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 1r8k_1_A DATA FIRST_RESID 3 DATA SEQUENCE SAQRVVITPG EPAGSGPDLV VQLAQRAWPI ELVVCADGAL LTERAAXLGL DATA SEQUENCE PLSLLPYSPD VPAAPQPAGT LTLLPVSLRA PAISGQLTVE NGPYVVETLA DATA SEQUENCE RACDGCLNGE FAALITGPVH KGVINDAGIS FTGHTEFFEE RSQAKKVVXX DATA SEQUENCE LATEELRVAL ATTHLPLRAI ADAITPALLH EVIAILHHDL RTKFGIAEPR DATA SEQUENCE ILVCGLNPHA GEGGHXGTEE IDTIIPVLDE LRAQGXKLNG PLPADTLFQP DATA SEQUENCE KYLDNADAVL AXYHDQGLPV LKYQGFGRGV NITLGLPFIR TSVDHGTALE DATA SEQUENCE LAGRGKADVG SFITALNLAI KXIVNTQ 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.621 174.600 0.035 0.000 1.055 3 S CA 0.000 58.216 58.200 0.027 0.000 1.107 3 S CB 0.000 63.214 63.200 0.023 0.000 0.593 4 A N 2.503 125.347 122.820 0.040 0.000 2.592 4 A HA 0.226 4.547 4.320 0.001 0.000 0.250 4 A C 0.616 178.233 177.584 0.055 0.000 1.017 4 A CA 0.793 52.861 52.037 0.051 0.000 0.794 4 A CB 0.140 19.172 19.000 0.054 0.000 0.917 4 A HN 0.509 nan 8.150 nan 0.000 0.515 5 Q N 1.279 121.116 119.800 0.061 0.000 2.240 5 Q HA 0.523 4.864 4.340 0.001 0.000 0.260 5 Q C -0.248 175.800 176.000 0.081 0.000 1.018 5 Q CA -0.384 55.458 55.803 0.064 0.000 0.898 5 Q CB 1.539 30.310 28.738 0.055 0.000 1.301 5 Q HN 0.790 nan 8.270 nan 0.000 0.469 6 R N 0.175 120.737 120.500 0.102 0.000 2.562 6 R HA 0.589 4.930 4.340 0.001 0.000 0.298 6 R C -0.485 175.893 176.300 0.130 0.000 0.961 6 R CA -0.611 55.573 56.100 0.141 0.000 0.881 6 R CB 1.723 32.176 30.300 0.255 0.000 1.159 6 R HN 0.464 nan 8.270 nan 0.000 0.450 7 V N -0.331 119.594 119.914 0.018 0.000 2.960 7 V HA 0.698 4.818 4.120 0.001 0.000 0.315 7 V C -0.640 175.269 176.094 -0.308 0.000 1.087 7 V CA -0.856 61.398 62.300 -0.076 0.000 0.982 7 V CB 1.998 33.757 31.823 -0.106 0.000 1.039 7 V HN 0.448 nan 8.190 nan 0.000 0.437 8 V N 4.077 123.693 119.914 -0.496 0.000 2.555 8 V HA 0.661 4.782 4.120 0.001 0.000 0.302 8 V C -0.545 175.304 176.094 -0.408 0.000 1.038 8 V CA -0.569 61.268 62.300 -0.771 0.000 0.887 8 V CB 1.431 32.408 31.823 -1.411 0.000 0.991 8 V HN 0.856 nan 8.190 nan 0.000 0.434 9 I N 5.564 125.938 120.570 -0.327 0.000 2.433 9 I HA 0.465 4.635 4.170 0.001 0.000 0.292 9 I C -0.183 175.867 176.117 -0.110 0.000 1.001 9 I CA -0.491 60.716 61.300 -0.155 0.000 1.119 9 I CB 2.458 40.364 38.000 -0.157 0.000 1.289 9 I HN 0.722 nan 8.210 nan 0.000 0.438 10 T N 2.284 116.834 114.554 -0.006 0.000 2.772 10 T HA 0.368 4.718 4.350 0.001 0.000 0.288 10 T C -2.282 172.488 174.700 0.117 0.000 0.994 10 T CA -2.074 60.034 62.100 0.014 0.000 0.951 10 T CB 1.693 70.581 68.868 0.033 0.000 0.933 10 T HN 0.228 nan 8.240 nan 0.000 0.447 11 P HA 0.107 nan 4.420 nan 0.000 0.218 11 P C 1.177 178.592 177.300 0.191 0.000 1.148 11 P CA 1.931 65.135 63.100 0.172 0.000 0.822 11 P CB -0.224 31.538 31.700 0.104 0.000 0.784 12 G N -0.774 108.103 108.800 0.128 0.000 2.466 12 G HA2 -0.189 3.771 3.960 0.001 0.000 0.218 12 G HA3 -0.189 3.771 3.960 0.001 0.000 0.218 12 G C -0.754 174.210 174.900 0.108 0.000 1.237 12 G CA -0.379 44.788 45.100 0.111 0.000 0.954 12 G HN 0.290 nan 8.290 nan 0.000 0.580 13 E N 2.584 122.839 120.200 0.091 0.000 2.606 13 E HA 0.218 4.569 4.350 0.001 0.000 0.248 13 E C -0.239 176.423 176.600 0.103 0.000 1.005 13 E CA -0.436 56.015 56.400 0.085 0.000 0.946 13 E CB 0.762 30.507 29.700 0.075 0.000 0.928 13 E HN 0.234 nan 8.360 nan 0.000 0.494 14 P HA -0.210 nan 4.420 nan 0.000 0.218 14 P C 0.575 177.879 177.300 0.006 0.000 1.148 14 P CA 1.599 64.735 63.100 0.061 0.000 0.822 14 P CB 0.187 31.859 31.700 -0.048 0.000 0.784 15 A N -0.336 122.478 122.820 -0.009 0.000 2.123 15 A HA 0.299 4.620 4.320 0.001 0.000 0.214 15 A C 1.598 179.180 177.584 -0.004 0.000 1.152 15 A CA 0.746 52.767 52.037 -0.026 0.000 0.728 15 A CB -1.064 17.902 19.000 -0.057 0.000 0.814 15 A HN 0.323 nan 8.150 nan 0.000 0.464 16 G N -1.587 107.229 108.800 0.025 0.000 2.509 16 G HA2 0.355 4.316 3.960 0.001 0.000 0.269 16 G HA3 0.355 4.316 3.960 0.001 0.000 0.269 16 G C 0.690 175.629 174.900 0.065 0.000 1.416 16 G CA 0.441 45.572 45.100 0.051 0.000 1.052 16 G HN 0.163 nan 8.290 nan 0.000 0.542 17 S N -0.602 115.151 115.700 0.089 0.000 2.575 17 S HA 0.097 4.567 4.470 0.001 0.000 0.215 17 S C 2.259 176.946 174.600 0.145 0.000 0.966 17 S CA 0.512 58.767 58.200 0.093 0.000 0.911 17 S CB 0.295 63.537 63.200 0.070 0.000 0.780 17 S HN 0.771 nan 8.310 nan 0.000 0.514 18 G N 3.300 112.211 108.800 0.184 0.000 2.476 18 G HA2 -0.167 3.794 3.960 0.001 0.000 0.218 18 G HA3 -0.167 3.794 3.960 0.001 0.000 0.218 18 G C -0.894 174.105 174.900 0.165 0.000 1.164 18 G CA 0.810 46.063 45.100 0.256 0.000 0.768 18 G HN 0.401 nan 8.290 nan 0.000 0.560 19 P HA -0.045 nan 4.420 nan 0.000 0.215 19 P C 1.033 178.344 177.300 0.018 0.000 1.157 19 P CA 1.585 64.714 63.100 0.050 0.000 0.868 19 P CB -0.067 31.660 31.700 0.045 0.000 0.788 20 D N -0.699 119.722 120.400 0.034 0.000 2.116 20 D HA -0.163 4.478 4.640 0.001 0.000 0.193 20 D C 1.930 178.234 176.300 0.007 0.000 0.998 20 D CA 1.097 55.110 54.000 0.021 0.000 0.836 20 D CB -1.038 39.782 40.800 0.033 0.000 0.951 20 D HN 0.132 nan 8.370 nan 0.000 0.449 21 L N 0.206 121.451 121.223 0.036 0.000 2.046 21 L HA -0.147 4.194 4.340 0.001 0.000 0.208 21 L C 2.382 179.128 176.870 -0.208 0.000 1.077 21 L CA 0.646 55.490 54.840 0.006 0.000 0.747 21 L CB -0.448 41.748 42.059 0.227 0.000 0.896 21 L HN 0.018 nan 8.230 nan 0.000 0.432 22 V N -1.001 118.740 119.914 -0.289 0.000 2.427 22 V HA -0.201 3.919 4.120 0.001 0.000 0.248 22 V C 2.379 178.357 176.094 -0.193 0.000 1.051 22 V CA 1.210 63.277 62.300 -0.390 0.000 1.048 22 V CB -0.149 31.488 31.823 -0.310 0.000 0.666 22 V HN 0.201 nan 8.190 nan 0.000 0.456 23 V N -0.340 119.513 119.914 -0.101 0.000 2.515 23 V HA -0.271 3.849 4.120 0.001 0.000 0.250 23 V C 2.441 178.520 176.094 -0.024 0.000 1.058 23 V CA 1.824 64.096 62.300 -0.047 0.000 1.064 23 V CB -0.544 31.266 31.823 -0.023 0.000 0.675 23 V HN 0.595 nan 8.190 nan 0.000 0.461 24 Q N -0.011 119.774 119.800 -0.026 0.000 2.079 24 Q HA -0.168 4.173 4.340 0.001 0.000 0.200 24 Q C 2.237 178.261 176.000 0.040 0.000 0.974 24 Q CA 1.812 57.621 55.803 0.009 0.000 0.840 24 Q CB -0.319 28.430 28.738 0.019 0.000 0.898 24 Q HN 0.744 nan 8.270 nan 0.000 0.430 25 L N -2.017 119.214 121.223 0.014 0.000 2.376 25 L HA 0.162 4.503 4.340 0.001 0.000 0.219 25 L C 1.970 179.001 176.870 0.268 0.000 1.133 25 L CA 1.558 56.485 54.840 0.145 0.000 0.816 25 L CB -0.491 41.572 42.059 0.007 0.000 0.933 25 L HN -0.043 nan 8.230 nan 0.000 0.449 26 A N -0.781 122.106 122.820 0.111 0.000 2.206 26 A HA -0.010 4.311 4.320 0.001 0.000 0.211 26 A C 2.027 179.697 177.584 0.142 0.000 1.158 26 A CA 0.491 52.611 52.037 0.139 0.000 0.761 26 A CB -0.411 18.607 19.000 0.030 0.000 0.801 26 A HN 0.526 nan 8.150 nan 0.000 0.473 27 Q N 0.074 119.938 119.800 0.107 0.000 2.488 27 Q HA -0.062 4.279 4.340 0.001 0.000 0.211 27 Q C 0.592 176.611 176.000 0.032 0.000 0.967 27 Q CA 0.805 56.642 55.803 0.057 0.000 0.926 27 Q CB -0.198 28.562 28.738 0.036 0.000 0.992 27 Q HN 0.920 nan 8.270 nan 0.000 0.506 28 R N -1.805 118.719 120.500 0.041 0.000 2.854 28 R HA 0.769 5.109 4.340 0.001 0.000 0.271 28 R C -0.757 175.449 176.300 -0.156 0.000 0.994 28 R CA -0.612 55.421 56.100 -0.111 0.000 0.945 28 R CB 1.083 31.229 30.300 -0.257 0.000 1.194 28 R HN -0.136 nan 8.270 nan 0.000 0.476 29 A N 1.043 123.731 122.820 -0.221 0.000 2.332 29 A HA 0.513 4.833 4.320 0.001 0.000 0.258 29 A C -1.288 176.052 177.584 -0.406 0.000 1.087 29 A CA -0.378 51.575 52.037 -0.140 0.000 0.802 29 A CB 0.014 18.963 19.000 -0.084 0.000 1.042 29 A HN 0.622 nan 8.150 nan 0.000 0.489 30 W N -0.180 121.119 121.300 -0.003 0.000 3.032 30 W HA 0.492 5.153 4.660 0.002 0.000 0.335 30 W C -1.820 174.702 176.519 0.005 0.000 1.154 30 W CA -1.602 55.742 57.345 -0.001 0.000 1.204 30 W CB 1.526 30.983 29.460 -0.005 0.000 1.416 30 W HN 0.534 nan 8.180 nan 0.000 0.521 31 P HA -0.043 nan 4.420 nan 0.000 0.234 31 P C 0.130 177.516 177.300 0.143 0.000 1.167 31 P CA 1.197 64.380 63.100 0.138 0.000 0.763 31 P CB 0.684 32.450 31.700 0.110 0.000 0.835 32 I N -4.075 116.609 120.570 0.189 0.000 3.067 32 I HA 0.567 4.738 4.170 0.001 0.000 0.312 32 I C -0.293 175.891 176.117 0.111 0.000 1.073 32 I CA -1.770 59.603 61.300 0.122 0.000 1.016 32 I CB 2.004 40.055 38.000 0.085 0.000 1.227 32 I HN -0.343 nan 8.210 nan 0.000 0.456 33 E N 2.797 123.042 120.200 0.075 0.000 2.200 33 E HA 0.393 4.744 4.350 0.001 0.000 0.283 33 E C -1.325 175.270 176.600 -0.008 0.000 1.015 33 E CA -0.650 55.787 56.400 0.062 0.000 0.819 33 E CB 1.137 30.892 29.700 0.092 0.000 1.081 33 E HN 0.565 nan 8.360 nan 0.000 0.397 34 L N 5.536 126.725 121.223 -0.058 0.000 2.288 34 L HA 0.266 4.607 4.340 0.001 0.000 0.283 34 L C -0.661 176.115 176.870 -0.157 0.000 1.072 34 L CA -0.855 53.883 54.840 -0.168 0.000 0.862 34 L CB 0.910 42.808 42.059 -0.269 0.000 1.245 34 L HN 0.371 nan 8.230 nan 0.000 0.432 35 V N 4.634 124.417 119.914 -0.218 0.000 2.389 35 V HA 0.129 4.250 4.120 0.001 0.000 0.264 35 V C 0.446 176.328 176.094 -0.355 0.000 1.049 35 V CA -0.410 61.713 62.300 -0.294 0.000 0.932 35 V CB 1.427 32.960 31.823 -0.484 0.000 1.011 35 V HN 0.377 nan 8.190 nan 0.000 0.475 36 V N 4.919 124.694 119.914 -0.232 0.000 2.364 36 V HA 0.175 4.296 4.120 0.001 0.000 0.272 36 V C 0.384 176.377 176.094 -0.167 0.000 1.036 36 V CA -0.420 61.764 62.300 -0.194 0.000 0.880 36 V CB 1.324 33.071 31.823 -0.126 0.000 0.991 36 V HN 0.989 nan 8.190 nan 0.000 0.460 37 C N 6.731 125.918 119.300 -0.187 0.000 2.192 37 C HA 0.825 5.286 4.460 0.001 0.000 0.337 37 C C 0.526 175.469 174.990 -0.079 0.000 1.103 37 C CA 0.326 59.259 59.018 -0.141 0.000 1.581 37 C CB -1.744 25.886 27.740 -0.184 0.000 2.070 37 C HN 1.111 nan 8.230 nan 0.000 0.485 38 A N 4.477 127.297 122.820 -0.001 0.000 2.467 38 A HA 0.518 4.838 4.320 0.001 0.000 0.301 38 A C -1.427 176.278 177.584 0.201 0.000 1.126 38 A CA -0.411 51.698 52.037 0.120 0.000 0.632 38 A CB 0.376 19.446 19.000 0.117 0.000 1.331 38 A HN 0.639 nan 8.150 nan 0.000 0.482 39 D N 0.334 120.910 120.400 0.292 0.000 2.317 39 D HA 0.382 5.023 4.640 0.001 0.000 0.252 39 D C 1.334 177.670 176.300 0.059 0.000 1.174 39 D CA 0.693 54.772 54.000 0.133 0.000 0.866 39 D CB 1.527 42.307 40.800 -0.033 0.000 1.127 39 D HN 0.652 nan 8.370 nan 0.000 0.467 40 G N 3.342 112.168 108.800 0.044 0.000 2.418 40 G HA2 -0.237 3.724 3.960 0.001 0.000 0.217 40 G HA3 -0.237 3.724 3.960 0.001 0.000 0.217 40 G C 1.419 176.324 174.900 0.008 0.000 1.158 40 G CA 0.980 46.095 45.100 0.026 0.000 0.771 40 G HN 0.616 nan 8.290 nan 0.000 0.545 41 A N 0.509 123.328 122.820 -0.002 0.000 1.933 41 A HA 0.030 4.351 4.320 0.001 0.000 0.218 41 A C 2.347 179.918 177.584 -0.021 0.000 1.175 41 A CA 1.731 53.761 52.037 -0.013 0.000 0.628 41 A CB -0.461 18.526 19.000 -0.022 0.000 0.814 41 A HN 0.476 nan 8.150 nan 0.000 0.444 42 L N 0.028 121.232 121.223 -0.032 0.000 1.971 42 L HA -0.191 4.150 4.340 0.001 0.000 0.215 42 L C 2.346 179.207 176.870 -0.015 0.000 1.072 42 L CA 2.051 56.868 54.840 -0.038 0.000 0.758 42 L CB -0.646 41.380 42.059 -0.055 0.000 0.889 42 L HN 0.427 nan 8.230 nan 0.000 0.433 43 L N -1.193 120.029 121.223 -0.002 0.000 2.012 43 L HA -0.253 4.087 4.340 0.001 0.000 0.210 43 L C 2.427 179.294 176.870 -0.005 0.000 1.073 43 L CA 1.985 56.824 54.840 -0.001 0.000 0.748 43 L CB -1.306 40.753 42.059 -0.001 0.000 0.891 43 L HN 0.319 nan 8.230 nan 0.000 0.431 44 T N -0.858 113.693 114.554 -0.004 0.000 2.684 44 T HA -0.274 4.076 4.350 0.001 0.000 0.267 44 T C 1.794 176.491 174.700 -0.006 0.000 1.036 44 T CA 1.849 63.947 62.100 -0.003 0.000 1.148 44 T CB -0.192 68.675 68.868 -0.002 0.000 0.863 44 T HN 0.432 nan 8.240 nan 0.000 0.436 45 E N 0.396 120.590 120.200 -0.010 0.000 2.077 45 E HA -0.207 4.144 4.350 0.001 0.000 0.193 45 E C 2.407 179.001 176.600 -0.010 0.000 0.989 45 E CA 1.049 57.441 56.400 -0.013 0.000 0.800 45 E CB -0.016 29.672 29.700 -0.020 0.000 0.746 45 E HN 0.120 nan 8.360 nan 0.000 0.452 46 R N 0.306 120.800 120.500 -0.009 0.000 2.092 46 R HA 0.002 4.343 4.340 0.001 0.000 0.231 46 R C 2.081 178.379 176.300 -0.003 0.000 1.119 46 R CA 1.412 57.508 56.100 -0.006 0.000 0.970 46 R CB -0.618 29.681 30.300 -0.002 0.000 0.864 46 R HN 0.296 nan 8.270 nan 0.000 0.440 47 A N 0.457 123.275 122.820 -0.004 0.000 1.902 47 A HA 0.117 4.438 4.320 0.001 0.000 0.217 47 A C 1.439 179.022 177.584 -0.001 0.000 1.181 47 A CA 1.222 53.258 52.037 -0.002 0.000 0.623 47 A CB -1.007 17.992 19.000 -0.001 0.000 0.818 47 A HN 0.445 nan 8.150 nan 0.000 0.443 51 G N 1.841 110.642 108.800 0.001 0.000 2.249 51 G HA2 -0.276 3.685 3.960 0.001 0.000 0.273 51 G HA3 -0.276 3.685 3.960 0.001 0.000 0.273 51 G C -0.157 174.744 174.900 0.002 0.000 1.036 51 G CA 0.556 45.657 45.100 0.001 0.000 0.824 51 G HN 0.228 nan 8.290 nan 0.000 0.504 52 L N 1.169 122.393 121.223 0.003 0.000 2.322 52 L HA 0.488 4.829 4.340 0.001 0.000 0.281 52 L C -1.521 175.352 176.870 0.004 0.000 1.014 52 L CA -2.357 52.486 54.840 0.004 0.000 0.815 52 L CB 2.058 44.120 42.059 0.006 0.000 1.247 52 L HN -0.028 nan 8.230 nan 0.000 0.421 53 P HA 0.255 nan 4.420 nan 0.000 0.272 53 P C -1.168 176.137 177.300 0.009 0.000 1.223 53 P CA -0.356 62.748 63.100 0.006 0.000 0.784 53 P CB 1.965 33.669 31.700 0.007 0.000 0.923 54 L N 1.094 122.322 121.223 0.008 0.000 2.611 54 L HA 0.413 4.754 4.340 0.001 0.000 0.260 54 L C -1.304 175.573 176.870 0.011 0.000 0.924 54 L CA -0.021 54.825 54.840 0.010 0.000 0.901 54 L CB 2.098 44.160 42.059 0.005 0.000 1.369 54 L HN 0.272 nan 8.230 nan 0.000 0.415 55 S N 4.745 120.454 115.700 0.015 0.000 2.561 55 S HA 0.724 5.194 4.470 0.001 0.000 0.303 55 S C -0.976 173.636 174.600 0.019 0.000 1.110 55 S CA -0.503 57.707 58.200 0.017 0.000 1.034 55 S CB 1.368 64.579 63.200 0.018 0.000 1.010 55 S HN 0.545 nan 8.310 nan 0.000 0.482 56 L N 4.167 125.402 121.223 0.019 0.000 2.264 56 L HA 0.510 4.850 4.340 0.001 0.000 0.289 56 L C -0.696 176.193 176.870 0.032 0.000 1.044 56 L CA -0.527 54.328 54.840 0.024 0.000 0.807 56 L CB 0.624 42.696 42.059 0.022 0.000 1.192 56 L HN 0.379 nan 8.230 nan 0.000 0.425 57 L N 5.664 126.912 121.223 0.040 0.000 2.307 57 L HA 0.492 4.833 4.340 0.001 0.000 0.282 57 L C -2.052 174.858 176.870 0.068 0.000 1.051 57 L CA -2.008 52.861 54.840 0.049 0.000 0.804 57 L CB 1.442 43.533 42.059 0.052 0.000 1.197 57 L HN 0.355 nan 8.230 nan 0.000 0.431 58 P HA -0.061 nan 4.420 nan 0.000 0.271 58 P C -1.087 176.289 177.300 0.127 0.000 1.216 58 P CA -0.207 62.944 63.100 0.085 0.000 0.771 58 P CB 0.538 32.267 31.700 0.049 0.000 0.864 59 Y N 3.091 123.414 120.300 0.038 0.000 2.537 59 Y HA 0.177 4.727 4.550 0.001 0.000 0.339 59 Y C -0.405 175.525 175.900 0.049 0.000 1.066 59 Y CA -0.059 58.074 58.100 0.056 0.000 1.357 59 Y CB 0.109 38.619 38.460 0.084 0.000 1.175 59 Y HN 0.214 nan 8.280 nan 0.000 0.525 60 S N 9.205 124.666 115.700 -0.398 0.000 2.622 60 S HA 0.226 4.696 4.470 0.001 0.000 0.283 60 S C -2.029 172.266 174.600 -0.508 0.000 1.197 60 S CA -1.093 56.847 58.200 -0.434 0.000 1.146 60 S CB 1.331 64.431 63.200 -0.166 0.000 1.007 60 S HN 0.657 nan 8.310 nan 0.000 0.478 61 P HA -0.045 nan 4.420 nan 0.000 0.230 61 P C 0.087 177.281 177.300 -0.176 0.000 1.158 61 P CA 0.867 63.739 63.100 -0.381 0.000 0.769 61 P CB 0.233 31.736 31.700 -0.328 0.000 0.807 62 D N -0.328 119.973 120.400 -0.166 0.000 2.323 62 D HA 0.003 4.644 4.640 0.001 0.000 0.209 62 D C 0.782 177.042 176.300 -0.066 0.000 0.973 62 D CA 0.391 54.334 54.000 -0.096 0.000 0.874 62 D CB 0.201 40.950 40.800 -0.086 0.000 0.930 62 D HN 0.102 nan 8.370 nan 0.000 0.521 63 V N 1.696 121.569 119.914 -0.069 0.000 2.547 63 V HA 0.385 4.506 4.120 0.001 0.000 0.299 63 V C -2.343 173.742 176.094 -0.015 0.000 1.040 63 V CA -2.138 60.141 62.300 -0.035 0.000 0.913 63 V CB 1.905 33.710 31.823 -0.030 0.000 0.992 63 V HN -0.124 nan 8.190 nan 0.000 0.449 64 P HA 0.139 nan 4.420 nan 0.000 0.267 64 P C -0.377 176.946 177.300 0.038 0.000 1.201 64 P CA 0.053 63.164 63.100 0.017 0.000 0.775 64 P CB 0.531 32.240 31.700 0.016 0.000 0.854 65 A N 1.440 124.294 122.820 0.057 0.000 2.386 65 A HA 0.544 4.864 4.320 0.001 0.000 0.248 65 A C 0.187 177.811 177.584 0.067 0.000 1.082 65 A CA 0.221 52.308 52.037 0.083 0.000 0.789 65 A CB -0.221 18.837 19.000 0.096 0.000 1.025 65 A HN 0.728 nan 8.150 nan 0.000 0.490 66 A N 2.137 125.002 122.820 0.075 0.000 2.486 66 A HA 0.743 5.064 4.320 0.001 0.000 0.300 66 A C -3.016 174.613 177.584 0.075 0.000 1.048 66 A CA -1.704 50.372 52.037 0.064 0.000 0.696 66 A CB 0.975 20.008 19.000 0.054 0.000 1.278 66 A HN 0.562 nan 8.150 nan 0.000 0.405 67 P HA 0.085 nan 4.420 nan 0.000 0.261 67 P C -0.528 176.833 177.300 0.103 0.000 1.173 67 P CA 0.499 63.656 63.100 0.094 0.000 0.760 67 P CB 0.372 32.117 31.700 0.075 0.000 0.783 68 Q N 6.147 126.034 119.800 0.144 0.000 2.281 68 Q HA 0.154 4.495 4.340 0.001 0.000 0.267 68 Q C -2.112 173.977 176.000 0.149 0.000 1.053 68 Q CA -1.653 54.239 55.803 0.149 0.000 0.905 68 Q CB -0.087 28.760 28.738 0.181 0.000 1.195 68 Q HN 0.313 nan 8.270 nan 0.000 0.398 69 P HA 0.121 nan 4.420 nan 0.000 0.277 69 P C -1.090 176.255 177.300 0.075 0.000 1.240 69 P CA -0.372 62.768 63.100 0.067 0.000 0.798 69 P CB 0.828 32.556 31.700 0.045 0.000 0.979 70 A N 1.572 124.417 122.820 0.042 0.000 2.531 70 A HA 0.380 4.701 4.320 0.001 0.000 0.236 70 A C 1.469 179.077 177.584 0.040 0.000 1.062 70 A CA 0.851 52.910 52.037 0.036 0.000 0.760 70 A CB -1.564 17.434 19.000 -0.004 0.000 0.995 70 A HN 0.913 nan 8.150 nan 0.000 0.501 71 G N 1.058 109.887 108.800 0.048 0.000 2.143 71 G HA2 -0.021 3.940 3.960 0.001 0.000 0.248 71 G HA3 -0.021 3.940 3.960 0.001 0.000 0.248 71 G C 0.405 175.327 174.900 0.037 0.000 0.991 71 G CA 1.186 46.307 45.100 0.035 0.000 0.689 71 G HN 2.654 nan 8.290 nan 0.000 0.522 72 T N -2.290 112.294 114.554 0.051 0.000 2.883 72 T HA 0.796 5.146 4.350 0.001 0.000 0.301 72 T C -0.719 174.006 174.700 0.041 0.000 1.158 72 T CA -0.867 61.258 62.100 0.042 0.000 1.007 72 T CB 2.869 71.763 68.868 0.045 0.000 1.186 72 T HN 0.756 nan 8.240 nan 0.000 0.499 73 L N 0.768 122.004 121.223 0.021 0.000 2.424 73 L HA 0.638 4.978 4.340 0.001 0.000 0.258 73 L C -0.410 176.467 176.870 0.012 0.000 0.995 73 L CA -1.048 53.790 54.840 -0.003 0.000 0.821 73 L CB 2.925 44.964 42.059 -0.034 0.000 1.383 73 L HN 0.787 nan 8.230 nan 0.000 0.410 74 T N 2.712 117.270 114.554 0.007 0.000 2.743 74 T HA 0.454 4.804 4.350 0.001 0.000 0.292 74 T C -0.535 174.182 174.700 0.029 0.000 0.972 74 T CA -0.241 61.889 62.100 0.051 0.000 0.967 74 T CB 1.051 69.973 68.868 0.090 0.000 0.926 74 T HN 0.216 nan 8.240 nan 0.000 0.459 75 L N 5.014 126.274 121.223 0.061 0.000 2.275 75 L HA 0.594 4.934 4.340 0.001 0.000 0.288 75 L C -0.813 176.115 176.870 0.097 0.000 1.046 75 L CA -0.806 54.062 54.840 0.046 0.000 0.805 75 L CB 0.899 42.985 42.059 0.044 0.000 1.193 75 L HN 0.469 nan 8.230 nan 0.000 0.426 76 L N 8.851 130.093 121.223 0.031 0.000 2.321 76 L HA 0.581 4.921 4.340 0.001 0.000 0.272 76 L C -2.325 174.581 176.870 0.060 0.000 1.050 76 L CA -2.438 52.446 54.840 0.073 0.000 0.893 76 L CB 0.396 42.410 42.059 -0.076 0.000 1.272 76 L HN 0.455 nan 8.230 nan 0.000 0.435 77 P HA 0.051 nan 4.420 nan 0.000 0.264 77 P C -1.006 176.347 177.300 0.088 0.000 1.193 77 P CA 0.196 63.346 63.100 0.084 0.000 0.763 77 P CB 1.122 32.870 31.700 0.080 0.000 0.810 78 V N 3.239 123.223 119.914 0.117 0.000 2.577 78 V HA 0.119 4.239 4.120 0.001 0.000 0.294 78 V C 0.100 176.349 176.094 0.259 0.000 1.052 78 V CA -0.488 61.899 62.300 0.145 0.000 0.891 78 V CB 1.841 33.701 31.823 0.063 0.000 1.017 78 V HN 0.483 nan 8.190 nan 0.000 0.436 79 S N 5.245 121.052 115.700 0.179 0.000 2.565 79 S HA 0.594 5.065 4.470 0.001 0.000 0.276 79 S C 0.030 174.692 174.600 0.103 0.000 1.326 79 S CA -0.473 57.795 58.200 0.113 0.000 1.045 79 S CB 0.902 64.136 63.200 0.056 0.000 0.918 79 S HN 0.522 nan 8.310 nan 0.000 0.505 80 L N 2.473 123.616 121.223 -0.134 0.000 2.452 80 L HA 0.268 4.609 4.340 0.001 0.000 0.267 80 L C 1.503 178.305 176.870 -0.112 0.000 1.188 80 L CA -0.450 54.191 54.840 -0.330 0.000 0.821 80 L CB 0.375 42.174 42.059 -0.433 0.000 1.102 80 L HN 0.572 nan 8.230 nan 0.000 0.470 81 R N 1.406 121.858 120.500 -0.079 0.000 2.127 81 R HA 0.254 4.595 4.340 0.001 0.000 0.217 81 R C -0.092 176.177 176.300 -0.051 0.000 1.074 81 R CA 0.612 56.694 56.100 -0.030 0.000 0.991 81 R CB 0.019 30.318 30.300 -0.002 0.000 0.895 81 R HN 0.721 nan 8.270 nan 0.000 0.450 82 A N -0.269 122.501 122.820 -0.084 0.000 2.566 82 A HA 0.669 4.990 4.320 0.001 0.000 0.292 82 A C -2.721 174.802 177.584 -0.102 0.000 1.112 82 A CA -1.843 50.149 52.037 -0.075 0.000 0.707 82 A CB 1.074 20.039 19.000 -0.058 0.000 1.302 82 A HN -0.141 nan 8.150 nan 0.000 0.409 83 P HA 0.316 nan 4.420 nan 0.000 0.265 83 P C -0.511 176.732 177.300 -0.094 0.000 1.187 83 P CA 0.444 63.494 63.100 -0.083 0.000 0.766 83 P CB 0.655 32.321 31.700 -0.058 0.000 0.820 84 A N 3.923 126.681 122.820 -0.103 0.000 2.292 84 A HA 0.586 4.907 4.320 0.001 0.000 0.319 84 A C -0.575 176.969 177.584 -0.067 0.000 1.206 84 A CA -0.411 51.567 52.037 -0.098 0.000 0.835 84 A CB 0.153 19.079 19.000 -0.124 0.000 1.164 84 A HN 0.350 nan 8.150 nan 0.000 0.505 85 I N 1.918 122.454 120.570 -0.058 0.000 2.378 85 I HA 0.249 4.420 4.170 0.001 0.000 0.291 85 I C 0.541 176.635 176.117 -0.038 0.000 0.992 85 I CA -0.473 60.801 61.300 -0.043 0.000 1.154 85 I CB 1.055 39.031 38.000 -0.040 0.000 1.315 85 I HN 0.560 nan 8.210 nan 0.000 0.448 86 S N 4.359 120.042 115.700 -0.029 0.000 2.626 86 S HA 0.183 4.653 4.470 0.001 0.000 0.303 86 S C 1.343 175.929 174.600 -0.023 0.000 1.256 86 S CA 0.834 59.021 58.200 -0.020 0.000 1.069 86 S CB 0.099 63.291 63.200 -0.013 0.000 0.807 86 S HN 1.134 nan 8.310 nan 0.000 0.500 87 G N 2.440 111.227 108.800 -0.022 0.000 2.180 87 G HA2 -0.303 3.657 3.960 0.001 0.000 0.263 87 G HA3 -0.303 3.657 3.960 0.001 0.000 0.263 87 G C -0.045 174.829 174.900 -0.042 0.000 0.989 87 G CA 0.706 45.791 45.100 -0.026 0.000 0.692 87 G HN 0.756 nan 8.290 nan 0.000 0.526 88 Q N -0.121 119.649 119.800 -0.051 0.000 2.401 88 Q HA 0.625 4.966 4.340 0.001 0.000 0.260 88 Q C 0.338 176.289 176.000 -0.083 0.000 1.034 88 Q CA -0.909 54.857 55.803 -0.061 0.000 0.737 88 Q CB 0.543 29.253 28.738 -0.047 0.000 1.227 88 Q HN 0.359 nan 8.270 nan 0.000 0.488 89 L N 2.387 123.540 121.223 -0.118 0.000 2.456 89 L HA 0.286 4.626 4.340 0.001 0.000 0.272 89 L C 0.335 177.146 176.870 -0.099 0.000 1.189 89 L CA 0.340 55.091 54.840 -0.147 0.000 0.846 89 L CB 1.028 42.934 42.059 -0.255 0.000 1.111 89 L HN 0.547 nan 8.230 nan 0.000 0.475 90 T N 1.903 116.406 114.554 -0.084 0.000 3.031 90 T HA 0.134 4.485 4.350 0.001 0.000 0.305 90 T C 0.571 175.242 174.700 -0.049 0.000 0.985 90 T CA -0.544 61.520 62.100 -0.060 0.000 1.008 90 T CB 1.502 70.335 68.868 -0.057 0.000 1.005 90 T HN 0.389 nan 8.240 nan 0.000 0.444 91 V N 4.724 124.616 119.914 -0.036 0.000 2.439 91 V HA -0.118 4.002 4.120 0.001 0.000 0.253 91 V C 2.202 178.285 176.094 -0.018 0.000 1.074 91 V CA 2.302 64.588 62.300 -0.023 0.000 1.076 91 V CB -0.337 31.478 31.823 -0.013 0.000 0.664 91 V HN 0.894 nan 8.190 nan 0.000 0.461 92 E N 0.536 120.723 120.200 -0.022 0.000 2.130 92 E HA -0.202 4.149 4.350 0.001 0.000 0.196 92 E C 1.603 178.197 176.600 -0.010 0.000 0.998 92 E CA 1.516 57.906 56.400 -0.017 0.000 0.806 92 E CB -0.543 29.140 29.700 -0.027 0.000 0.738 92 E HN 0.678 nan 8.360 nan 0.000 0.459 93 N N 0.220 118.910 118.700 -0.018 0.000 2.313 93 N HA 0.039 4.779 4.740 0.001 0.000 0.207 93 N C 1.442 176.992 175.510 0.066 0.000 1.141 93 N CA 0.520 53.579 53.050 0.014 0.000 0.830 93 N CB 0.398 38.848 38.487 -0.062 0.000 1.008 93 N HN 0.177 nan 8.380 nan 0.000 0.481 94 G N 2.099 110.906 108.800 0.012 0.000 2.402 94 G HA2 -0.145 3.816 3.960 0.001 0.000 0.216 94 G HA3 -0.145 3.816 3.960 0.001 0.000 0.216 94 G C -0.725 174.152 174.900 -0.039 0.000 1.162 94 G CA 0.477 45.560 45.100 -0.029 0.000 0.777 94 G HN 0.303 nan 8.290 nan 0.000 0.539 95 P HA -0.102 nan 4.420 nan 0.000 0.218 95 P C 1.391 178.696 177.300 0.009 0.000 1.149 95 P CA 0.714 63.814 63.100 0.001 0.000 0.817 95 P CB -0.089 31.627 31.700 0.028 0.000 0.785 96 Y N 0.644 120.907 120.300 -0.063 0.000 2.097 96 Y HA -0.249 4.302 4.550 0.001 0.000 0.282 96 Y C 1.969 177.819 175.900 -0.084 0.000 1.152 96 Y CA 1.529 59.595 58.100 -0.056 0.000 1.136 96 Y CB -1.199 37.232 38.460 -0.048 0.000 0.975 96 Y HN -0.282 nan 8.280 nan 0.000 0.498 97 V N -0.218 119.562 119.914 -0.224 0.000 2.231 97 V HA -0.371 3.749 4.120 0.001 0.000 0.248 97 V C 2.450 178.287 176.094 -0.428 0.000 1.054 97 V CA 2.097 64.168 62.300 -0.383 0.000 1.015 97 V CB -1.191 30.473 31.823 -0.265 0.000 0.638 97 V HN 0.421 nan 8.190 nan 0.000 0.444 98 V N -0.164 119.523 119.914 -0.378 0.000 2.332 98 V HA -0.333 3.788 4.120 0.001 0.000 0.248 98 V C 2.454 178.414 176.094 -0.222 0.000 1.055 98 V CA 2.407 64.476 62.300 -0.384 0.000 1.038 98 V CB -0.694 30.998 31.823 -0.218 0.000 0.651 98 V HN 0.682 nan 8.190 nan 0.000 0.450 99 E N 0.527 120.631 120.200 -0.159 0.000 2.058 99 E HA -0.265 4.085 4.350 0.001 0.000 0.194 99 E C 2.346 178.879 176.600 -0.112 0.000 0.997 99 E CA 2.058 58.410 56.400 -0.079 0.000 0.801 99 E CB -0.176 29.487 29.700 -0.061 0.000 0.746 99 E HN 0.813 nan 8.360 nan 0.000 0.450 100 T N -0.627 113.769 114.554 -0.265 0.000 2.788 100 T HA -0.142 4.208 4.350 0.001 0.000 0.268 100 T C 2.018 176.664 174.700 -0.089 0.000 1.044 100 T CA 1.193 63.159 62.100 -0.223 0.000 1.139 100 T CB -0.421 68.223 68.868 -0.374 0.000 0.867 100 T HN 0.150 nan 8.240 nan 0.000 0.454 101 L N 0.815 121.970 121.223 -0.113 0.000 2.093 101 L HA 0.108 4.449 4.340 0.001 0.000 0.208 101 L C 3.374 180.439 176.870 0.326 0.000 1.085 101 L CA 1.181 56.041 54.840 0.034 0.000 0.755 101 L CB -0.853 40.948 42.059 -0.431 0.000 0.904 101 L HN 0.390 nan 8.230 nan 0.000 0.435 102 A N 0.269 123.265 122.820 0.294 0.000 1.930 102 A HA -0.213 4.108 4.320 0.001 0.000 0.217 102 A C 2.373 180.104 177.584 0.246 0.000 1.175 102 A CA 1.592 53.880 52.037 0.419 0.000 0.627 102 A CB -0.398 18.810 19.000 0.347 0.000 0.815 102 A HN 0.267 nan 8.150 nan 0.000 0.443 103 R N 0.193 120.783 120.500 0.150 0.000 2.073 103 R HA 0.070 4.411 4.340 0.001 0.000 0.229 103 R C 2.112 178.489 176.300 0.128 0.000 1.120 103 R CA 1.848 58.018 56.100 0.117 0.000 0.967 103 R CB -0.841 29.502 30.300 0.072 0.000 0.862 103 R HN 0.359 nan 8.270 nan 0.000 0.436 104 A N -0.238 122.631 122.820 0.083 0.000 1.898 104 A HA -0.164 4.157 4.320 0.001 0.000 0.216 104 A C 2.607 180.182 177.584 -0.014 0.000 1.181 104 A CA 1.498 53.533 52.037 -0.004 0.000 0.620 104 A CB -1.388 17.567 19.000 -0.075 0.000 0.819 104 A HN 0.591 nan 8.150 nan 0.000 0.442 105 C N -0.110 119.242 119.300 0.087 0.000 2.413 105 C HA -0.134 4.326 4.460 0.001 0.000 0.276 105 C C 2.240 177.194 174.990 -0.060 0.000 1.248 105 C CA 1.624 60.635 59.018 -0.011 0.000 1.742 105 C CB -1.327 26.691 27.740 0.464 0.000 2.017 105 C HN 0.635 nan 8.230 nan 0.000 0.481 106 D N 0.183 120.624 120.400 0.068 0.000 2.144 106 D HA -0.011 4.630 4.640 0.001 0.000 0.199 106 D C 2.365 178.662 176.300 -0.005 0.000 0.984 106 D CA 1.703 55.731 54.000 0.047 0.000 0.834 106 D CB -0.874 39.973 40.800 0.077 0.000 0.955 106 D HN 0.666 nan 8.370 nan 0.000 0.465 107 G N -0.028 108.800 108.800 0.047 0.000 2.422 107 G HA2 -0.213 3.748 3.960 0.001 0.000 0.218 107 G HA3 -0.213 3.748 3.960 0.001 0.000 0.218 107 G C 1.773 176.596 174.900 -0.128 0.000 1.140 107 G CA 0.701 45.763 45.100 -0.064 0.000 0.775 107 G HN 0.318 nan 8.290 nan 0.000 0.545 108 C N 0.142 119.358 119.300 -0.141 0.000 2.464 108 C HA 0.245 4.706 4.460 0.001 0.000 0.278 108 C C 2.752 177.621 174.990 -0.203 0.000 1.375 108 C CA -0.009 58.813 59.018 -0.327 0.000 1.761 108 C CB -0.850 26.234 27.740 -1.094 0.000 1.944 108 C HN 0.402 nan 8.230 nan 0.000 0.509 109 L N 2.141 123.280 121.223 -0.140 0.000 2.217 109 L HA -0.064 4.276 4.340 0.001 0.000 0.211 109 L C 1.624 178.497 176.870 0.006 0.000 1.107 109 L CA 1.421 56.278 54.840 0.028 0.000 0.783 109 L CB -0.492 41.608 42.059 0.068 0.000 0.919 109 L HN 0.560 nan 8.230 nan 0.000 0.442 110 N N -0.779 117.893 118.700 -0.046 0.000 2.273 110 N HA 0.144 4.884 4.740 0.001 0.000 0.231 110 N C 1.012 176.474 175.510 -0.081 0.000 1.134 110 N CA 0.415 53.435 53.050 -0.050 0.000 0.856 110 N CB 0.640 39.094 38.487 -0.054 0.000 1.068 110 N HN 0.120 nan 8.380 nan 0.000 0.510 111 G N -0.021 108.730 108.800 -0.082 0.000 2.168 111 G HA2 -0.402 3.559 3.960 0.001 0.000 0.263 111 G HA3 -0.402 3.559 3.960 0.001 0.000 0.263 111 G C 0.712 175.512 174.900 -0.168 0.000 0.977 111 G CA 0.590 45.638 45.100 -0.086 0.000 0.659 111 G HN 0.488 nan 8.290 nan 0.000 0.533 112 E N -1.109 118.896 120.200 -0.325 0.000 2.077 112 E HA 0.068 4.419 4.350 0.001 0.000 0.193 112 E C 0.273 176.453 176.600 -0.700 0.000 0.989 112 E CA 0.821 56.853 56.400 -0.613 0.000 0.800 112 E CB 0.004 29.089 29.700 -1.025 0.000 0.746 112 E HN 0.524 nan 8.360 nan 0.000 0.452 113 F N -1.838 118.068 119.950 -0.073 0.000 2.546 113 F HA 0.439 4.967 4.527 0.001 0.000 0.320 113 F C 0.669 176.420 175.800 -0.081 0.000 1.076 113 F CA -0.666 57.276 58.000 -0.097 0.000 0.928 113 F CB 1.485 40.383 39.000 -0.168 0.000 1.189 113 F HN -0.193 nan 8.300 nan 0.000 0.465 114 A N 1.335 124.235 122.820 0.132 0.000 2.123 114 A HA 0.639 4.960 4.320 0.001 0.000 0.214 114 A C 0.730 178.355 177.584 0.068 0.000 1.152 114 A CA 1.107 53.189 52.037 0.075 0.000 0.728 114 A CB -0.308 18.727 19.000 0.059 0.000 0.814 114 A HN 0.937 nan 8.150 nan 0.000 0.464 115 A N -1.806 121.045 122.820 0.052 0.000 2.586 115 A HA 0.597 4.918 4.320 0.001 0.000 0.290 115 A C -1.935 175.617 177.584 -0.054 0.000 1.086 115 A CA -0.442 51.613 52.037 0.030 0.000 0.665 115 A CB 0.570 19.579 19.000 0.015 0.000 1.279 115 A HN 0.923 nan 8.150 nan 0.000 0.423 116 L N 0.924 122.116 121.223 -0.051 0.000 2.376 116 L HA 0.835 5.175 4.340 0.001 0.000 0.275 116 L C -1.766 175.057 176.870 -0.079 0.000 0.987 116 L CA -0.652 54.106 54.840 -0.137 0.000 0.828 116 L CB 1.010 42.922 42.059 -0.245 0.000 1.249 116 L HN 0.499 nan 8.230 nan 0.000 0.409 117 I N 4.051 124.573 120.570 -0.080 0.000 2.382 117 I HA 0.511 4.681 4.170 0.001 0.000 0.286 117 I C 0.208 176.313 176.117 -0.021 0.000 1.002 117 I CA -0.178 61.100 61.300 -0.036 0.000 1.135 117 I CB 1.996 40.018 38.000 0.037 0.000 1.288 117 I HN 0.718 nan 8.210 nan 0.000 0.448 118 T N 2.135 116.611 114.554 -0.131 0.000 2.829 118 T HA 0.810 5.161 4.350 0.001 0.000 0.282 118 T C 0.347 174.853 174.700 -0.323 0.000 0.990 118 T CA -0.773 61.225 62.100 -0.170 0.000 1.028 118 T CB 1.498 70.129 68.868 -0.394 0.000 0.951 118 T HN 0.669 nan 8.240 nan 0.000 0.460 119 G N 2.557 111.315 108.800 -0.069 0.000 2.557 119 G HA2 0.637 4.598 3.960 0.001 0.000 0.292 119 G HA3 0.637 4.598 3.960 0.001 0.000 0.292 119 G C -2.589 172.304 174.900 -0.012 0.000 1.237 119 G CA -1.818 43.238 45.100 -0.073 0.000 0.978 119 G HN 0.728 nan 8.290 nan 0.000 0.498 120 P HA 0.285 nan 4.420 nan 0.000 0.275 120 P C -0.240 177.151 177.300 0.152 0.000 1.227 120 P CA -0.073 63.091 63.100 0.107 0.000 0.781 120 P CB 1.508 33.281 31.700 0.121 0.000 0.906 121 V N -0.011 119.990 119.914 0.145 0.000 2.960 121 V HA 0.513 4.633 4.120 0.001 0.000 0.315 121 V C -0.476 175.644 176.094 0.044 0.000 1.087 121 V CA -0.808 61.513 62.300 0.034 0.000 0.982 121 V CB 2.072 33.792 31.823 -0.171 0.000 1.039 121 V HN 0.661 nan 8.190 nan 0.000 0.437 122 H N 2.964 121.986 119.070 -0.081 0.000 2.581 122 H HA 0.392 4.949 4.556 0.001 0.000 0.308 122 H C 0.784 176.054 175.328 -0.097 0.000 1.040 122 H CA -0.012 56.002 56.048 -0.055 0.000 1.231 122 H CB 1.939 31.678 29.762 -0.038 0.000 1.396 122 H HN 1.013 nan 8.280 nan 0.000 0.467 123 K N 3.016 123.289 120.400 -0.212 0.000 2.211 123 K HA -0.021 4.299 4.320 0.001 0.000 0.203 123 K C 1.731 178.296 176.600 -0.058 0.000 1.050 123 K CA 1.104 57.359 56.287 -0.054 0.000 0.945 123 K CB 0.072 32.618 32.500 0.076 0.000 0.732 123 K HN 0.513 nan 8.250 nan 0.000 0.451 124 G N 1.524 110.202 108.800 -0.205 0.000 2.421 124 G HA2 -0.245 3.716 3.960 0.001 0.000 0.216 124 G HA3 -0.245 3.716 3.960 0.001 0.000 0.216 124 G C 1.514 176.522 174.900 0.181 0.000 1.171 124 G CA 0.785 45.898 45.100 0.023 0.000 0.775 124 G HN 0.207 nan 8.290 nan 0.000 0.543 125 V N 0.702 120.842 119.914 0.376 0.000 2.626 125 V HA -0.014 4.107 4.120 0.001 0.000 0.252 125 V C 2.668 178.781 176.094 0.031 0.000 1.067 125 V CA 1.293 63.671 62.300 0.129 0.000 1.081 125 V CB -0.233 31.602 31.823 0.020 0.000 0.686 125 V HN 0.446 nan 8.190 nan 0.000 0.468 126 I N 0.168 120.730 120.570 -0.014 0.000 2.233 126 I HA -0.162 4.009 4.170 0.001 0.000 0.243 126 I C 2.344 178.444 176.117 -0.029 0.000 1.093 126 I CA 1.499 62.732 61.300 -0.111 0.000 1.380 126 I CB -0.539 37.251 38.000 -0.350 0.000 1.067 126 I HN 0.333 nan 8.210 nan 0.000 0.413 127 N N 0.844 119.555 118.700 0.018 0.000 2.188 127 N HA -0.168 4.573 4.740 0.001 0.000 0.184 127 N C 1.206 176.734 175.510 0.030 0.000 1.018 127 N CA 1.320 54.395 53.050 0.042 0.000 0.858 127 N CB -0.270 38.247 38.487 0.051 0.000 0.989 127 N HN 0.335 nan 8.380 nan 0.000 0.426 128 D N 0.691 121.107 120.400 0.028 0.000 2.310 128 D HA -0.014 4.627 4.640 0.001 0.000 0.212 128 D C 1.366 177.674 176.300 0.013 0.000 0.965 128 D CA 0.258 54.271 54.000 0.022 0.000 0.879 128 D CB -0.037 40.778 40.800 0.025 0.000 0.921 128 D HN 0.213 nan 8.370 nan 0.000 0.510 129 A N -0.253 122.572 122.820 0.007 0.000 2.251 129 A HA 0.416 4.737 4.320 0.001 0.000 0.209 129 A C 1.729 179.319 177.584 0.011 0.000 1.187 129 A CA 0.882 52.921 52.037 0.003 0.000 0.823 129 A CB -0.087 18.907 19.000 -0.009 0.000 0.846 129 A HN 0.213 nan 8.150 nan 0.000 0.486 130 G N -0.946 107.864 108.800 0.018 0.000 2.132 130 G HA2 -0.193 3.768 3.960 0.001 0.000 0.234 130 G HA3 -0.193 3.768 3.960 0.001 0.000 0.234 130 G C -0.053 174.868 174.900 0.035 0.000 0.989 130 G CA 0.208 45.323 45.100 0.025 0.000 0.676 130 G HN 0.469 nan 8.290 nan 0.000 0.522 131 I N 1.807 122.401 120.570 0.041 0.000 2.355 131 I HA 0.325 4.496 4.170 0.001 0.000 0.288 131 I C 0.513 176.696 176.117 0.111 0.000 0.999 131 I CA -0.735 60.606 61.300 0.069 0.000 1.163 131 I CB 1.811 39.842 38.000 0.051 0.000 1.316 131 I HN 0.046 nan 8.210 nan 0.000 0.454 132 S N 6.382 122.152 115.700 0.117 0.000 2.515 132 S HA 0.246 4.717 4.470 0.001 0.000 0.285 132 S C -0.610 174.122 174.600 0.219 0.000 1.265 132 S CA 0.191 58.465 58.200 0.123 0.000 1.079 132 S CB -0.143 63.102 63.200 0.075 0.000 0.877 132 S HN 0.368 nan 8.310 nan 0.000 0.493 133 F N 2.247 122.193 119.950 -0.006 0.000 2.574 133 F HA 0.435 4.962 4.527 0.001 0.000 0.313 133 F C 0.845 176.618 175.800 -0.045 0.000 1.130 133 F CA -0.573 57.412 58.000 -0.024 0.000 0.936 133 F CB 1.744 40.700 39.000 -0.073 0.000 1.219 133 F HN 0.578 nan 8.300 nan 0.000 0.445 134 T N 0.544 114.792 114.554 -0.509 0.000 3.028 134 T HA 0.680 5.030 4.350 0.001 0.000 0.250 134 T C 0.534 174.961 174.700 -0.455 0.000 0.979 134 T CA 0.264 62.172 62.100 -0.321 0.000 1.004 134 T CB 0.474 69.227 68.868 -0.193 0.000 1.120 134 T HN 1.068 nan 8.240 nan 0.000 0.482 135 G N -0.674 107.600 108.800 -0.878 0.000 2.387 135 G HA2 0.423 4.384 3.960 0.001 0.000 0.294 135 G HA3 0.423 4.384 3.960 0.001 0.000 0.294 135 G C -0.550 173.996 174.900 -0.591 0.000 1.509 135 G CA -0.518 44.240 45.100 -0.570 0.000 0.806 135 G HN 0.168 nan 8.290 nan 0.000 0.546 136 H N -0.263 118.671 119.070 -0.226 0.000 2.352 136 H HA -0.073 4.483 4.556 0.001 0.000 0.299 136 H C 2.876 178.089 175.328 -0.193 0.000 1.097 136 H CA 2.778 58.676 56.048 -0.251 0.000 1.311 136 H CB 0.180 29.936 29.762 -0.011 0.000 1.377 136 H HN 0.481 nan 8.280 nan 0.000 0.504 137 T N 0.580 115.225 114.554 0.151 0.000 2.635 137 T HA -0.185 4.165 4.350 0.001 0.000 0.267 137 T C 1.769 176.521 174.700 0.087 0.000 1.040 137 T CA 1.840 64.045 62.100 0.175 0.000 1.156 137 T CB -0.213 68.739 68.868 0.140 0.000 0.863 137 T HN 0.383 nan 8.240 nan 0.000 0.430 138 E N 0.465 120.651 120.200 -0.024 0.000 2.106 138 E HA 0.033 4.384 4.350 0.001 0.000 0.192 138 E C 1.679 178.230 176.600 -0.081 0.000 0.984 138 E CA 0.483 56.845 56.400 -0.064 0.000 0.806 138 E CB -0.528 29.098 29.700 -0.124 0.000 0.750 138 E HN 0.523 nan 8.360 nan 0.000 0.458 139 F N 0.044 119.807 119.950 -0.312 0.000 2.102 139 F HA -0.204 4.325 4.527 0.002 0.000 0.298 139 F C 1.602 177.342 175.800 -0.099 0.000 1.105 139 F CA 1.333 59.165 58.000 -0.279 0.000 1.239 139 F CB -0.103 38.649 39.000 -0.413 0.000 0.991 139 F HN -0.037 nan 8.300 nan 0.000 0.474 140 F N 0.847 120.945 119.950 0.246 0.000 2.206 140 F HA -0.083 4.444 4.527 0.000 0.000 0.298 140 F C 2.564 178.387 175.800 0.038 0.000 1.090 140 F CA 1.388 59.506 58.000 0.196 0.000 1.323 140 F CB -1.372 37.808 39.000 0.301 0.000 1.028 140 F HN 0.128 nan 8.300 nan 0.000 0.492 141 E N 0.356 120.661 120.200 0.174 0.000 2.058 141 E HA -0.252 4.098 4.350 0.001 0.000 0.194 141 E C 2.297 178.903 176.600 0.010 0.000 0.997 141 E CA 1.440 57.878 56.400 0.063 0.000 0.801 141 E CB -0.169 29.550 29.700 0.033 0.000 0.746 141 E HN 0.279 nan 8.360 nan 0.000 0.450 142 E N 1.047 121.219 120.200 -0.046 0.000 2.031 142 E HA -0.221 4.130 4.350 0.001 0.000 0.193 142 E C 2.223 178.762 176.600 -0.103 0.000 0.994 142 E CA 1.125 57.471 56.400 -0.091 0.000 0.800 142 E CB -0.222 29.391 29.700 -0.145 0.000 0.752 142 E HN 0.196 nan 8.360 nan 0.000 0.447 143 R N -0.157 120.242 120.500 -0.168 0.000 2.115 143 R HA -0.004 4.336 4.340 0.001 0.000 0.230 143 R C 2.193 178.505 176.300 0.019 0.000 1.111 143 R CA 1.352 57.378 56.100 -0.123 0.000 0.976 143 R CB -0.034 30.137 30.300 -0.214 0.000 0.870 143 R HN -0.014 nan 8.270 nan 0.000 0.445 144 S N 0.629 116.378 115.700 0.081 0.000 2.603 144 S HA 0.004 4.475 4.470 0.001 0.000 0.220 144 S C -0.076 174.552 174.600 0.045 0.000 0.967 144 S CA 0.139 58.403 58.200 0.107 0.000 0.920 144 S CB 0.247 63.526 63.200 0.132 0.000 0.773 144 S HN 0.352 nan 8.310 nan 0.000 0.529 145 Q N -0.409 119.401 119.800 0.016 0.000 2.457 145 Q HA -0.213 4.128 4.340 0.001 0.000 0.283 145 Q C 0.067 176.066 176.000 -0.001 0.000 1.234 145 Q CA 0.407 56.211 55.803 0.001 0.000 0.877 145 Q CB -2.082 26.659 28.738 0.004 0.000 1.250 145 Q HN 0.589 nan 8.270 nan 0.000 0.481 146 A N 0.376 123.194 122.820 -0.003 0.000 2.388 146 A HA 0.311 4.632 4.320 0.001 0.000 0.257 146 A C 0.911 178.485 177.584 -0.016 0.000 1.095 146 A CA -0.196 51.831 52.037 -0.016 0.000 0.791 146 A CB 0.664 19.647 19.000 -0.028 0.000 1.029 146 A HN 0.184 nan 8.150 nan 0.000 0.489 147 K N 0.411 120.799 120.400 -0.019 0.000 2.057 147 K HA -0.047 4.274 4.320 0.001 0.000 0.207 147 K C 0.583 177.176 176.600 -0.011 0.000 1.049 147 K CA 2.018 58.295 56.287 -0.015 0.000 0.931 147 K CB -0.165 32.324 32.500 -0.017 0.000 0.714 147 K HN 0.681 nan 8.250 nan 0.000 0.440 148 K N -0.950 119.442 120.400 -0.013 0.000 2.587 148 K HA 0.392 4.713 4.320 0.001 0.000 0.276 148 K C -1.708 174.886 176.600 -0.010 0.000 0.956 148 K CA -0.651 55.632 56.287 -0.006 0.000 0.857 148 K CB 1.685 34.185 32.500 0.000 0.000 1.431 148 K HN -0.099 nan 8.250 nan 0.000 0.420 149 V N -0.268 119.646 119.914 -0.000 0.000 3.074 149 V HA 0.913 5.034 4.120 0.001 0.000 0.314 149 V C -0.921 175.181 176.094 0.014 0.000 1.117 149 V CA -0.676 61.624 62.300 0.001 0.000 1.014 149 V CB 1.803 33.632 31.823 0.010 0.000 1.057 149 V HN 0.488 nan 8.190 nan 0.000 0.438 154 A N 2.126 124.974 122.820 0.048 0.000 2.386 154 A HA 0.989 5.309 4.320 0.001 0.000 0.311 154 A C -0.070 177.556 177.584 0.070 0.000 1.068 154 A CA -0.165 51.907 52.037 0.058 0.000 0.743 154 A CB 1.957 21.030 19.000 0.122 0.000 1.258 154 A HN 0.689 nan 8.150 nan 0.000 0.429 155 T N -1.473 113.118 114.554 0.061 0.000 2.858 155 T HA 0.545 4.895 4.350 0.001 0.000 0.285 155 T C 0.505 175.257 174.700 0.086 0.000 1.052 155 T CA -0.246 61.900 62.100 0.076 0.000 1.009 155 T CB 1.340 70.243 68.868 0.057 0.000 1.241 155 T HN 0.412 nan 8.240 nan 0.000 0.542 156 E N -0.248 120.011 120.200 0.099 0.000 2.427 156 E HA 0.002 4.353 4.350 0.001 0.000 0.196 156 E C 1.459 178.105 176.600 0.075 0.000 1.028 156 E CA 0.868 57.325 56.400 0.093 0.000 0.864 156 E CB 0.050 29.807 29.700 0.095 0.000 0.813 156 E HN 0.590 nan 8.360 nan 0.000 0.514 157 E N -0.962 119.282 120.200 0.073 0.000 2.465 157 E HA 0.149 4.500 4.350 0.001 0.000 0.209 157 E C -0.387 176.239 176.600 0.043 0.000 0.951 157 E CA -0.076 56.361 56.400 0.061 0.000 0.997 157 E CB 0.991 30.738 29.700 0.078 0.000 1.025 157 E HN 0.048 nan 8.360 nan 0.000 0.500 158 L N 0.892 122.138 121.223 0.037 0.000 2.493 158 L HA 0.372 4.713 4.340 0.001 0.000 0.265 158 L C -1.469 175.406 176.870 0.008 0.000 0.954 158 L CA -0.356 54.502 54.840 0.031 0.000 0.844 158 L CB 1.723 43.819 42.059 0.061 0.000 1.302 158 L HN -0.235 nan 8.230 nan 0.000 0.405 159 R N 4.235 124.719 120.500 -0.028 0.000 2.393 159 R HA 0.767 5.108 4.340 0.001 0.000 0.315 159 R C -1.461 174.816 176.300 -0.039 0.000 0.952 159 R CA -0.862 55.197 56.100 -0.068 0.000 0.842 159 R CB 2.183 32.364 30.300 -0.198 0.000 1.163 159 R HN 0.411 nan 8.270 nan 0.000 0.450 160 V N 2.788 122.692 119.914 -0.016 0.000 2.376 160 V HA 0.466 4.587 4.120 0.001 0.000 0.287 160 V C -0.080 175.998 176.094 -0.027 0.000 1.015 160 V CA -0.723 61.580 62.300 0.004 0.000 0.834 160 V CB 1.473 33.322 31.823 0.044 0.000 1.001 160 V HN 0.915 nan 8.190 nan 0.000 0.428 161 A N 6.140 128.939 122.820 -0.036 0.000 2.295 161 A HA 0.935 5.256 4.320 0.001 0.000 0.318 161 A C -0.733 176.830 177.584 -0.035 0.000 1.134 161 A CA -0.531 51.487 52.037 -0.032 0.000 0.827 161 A CB 0.852 19.834 19.000 -0.031 0.000 1.136 161 A HN 0.778 nan 8.150 nan 0.000 0.493 162 L N 1.087 122.292 121.223 -0.030 0.000 2.365 162 L HA 0.519 4.859 4.340 0.001 0.000 0.273 162 L C 1.196 178.060 176.870 -0.009 0.000 1.000 162 L CA -0.646 54.176 54.840 -0.031 0.000 0.819 162 L CB 2.041 44.074 42.059 -0.043 0.000 1.284 162 L HN 0.869 nan 8.230 nan 0.000 0.418 163 A N 1.457 124.277 122.820 0.001 0.000 2.016 163 A HA 0.067 4.388 4.320 0.001 0.000 0.217 163 A C 0.886 178.483 177.584 0.022 0.000 1.162 163 A CA 1.340 53.384 52.037 0.012 0.000 0.662 163 A CB -0.235 18.775 19.000 0.017 0.000 0.812 163 A HN 0.735 nan 8.150 nan 0.000 0.450 164 T N -3.580 110.995 114.554 0.035 0.000 2.909 164 T HA 0.529 4.880 4.350 0.001 0.000 0.299 164 T C 0.243 174.952 174.700 0.015 0.000 1.073 164 T CA 0.037 62.157 62.100 0.034 0.000 0.999 164 T CB 1.603 70.505 68.868 0.057 0.000 1.098 164 T HN 0.365 nan 8.240 nan 0.000 0.477 165 T N -0.320 114.224 114.554 -0.017 0.000 4.593 165 T HA 0.226 4.576 4.350 0.001 0.000 0.269 165 T C 0.293 174.881 174.700 -0.186 0.000 0.942 165 T CA -0.119 61.912 62.100 -0.115 0.000 1.517 165 T CB -0.785 68.050 68.868 -0.055 0.000 2.123 165 T HN 0.756 nan 8.240 nan 0.000 0.377 166 H N 1.229 120.313 119.070 0.024 0.000 2.855 166 H HA 0.553 5.109 4.556 0.001 0.000 0.238 166 H C -0.554 174.738 175.328 -0.060 0.000 1.847 166 H CA -0.309 55.698 56.048 -0.069 0.000 1.368 166 H CB -1.088 28.611 29.762 -0.105 0.000 1.758 166 H HN 0.227 nan 8.280 nan 0.000 0.546 167 L N 1.731 122.966 121.223 0.020 0.000 2.334 167 L HA 0.481 4.822 4.340 0.001 0.000 0.272 167 L C -1.888 174.973 176.870 -0.015 0.000 1.020 167 L CA -2.444 52.399 54.840 0.005 0.000 0.812 167 L CB 1.214 43.274 42.059 0.001 0.000 1.264 167 L HN 0.252 nan 8.230 nan 0.000 0.439 168 P HA 0.035 nan 4.420 nan 0.000 0.268 168 P C 0.507 177.772 177.300 -0.058 0.000 1.205 168 P CA -0.393 62.685 63.100 -0.036 0.000 0.771 168 P CB 0.742 32.423 31.700 -0.033 0.000 0.858 169 L N 3.992 125.168 121.223 -0.078 0.000 2.081 169 L HA -0.227 4.114 4.340 0.001 0.000 0.212 169 L C 2.305 179.094 176.870 -0.134 0.000 1.080 169 L CA 1.825 56.580 54.840 -0.142 0.000 0.754 169 L CB -0.582 41.389 42.059 -0.148 0.000 0.893 169 L HN 0.364 nan 8.230 nan 0.000 0.433 170 R N -0.568 119.879 120.500 -0.088 0.000 2.200 170 R HA -0.069 4.271 4.340 0.001 0.000 0.234 170 R C 1.762 178.025 176.300 -0.063 0.000 1.127 170 R CA 1.233 57.290 56.100 -0.072 0.000 0.989 170 R CB -0.806 29.463 30.300 -0.051 0.000 0.869 170 R HN 0.383 nan 8.270 nan 0.000 0.459 171 A N 1.196 123.981 122.820 -0.058 0.000 2.195 171 A HA 0.181 4.502 4.320 0.001 0.000 0.210 171 A C 1.911 179.468 177.584 -0.043 0.000 1.165 171 A CA -0.078 51.933 52.037 -0.043 0.000 0.806 171 A CB 0.008 18.990 19.000 -0.030 0.000 0.847 171 A HN 0.151 nan 8.150 nan 0.000 0.482 172 I N 0.583 121.112 120.570 -0.069 0.000 2.076 172 I HA -0.269 3.902 4.170 0.001 0.000 0.237 172 I C 2.970 179.064 176.117 -0.039 0.000 1.059 172 I CA 1.600 62.865 61.300 -0.059 0.000 1.317 172 I CB -1.830 36.085 38.000 -0.141 0.000 1.037 172 I HN 0.339 nan 8.210 nan 0.000 0.398 173 A N 1.049 123.833 122.820 -0.059 0.000 1.915 173 A HA -0.274 4.046 4.320 0.001 0.000 0.220 173 A C 1.907 179.479 177.584 -0.019 0.000 1.198 173 A CA 2.549 54.565 52.037 -0.035 0.000 0.647 173 A CB -0.893 18.081 19.000 -0.044 0.000 0.825 173 A HN 0.520 nan 8.150 nan 0.000 0.456 174 D N -0.671 119.717 120.400 -0.021 0.000 2.347 174 D HA 0.184 4.824 4.640 0.001 0.000 0.213 174 D C 1.972 178.268 176.300 -0.007 0.000 0.985 174 D CA 0.995 54.987 54.000 -0.013 0.000 0.879 174 D CB -0.184 40.607 40.800 -0.015 0.000 0.919 174 D HN 0.498 nan 8.370 nan 0.000 0.526 175 A N 0.907 123.724 122.820 -0.006 0.000 1.970 175 A HA -0.032 4.289 4.320 0.001 0.000 0.216 175 A C 1.218 178.807 177.584 0.009 0.000 1.170 175 A CA 0.255 52.293 52.037 0.002 0.000 0.645 175 A CB -0.113 18.889 19.000 0.004 0.000 0.816 175 A HN 0.067 nan 8.150 nan 0.000 0.447 176 I N 3.115 123.691 120.570 0.011 0.000 2.455 176 I HA 0.062 4.233 4.170 0.001 0.000 0.303 176 I C 0.771 176.894 176.117 0.009 0.000 1.180 176 I CA 0.502 61.811 61.300 0.014 0.000 1.469 176 I CB -1.664 36.348 38.000 0.021 0.000 1.480 176 I HN 0.315 nan 8.210 nan 0.000 0.669 177 T N 3.238 117.799 114.554 0.012 0.000 2.944 177 T HA 0.464 4.815 4.350 0.001 0.000 0.284 177 T C -1.797 172.918 174.700 0.026 0.000 1.010 177 T CA -1.869 60.240 62.100 0.016 0.000 1.025 177 T CB 2.075 70.953 68.868 0.017 0.000 1.079 177 T HN 0.096 nan 8.240 nan 0.000 0.516 178 P HA -0.030 nan 4.420 nan 0.000 0.215 178 P C 1.631 179.015 177.300 0.141 0.000 1.153 178 P CA 1.500 64.647 63.100 0.077 0.000 0.853 178 P CB -0.267 31.485 31.700 0.086 0.000 0.788 179 A N -0.816 122.063 122.820 0.099 0.000 1.930 179 A HA -0.157 4.164 4.320 0.001 0.000 0.217 179 A C 2.200 179.835 177.584 0.085 0.000 1.175 179 A CA 1.306 53.400 52.037 0.095 0.000 0.627 179 A CB -1.633 17.392 19.000 0.041 0.000 0.815 179 A HN 0.195 nan 8.150 nan 0.000 0.443 180 L N -0.654 120.600 121.223 0.051 0.000 2.027 180 L HA -0.079 4.262 4.340 0.001 0.000 0.206 180 L C 2.363 179.249 176.870 0.027 0.000 1.074 180 L CA 1.285 56.145 54.840 0.034 0.000 0.745 180 L CB -0.211 41.860 42.059 0.020 0.000 0.898 180 L HN 0.390 nan 8.230 nan 0.000 0.433 181 L N -0.951 120.275 121.223 0.006 0.000 2.046 181 L HA -0.250 4.090 4.340 0.001 0.000 0.208 181 L C 2.721 179.547 176.870 -0.072 0.000 1.077 181 L CA 1.062 55.872 54.840 -0.049 0.000 0.747 181 L CB -0.891 41.110 42.059 -0.097 0.000 0.896 181 L HN 0.424 nan 8.230 nan 0.000 0.432 182 H N 0.205 119.270 119.070 -0.008 0.000 2.321 182 H HA -0.159 4.397 4.556 0.001 0.000 0.300 182 H C 2.196 177.520 175.328 -0.007 0.000 1.087 182 H CA 1.724 57.766 56.048 -0.011 0.000 1.319 182 H CB 0.069 29.823 29.762 -0.013 0.000 1.379 182 H HN 0.449 nan 8.280 nan 0.000 0.501 183 E N 0.046 120.319 120.200 0.120 0.000 2.058 183 E HA -0.122 4.228 4.350 0.001 0.000 0.194 183 E C 2.483 179.108 176.600 0.041 0.000 0.997 183 E CA 1.214 57.651 56.400 0.063 0.000 0.801 183 E CB -0.025 29.699 29.700 0.040 0.000 0.746 183 E HN 0.127 nan 8.360 nan 0.000 0.450 184 V N 1.714 121.646 119.914 0.029 0.000 2.255 184 V HA -0.272 3.849 4.120 0.001 0.000 0.247 184 V C 2.319 178.428 176.094 0.025 0.000 1.051 184 V CA 1.710 64.022 62.300 0.020 0.000 1.018 184 V CB -0.447 31.380 31.823 0.007 0.000 0.641 184 V HN 0.260 nan 8.190 nan 0.000 0.445 185 I N 0.298 120.874 120.570 0.011 0.000 2.226 185 I HA -0.218 3.952 4.170 0.001 0.000 0.245 185 I C 2.686 178.842 176.117 0.064 0.000 1.100 185 I CA 1.345 62.656 61.300 0.017 0.000 1.374 185 I CB -0.673 37.305 38.000 -0.036 0.000 1.057 185 I HN 0.293 nan 8.210 nan 0.000 0.413 186 A N 1.461 124.319 122.820 0.064 0.000 1.865 186 A HA -0.206 4.114 4.320 0.001 0.000 0.217 186 A C 2.307 179.966 177.584 0.126 0.000 1.191 186 A CA 1.713 53.803 52.037 0.088 0.000 0.623 186 A CB -0.911 18.131 19.000 0.070 0.000 0.826 186 A HN 0.376 nan 8.150 nan 0.000 0.444 187 I N -0.901 119.719 120.570 0.082 0.000 2.226 187 I HA -0.238 3.933 4.170 0.001 0.000 0.245 187 I C 2.456 178.651 176.117 0.130 0.000 1.100 187 I CA 1.300 62.649 61.300 0.082 0.000 1.374 187 I CB -0.325 37.698 38.000 0.038 0.000 1.057 187 I HN 0.408 nan 8.210 nan 0.000 0.413 188 L N 0.368 121.654 121.223 0.106 0.000 2.017 188 L HA -0.278 4.063 4.340 0.001 0.000 0.208 188 L C 2.677 179.614 176.870 0.113 0.000 1.073 188 L CA 2.019 56.913 54.840 0.090 0.000 0.745 188 L CB -1.025 41.064 42.059 0.049 0.000 0.894 188 L HN 0.290 nan 8.230 nan 0.000 0.432 189 H N -1.454 117.648 119.070 0.053 0.000 2.321 189 H HA -0.221 4.335 4.556 0.001 0.000 0.300 189 H C 2.244 177.620 175.328 0.079 0.000 1.087 189 H CA 2.097 58.173 56.048 0.048 0.000 1.319 189 H CB -0.162 29.627 29.762 0.045 0.000 1.379 189 H HN 0.576 nan 8.280 nan 0.000 0.501 190 H N 0.676 119.836 119.070 0.150 0.000 2.293 190 H HA -0.117 4.440 4.556 0.002 0.000 0.300 190 H C 1.331 176.689 175.328 0.050 0.000 1.082 190 H CA 1.906 58.011 56.048 0.095 0.000 1.308 190 H CB -0.092 29.727 29.762 0.096 0.000 1.375 190 H HN 0.385 nan 8.280 nan 0.000 0.495 191 D N 0.396 120.938 120.400 0.237 0.000 2.219 191 D HA -0.066 4.575 4.640 0.001 0.000 0.205 191 D C 2.575 178.996 176.300 0.201 0.000 0.970 191 D CA 0.337 54.456 54.000 0.200 0.000 0.851 191 D CB -0.176 40.758 40.800 0.224 0.000 0.943 191 D HN 0.347 nan 8.370 nan 0.000 0.488 192 L N -0.067 121.227 121.223 0.120 0.000 2.093 192 L HA -0.082 4.258 4.340 0.001 0.000 0.208 192 L C 2.487 179.386 176.870 0.048 0.000 1.085 192 L CA 0.847 55.745 54.840 0.095 0.000 0.755 192 L CB -0.095 41.889 42.059 -0.125 0.000 0.904 192 L HN -0.034 nan 8.230 nan 0.000 0.435 193 R N -0.356 120.086 120.500 -0.095 0.000 2.062 193 R HA -0.138 4.203 4.340 0.001 0.000 0.226 193 R C 2.442 178.681 176.300 -0.102 0.000 1.125 193 R CA 1.932 57.952 56.100 -0.133 0.000 0.966 193 R CB -0.165 30.002 30.300 -0.221 0.000 0.861 193 R HN 0.430 nan 8.270 nan 0.000 0.433 194 T N -1.357 113.098 114.554 -0.165 0.000 2.809 194 T HA 0.024 4.375 4.350 0.001 0.000 0.260 194 T C 1.738 176.404 174.700 -0.056 0.000 1.039 194 T CA 0.843 62.862 62.100 -0.135 0.000 1.141 194 T CB -0.049 68.689 68.868 -0.216 0.000 0.869 194 T HN 0.202 nan 8.240 nan 0.000 0.437 195 K N -0.116 120.266 120.400 -0.029 0.000 2.137 195 K HA 0.227 4.548 4.320 0.001 0.000 0.202 195 K C 1.615 178.061 176.600 -0.257 0.000 1.052 195 K CA 0.786 56.991 56.287 -0.137 0.000 0.961 195 K CB -0.064 32.327 32.500 -0.183 0.000 0.741 195 K HN 0.339 nan 8.250 nan 0.000 0.452 196 F N 0.225 120.155 119.950 -0.034 0.000 2.749 196 F HA 0.192 4.720 4.527 0.001 0.000 0.300 196 F C 1.171 176.950 175.800 -0.034 0.000 1.103 196 F CA 0.305 58.288 58.000 -0.028 0.000 1.342 196 F CB 0.664 39.645 39.000 -0.031 0.000 1.098 196 F HN 0.129 nan 8.300 nan 0.000 0.586 197 G N 1.842 110.698 108.800 0.095 0.000 2.246 197 G HA2 -0.309 3.652 3.960 0.001 0.000 0.273 197 G HA3 -0.309 3.652 3.960 0.001 0.000 0.273 197 G C -0.003 174.917 174.900 0.033 0.000 1.055 197 G CA -0.107 45.016 45.100 0.039 0.000 0.851 197 G HN 0.356 nan 8.290 nan 0.000 0.500 198 I N 0.579 121.162 120.570 0.022 0.000 2.337 198 I HA 0.431 4.602 4.170 0.001 0.000 0.285 198 I C 1.700 177.782 176.117 -0.059 0.000 1.041 198 I CA -0.273 61.017 61.300 -0.017 0.000 1.199 198 I CB 1.002 38.982 38.000 -0.034 0.000 1.370 198 I HN 0.170 nan 8.210 nan 0.000 0.470 199 A N 5.559 128.355 122.820 -0.039 0.000 1.884 199 A HA -0.173 4.148 4.320 0.001 0.000 0.219 199 A C 0.971 178.525 177.584 -0.050 0.000 1.197 199 A CA 1.604 53.618 52.037 -0.039 0.000 0.637 199 A CB -0.230 18.761 19.000 -0.016 0.000 0.827 199 A HN 0.758 nan 8.150 nan 0.000 0.450 200 E N -0.149 120.025 120.200 -0.042 0.000 2.795 200 E HA 0.316 4.667 4.350 0.001 0.000 0.226 200 E C -2.788 173.783 176.600 -0.048 0.000 1.088 200 E CA -2.126 54.262 56.400 -0.021 0.000 0.812 200 E CB 1.016 30.723 29.700 0.011 0.000 1.328 200 E HN 0.243 nan 8.360 nan 0.000 0.410 201 P HA -0.017 nan 4.420 nan 0.000 0.263 201 P C -0.749 176.535 177.300 -0.028 0.000 1.195 201 P CA 0.152 63.172 63.100 -0.132 0.000 0.762 201 P CB 0.472 31.992 31.700 -0.301 0.000 0.799 202 R N 3.966 124.447 120.500 -0.033 0.000 2.215 202 R HA 0.459 4.800 4.340 0.001 0.000 0.337 202 R C -0.170 176.114 176.300 -0.027 0.000 1.010 202 R CA -0.403 55.689 56.100 -0.012 0.000 0.871 202 R CB 0.492 30.782 30.300 -0.017 0.000 1.134 202 R HN 0.476 nan 8.270 nan 0.000 0.477 203 I N 4.282 124.846 120.570 -0.010 0.000 2.378 203 I HA 0.264 4.434 4.170 0.001 0.000 0.291 203 I C -0.211 175.876 176.117 -0.049 0.000 0.992 203 I CA -0.732 60.549 61.300 -0.032 0.000 1.154 203 I CB 1.567 39.563 38.000 -0.007 0.000 1.315 203 I HN 0.360 nan 8.210 nan 0.000 0.448 204 L N 6.980 128.151 121.223 -0.086 0.000 2.264 204 L HA 0.454 4.794 4.340 0.001 0.000 0.289 204 L C -0.577 176.202 176.870 -0.151 0.000 1.044 204 L CA -0.660 54.105 54.840 -0.125 0.000 0.807 204 L CB 1.443 43.392 42.059 -0.183 0.000 1.192 204 L HN 0.318 nan 8.230 nan 0.000 0.425 205 V N 2.763 122.597 119.914 -0.133 0.000 2.398 205 V HA 0.277 4.398 4.120 0.001 0.000 0.286 205 V C 0.129 176.137 176.094 -0.143 0.000 1.026 205 V CA -0.707 61.519 62.300 -0.123 0.000 0.868 205 V CB 1.593 33.363 31.823 -0.087 0.000 0.982 205 V HN 0.815 nan 8.190 nan 0.000 0.443 206 C N 3.908 123.123 119.300 -0.141 0.000 2.534 206 C HA 0.664 5.125 4.460 0.001 0.000 0.385 206 C C 1.285 176.233 174.990 -0.071 0.000 1.264 206 C CA -0.262 58.680 59.018 -0.127 0.000 2.342 206 C CB 0.571 28.239 27.740 -0.120 0.000 2.564 206 C HN 1.064 nan 8.230 nan 0.000 0.603 207 G N 0.530 109.302 108.800 -0.046 0.000 2.528 207 G HA2 0.432 4.393 3.960 0.001 0.000 0.289 207 G HA3 0.432 4.393 3.960 0.001 0.000 0.289 207 G C 0.472 175.394 174.900 0.037 0.000 1.192 207 G CA -0.423 44.673 45.100 -0.007 0.000 0.921 207 G HN 0.734 nan 8.290 nan 0.000 0.512 208 L N 0.034 121.294 121.223 0.062 0.000 2.068 208 L HA 0.188 4.528 4.340 0.001 0.000 0.204 208 L C 1.038 177.999 176.870 0.151 0.000 1.076 208 L CA 0.848 55.764 54.840 0.127 0.000 0.753 208 L CB -0.452 41.656 42.059 0.080 0.000 0.910 208 L HN 0.415 nan 8.230 nan 0.000 0.439 209 N N 1.020 119.770 118.700 0.084 0.000 2.495 209 N HA 0.283 5.024 4.740 0.001 0.000 0.280 209 N C -2.518 173.039 175.510 0.078 0.000 1.168 209 N CA -1.493 51.596 53.050 0.066 0.000 0.978 209 N CB 0.112 38.614 38.487 0.026 0.000 1.191 209 N HN 0.094 nan 8.380 nan 0.000 0.497 210 P HA -0.038 nan 4.420 nan 0.000 0.268 210 P C -0.413 176.978 177.300 0.152 0.000 1.208 210 P CA 0.607 63.763 63.100 0.092 0.000 0.777 210 P CB 0.256 31.953 31.700 -0.005 0.000 0.875 211 H N 0.513 119.589 119.070 0.011 0.000 2.921 211 H HA -0.220 4.337 4.556 0.001 0.000 0.281 211 H C 0.758 176.085 175.328 -0.002 0.000 1.165 211 H CA 0.003 56.052 56.048 0.002 0.000 1.151 211 H CB -2.050 27.720 29.762 0.014 0.000 1.311 211 H HN 0.730 nan 8.280 nan 0.000 0.361 212 A N -0.948 121.937 122.820 0.107 0.000 2.745 212 A HA -0.156 4.165 4.320 0.001 0.000 0.296 212 A C 1.911 179.525 177.584 0.050 0.000 1.500 212 A CA 1.939 54.006 52.037 0.049 0.000 0.766 212 A CB -1.906 17.101 19.000 0.010 0.000 1.030 212 A HN 1.973 nan 8.150 nan 0.000 0.489 213 G N -1.489 107.345 108.800 0.058 0.000 2.205 213 G HA2 -0.162 3.799 3.960 0.001 0.000 0.261 213 G HA3 -0.162 3.799 3.960 0.001 0.000 0.261 213 G C 0.347 175.281 174.900 0.057 0.000 0.980 213 G CA 1.200 46.321 45.100 0.035 0.000 0.632 213 G HN 2.430 nan 8.290 nan 0.000 0.533 214 E N -1.318 118.943 120.200 0.102 0.000 2.197 214 E HA -0.045 4.306 4.350 0.001 0.000 0.184 214 E C 1.481 178.161 176.600 0.133 0.000 1.439 214 E CA 1.705 58.188 56.400 0.139 0.000 0.688 214 E CB -1.347 28.458 29.700 0.175 0.000 1.090 214 E HN 2.345 nan 8.360 nan 0.000 0.341 215 G N -0.034 108.810 108.800 0.075 0.000 2.187 215 G HA2 -0.203 3.757 3.960 0.001 0.000 0.261 215 G HA3 -0.203 3.757 3.960 0.001 0.000 0.261 215 G C 1.029 175.881 174.900 -0.080 0.000 1.000 215 G CA 0.904 46.029 45.100 0.041 0.000 0.718 215 G HN 1.817 nan 8.290 nan 0.000 0.519 216 G N -2.221 106.524 108.800 -0.092 0.000 2.179 216 G HA2 -0.218 3.743 3.960 0.001 0.000 0.220 216 G HA3 -0.218 3.743 3.960 0.001 0.000 0.220 216 G C 0.293 175.035 174.900 -0.262 0.000 0.990 216 G CA 0.790 45.780 45.100 -0.184 0.000 0.646 216 G HN 1.068 nan 8.290 nan 0.000 0.517 220 T N -2.367 112.170 114.554 -0.028 0.000 3.040 220 T HA 0.209 4.559 4.350 0.001 0.000 0.266 220 T C 1.319 176.005 174.700 -0.023 0.000 1.005 220 T CA 0.647 62.726 62.100 -0.034 0.000 0.906 220 T CB 0.471 69.316 68.868 -0.040 0.000 1.082 220 T HN 0.360 nan 8.240 nan 0.000 0.531 221 E N 1.962 122.153 120.200 -0.015 0.000 2.160 221 E HA -0.115 4.235 4.350 0.001 0.000 0.195 221 E C 1.927 178.521 176.600 -0.010 0.000 0.991 221 E CA 1.370 57.764 56.400 -0.009 0.000 0.810 221 E CB -0.220 29.479 29.700 -0.002 0.000 0.742 221 E HN 0.586 nan 8.360 nan 0.000 0.466 222 E N 0.206 120.400 120.200 -0.009 0.000 2.051 222 E HA -0.113 4.238 4.350 0.001 0.000 0.192 222 E C 1.936 178.525 176.600 -0.017 0.000 0.991 222 E CA 0.899 57.292 56.400 -0.012 0.000 0.799 222 E CB -0.098 29.597 29.700 -0.008 0.000 0.748 222 E HN 0.287 nan 8.360 nan 0.000 0.449 223 I N 1.028 121.586 120.570 -0.021 0.000 2.353 223 I HA -0.206 3.964 4.170 0.001 0.000 0.248 223 I C 1.241 177.347 176.117 -0.019 0.000 1.119 223 I CA 0.961 62.248 61.300 -0.023 0.000 1.417 223 I CB -0.142 37.838 38.000 -0.033 0.000 1.078 223 I HN 0.062 nan 8.210 nan 0.000 0.421 224 D N -0.167 120.223 120.400 -0.018 0.000 2.213 224 D HA -0.053 4.588 4.640 0.001 0.000 0.205 224 D C 1.879 178.175 176.300 -0.007 0.000 0.961 224 D CA 1.305 55.297 54.000 -0.013 0.000 0.853 224 D CB 0.115 40.907 40.800 -0.013 0.000 0.967 224 D HN 0.278 nan 8.370 nan 0.000 0.496 225 T N -0.177 114.371 114.554 -0.009 0.000 3.280 225 T HA 0.219 4.570 4.350 0.001 0.000 0.256 225 T C 2.168 176.856 174.700 -0.021 0.000 0.995 225 T CA -0.314 61.782 62.100 -0.008 0.000 1.144 225 T CB 0.379 69.245 68.868 -0.004 0.000 1.140 225 T HN -0.064 nan 8.240 nan 0.000 0.423 226 I N 1.618 122.173 120.570 -0.025 0.000 2.076 226 I HA -0.156 4.014 4.170 0.001 0.000 0.237 226 I C 2.304 178.393 176.117 -0.047 0.000 1.059 226 I CA 1.631 62.907 61.300 -0.040 0.000 1.317 226 I CB -0.482 37.499 38.000 -0.031 0.000 1.037 226 I HN 0.167 nan 8.210 nan 0.000 0.398 227 I N 0.647 121.197 120.570 -0.034 0.000 2.151 227 I HA -0.229 3.942 4.170 0.001 0.000 0.243 227 I C -0.387 175.712 176.117 -0.029 0.000 1.080 227 I CA 1.823 63.104 61.300 -0.031 0.000 1.339 227 I CB -1.613 36.374 38.000 -0.021 0.000 1.039 227 I HN 0.177 nan 8.210 nan 0.000 0.409 228 P HA -0.132 nan 4.420 nan 0.000 0.215 228 P C 1.946 179.241 177.300 -0.007 0.000 1.153 228 P CA 1.235 64.332 63.100 -0.005 0.000 0.853 228 P CB 0.047 31.750 31.700 0.006 0.000 0.788 229 V N -0.645 119.239 119.914 -0.050 0.000 2.358 229 V HA -0.196 3.925 4.120 0.001 0.000 0.246 229 V C 2.424 178.419 176.094 -0.165 0.000 1.047 229 V CA 1.540 63.745 62.300 -0.159 0.000 1.035 229 V CB -1.179 30.448 31.823 -0.328 0.000 0.658 229 V HN 0.064 nan 8.190 nan 0.000 0.452 230 L N -0.400 120.753 121.223 -0.117 0.000 2.046 230 L HA -0.174 4.167 4.340 0.001 0.000 0.208 230 L C 2.400 179.238 176.870 -0.053 0.000 1.077 230 L CA 1.531 56.317 54.840 -0.090 0.000 0.747 230 L CB -0.781 41.236 42.059 -0.069 0.000 0.896 230 L HN 0.335 nan 8.230 nan 0.000 0.432 231 D N -0.023 120.357 120.400 -0.034 0.000 2.117 231 D HA -0.220 4.421 4.640 0.001 0.000 0.197 231 D C 2.044 178.341 176.300 -0.005 0.000 0.987 231 D CA 1.186 55.177 54.000 -0.016 0.000 0.829 231 D CB 0.046 40.841 40.800 -0.008 0.000 0.961 231 D HN 0.360 nan 8.370 nan 0.000 0.460 232 E N 0.183 120.389 120.200 0.010 0.000 2.038 232 E HA -0.147 4.203 4.350 0.001 0.000 0.195 232 E C 2.370 178.989 176.600 0.031 0.000 1.000 232 E CA 0.675 57.101 56.400 0.044 0.000 0.803 232 E CB -0.031 29.743 29.700 0.124 0.000 0.750 232 E HN 0.222 nan 8.360 nan 0.000 0.448 233 L N 0.095 121.322 121.223 0.006 0.000 2.093 233 L HA -0.124 4.217 4.340 0.001 0.000 0.208 233 L C 2.698 179.540 176.870 -0.046 0.000 1.085 233 L CA 0.854 55.679 54.840 -0.026 0.000 0.755 233 L CB -0.385 41.632 42.059 -0.071 0.000 0.904 233 L HN 0.077 nan 8.230 nan 0.000 0.435 234 R N 0.312 120.790 120.500 -0.036 0.000 2.096 234 R HA -0.115 4.225 4.340 0.001 0.000 0.235 234 R C 2.354 178.642 176.300 -0.020 0.000 1.127 234 R CA 1.289 57.372 56.100 -0.029 0.000 0.968 234 R CB -0.444 29.843 30.300 -0.020 0.000 0.861 234 R HN 0.336 nan 8.270 nan 0.000 0.440 235 A N 0.980 123.792 122.820 -0.013 0.000 2.125 235 A HA -0.150 4.170 4.320 0.001 0.000 0.219 235 A C 1.608 179.186 177.584 -0.010 0.000 1.156 235 A CA 1.037 53.069 52.037 -0.008 0.000 0.671 235 A CB -0.118 18.882 19.000 -0.001 0.000 0.794 235 A HN 0.352 nan 8.150 nan 0.000 0.459 236 Q N -0.937 118.851 119.800 -0.021 0.000 2.280 236 Q HA 0.377 4.718 4.340 0.001 0.000 0.201 236 Q C 0.721 176.700 176.000 -0.035 0.000 0.890 236 Q CA 0.217 56.003 55.803 -0.027 0.000 0.947 236 Q CB 0.251 28.967 28.738 -0.037 0.000 1.081 236 Q HN 0.752 nan 8.270 nan 0.000 0.502 240 L N 1.836 123.061 121.223 0.003 0.000 2.265 240 L HA 0.392 4.732 4.340 0.001 0.000 0.289 240 L C -0.057 176.802 176.870 -0.018 0.000 1.033 240 L CA -0.594 54.239 54.840 -0.013 0.000 0.814 240 L CB 1.131 43.171 42.059 -0.031 0.000 1.203 240 L HN 0.444 nan 8.230 nan 0.000 0.423 241 N N 3.064 121.752 118.700 -0.021 0.000 2.501 241 N HA 0.651 5.391 4.740 0.001 0.000 0.245 241 N C -0.243 175.240 175.510 -0.045 0.000 0.974 241 N CA -0.068 52.973 53.050 -0.015 0.000 0.941 241 N CB 1.125 39.621 38.487 0.014 0.000 1.122 241 N HN 0.818 nan 8.380 nan 0.000 0.507 242 G N 2.879 111.652 108.800 -0.044 0.000 2.356 242 G HA2 0.038 3.999 3.960 0.001 0.000 0.288 242 G HA3 0.038 3.999 3.960 0.001 0.000 0.288 242 G C -3.204 171.666 174.900 -0.050 0.000 1.302 242 G CA -0.913 44.147 45.100 -0.066 0.000 0.887 242 G HN 0.355 nan 8.290 nan 0.000 0.521 243 P HA 0.543 nan 4.420 nan 0.000 0.271 243 P C -0.420 176.835 177.300 -0.075 0.000 1.220 243 P CA -0.037 63.025 63.100 -0.063 0.000 0.768 243 P CB 0.703 32.378 31.700 -0.041 0.000 0.848 244 L N 5.120 126.272 121.223 -0.118 0.000 2.341 244 L HA 0.537 4.878 4.340 0.001 0.000 0.267 244 L C -2.275 174.508 176.870 -0.144 0.000 1.009 244 L CA -2.728 52.017 54.840 -0.160 0.000 0.819 244 L CB 2.458 44.346 42.059 -0.286 0.000 1.323 244 L HN 0.199 nan 8.230 nan 0.000 0.425 245 P HA 0.027 nan 4.420 nan 0.000 0.271 245 P C 0.026 177.265 177.300 -0.102 0.000 1.216 245 P CA -0.104 62.957 63.100 -0.065 0.000 0.771 245 P CB 1.283 32.948 31.700 -0.058 0.000 0.864 246 A N 4.167 126.967 122.820 -0.032 0.000 1.933 246 A HA -0.192 4.129 4.320 0.001 0.000 0.218 246 A C 1.598 179.245 177.584 0.106 0.000 1.175 246 A CA 1.886 53.938 52.037 0.025 0.000 0.628 246 A CB -1.071 17.980 19.000 0.085 0.000 0.814 246 A HN 0.627 nan 8.150 nan 0.000 0.444 247 D N -0.596 119.838 120.400 0.056 0.000 2.363 247 D HA -0.081 4.559 4.640 0.001 0.000 0.226 247 D C 1.322 177.624 176.300 0.002 0.000 1.020 247 D CA 1.603 55.633 54.000 0.049 0.000 0.892 247 D CB -0.533 40.289 40.800 0.037 0.000 0.900 247 D HN 0.500 nan 8.370 nan 0.000 0.531 248 T N -1.999 112.514 114.554 -0.069 0.000 2.987 248 T HA 0.049 4.399 4.350 0.001 0.000 0.248 248 T C 1.917 176.473 174.700 -0.241 0.000 0.997 248 T CA 0.266 62.301 62.100 -0.108 0.000 1.013 248 T CB -0.568 68.219 68.868 -0.136 0.000 1.077 248 T HN 0.121 nan 8.240 nan 0.000 0.483 249 L N -1.048 119.927 121.223 -0.412 0.000 2.291 249 L HA 0.485 4.826 4.340 0.001 0.000 0.214 249 L C 0.719 177.369 176.870 -0.366 0.000 1.120 249 L CA 0.881 55.312 54.840 -0.682 0.000 0.799 249 L CB -1.350 40.284 42.059 -0.709 0.000 0.925 249 L HN 0.055 nan 8.230 nan 0.000 0.446 250 F N 2.454 122.331 119.950 -0.122 0.000 2.666 250 F HA 0.403 4.931 4.527 0.001 0.000 0.362 250 F C 0.197 175.992 175.800 -0.008 0.000 1.190 250 F CA -0.024 57.941 58.000 -0.058 0.000 1.328 250 F CB -0.778 38.173 39.000 -0.081 0.000 1.682 250 F HN 0.326 nan 8.300 nan 0.000 0.623 251 Q N 0.348 120.255 119.800 0.178 0.000 2.345 251 Q HA 0.260 4.601 4.340 0.001 0.000 0.275 251 Q C -2.033 174.059 176.000 0.153 0.000 1.063 251 Q CA -2.036 53.865 55.803 0.165 0.000 0.819 251 Q CB 2.111 30.952 28.738 0.172 0.000 1.356 251 Q HN -0.072 nan 8.270 nan 0.000 0.418 252 P HA -0.305 nan 4.420 nan 0.000 0.218 252 P C 0.357 177.681 177.300 0.040 0.000 1.154 252 P CA 1.761 64.904 63.100 0.071 0.000 0.872 252 P CB 0.216 31.950 31.700 0.055 0.000 0.790 253 K N -1.992 118.420 120.400 0.021 0.000 2.089 253 K HA -0.218 4.103 4.320 0.001 0.000 0.210 253 K C 1.955 178.444 176.600 -0.186 0.000 1.048 253 K CA 1.810 58.040 56.287 -0.095 0.000 0.926 253 K CB -0.759 31.661 32.500 -0.133 0.000 0.714 253 K HN 0.305 nan 8.250 nan 0.000 0.448 254 Y N 0.420 120.699 120.300 -0.035 0.000 2.396 254 Y HA 0.122 4.673 4.550 0.001 0.000 0.292 254 Y C 2.050 177.911 175.900 -0.065 0.000 1.128 254 Y CA 0.245 58.309 58.100 -0.060 0.000 1.194 254 Y CB -0.001 38.403 38.460 -0.094 0.000 1.124 254 Y HN -0.137 nan 8.280 nan 0.000 0.543 255 L N -0.070 121.222 121.223 0.114 0.000 2.131 255 L HA -0.220 4.120 4.340 0.001 0.000 0.210 255 L C 1.432 178.319 176.870 0.028 0.000 1.092 255 L CA 1.225 56.095 54.840 0.050 0.000 0.759 255 L CB -0.459 41.644 42.059 0.074 0.000 0.903 255 L HN 0.231 nan 8.230 nan 0.000 0.435 256 D N 0.255 120.669 120.400 0.022 0.000 2.219 256 D HA -0.135 4.506 4.640 0.001 0.000 0.205 256 D C 1.044 177.341 176.300 -0.006 0.000 0.970 256 D CA 1.117 55.121 54.000 0.007 0.000 0.851 256 D CB -0.316 40.484 40.800 -0.001 0.000 0.943 256 D HN 0.468 nan 8.370 nan 0.000 0.488 257 N N -0.186 118.507 118.700 -0.013 0.000 2.376 257 N HA 0.363 5.103 4.740 0.001 0.000 0.249 257 N C -0.465 175.037 175.510 -0.012 0.000 1.140 257 N CA -0.300 52.739 53.050 -0.019 0.000 0.870 257 N CB 0.886 39.352 38.487 -0.035 0.000 1.124 257 N HN -0.003 nan 8.380 nan 0.000 0.505 258 A N -0.309 122.503 122.820 -0.014 0.000 2.539 258 A HA 0.388 4.709 4.320 0.001 0.000 0.296 258 A C -0.486 177.072 177.584 -0.044 0.000 1.073 258 A CA -0.714 51.306 52.037 -0.028 0.000 0.700 258 A CB 1.409 20.389 19.000 -0.033 0.000 1.296 258 A HN 0.040 nan 8.150 nan 0.000 0.405 259 D N 0.128 120.489 120.400 -0.066 0.000 2.355 259 D HA 0.403 5.044 4.640 0.001 0.000 0.206 259 D C 0.554 176.769 176.300 -0.141 0.000 1.010 259 D CA 1.597 55.538 54.000 -0.099 0.000 0.875 259 D CB 0.868 41.601 40.800 -0.111 0.000 0.966 259 D HN 0.852 nan 8.370 nan 0.000 0.512 260 A N 0.156 122.903 122.820 -0.122 0.000 2.605 260 A HA 0.523 4.844 4.320 0.001 0.000 0.294 260 A C -1.355 176.163 177.584 -0.110 0.000 1.062 260 A CA -0.559 51.400 52.037 -0.131 0.000 0.682 260 A CB 1.496 20.395 19.000 -0.167 0.000 1.278 260 A HN -0.112 nan 8.150 nan 0.000 0.410 261 V N 1.470 121.321 119.914 -0.106 0.000 2.513 261 V HA 0.588 4.708 4.120 0.001 0.000 0.299 261 V C -0.745 175.289 176.094 -0.101 0.000 1.035 261 V CA -0.493 61.718 62.300 -0.149 0.000 0.889 261 V CB 1.503 33.194 31.823 -0.219 0.000 0.988 261 V HN 0.866 nan 8.190 nan 0.000 0.440 262 L N 5.326 126.482 121.223 -0.112 0.000 2.295 262 L HA 0.841 5.181 4.340 0.001 0.000 0.281 262 L C 0.301 177.121 176.870 -0.084 0.000 1.018 262 L CA 0.162 54.956 54.840 -0.077 0.000 0.841 262 L CB 0.644 42.665 42.059 -0.064 0.000 1.218 262 L HN 0.752 nan 8.230 nan 0.000 0.424 266 H N 0.902 120.029 119.070 0.095 0.000 2.255 266 H HA -0.165 4.391 4.556 0.001 0.000 0.290 266 H C 0.359 175.685 175.328 -0.003 0.000 1.087 266 H CA 2.953 59.000 56.048 -0.002 0.000 1.213 266 H CB -0.036 29.710 29.762 -0.027 0.000 1.349 266 H HN 0.875 nan 8.280 nan 0.000 0.487 267 D N 0.105 120.711 120.400 0.342 0.000 2.363 267 D HA -0.064 4.577 4.640 0.001 0.000 0.226 267 D C 2.110 178.396 176.300 -0.023 0.000 1.020 267 D CA 0.347 54.462 54.000 0.193 0.000 0.892 267 D CB -0.176 40.787 40.800 0.272 0.000 0.900 267 D HN 0.579 nan 8.370 nan 0.000 0.531 268 Q N -0.535 119.077 119.800 -0.313 0.000 2.250 268 Q HA 0.031 4.372 4.340 0.001 0.000 0.200 268 Q C 1.678 177.529 176.000 -0.248 0.000 0.941 268 Q CA 1.066 56.586 55.803 -0.472 0.000 0.872 268 Q CB 0.322 28.384 28.738 -1.125 0.000 0.965 268 Q HN 0.250 nan 8.270 nan 0.000 0.480 269 G N -0.273 108.393 108.800 -0.224 0.000 2.747 269 G HA2 0.058 4.018 3.960 0.001 0.000 0.202 269 G HA3 0.058 4.018 3.960 0.001 0.000 0.202 269 G C 1.238 175.968 174.900 -0.283 0.000 1.090 269 G CA -0.192 44.815 45.100 -0.154 0.000 0.779 269 G HN 0.189 nan 8.290 nan 0.000 0.535 270 L N 0.706 121.765 121.223 -0.273 0.000 2.141 270 L HA 0.021 4.362 4.340 0.001 0.000 0.209 270 L C -0.258 176.488 176.870 -0.206 0.000 1.094 270 L CA 0.825 55.510 54.840 -0.257 0.000 0.763 270 L CB -1.143 40.690 42.059 -0.377 0.000 0.908 270 L HN 0.123 nan 8.230 nan 0.000 0.437 271 P HA -0.144 nan 4.420 nan 0.000 0.215 271 P C 2.052 179.242 177.300 -0.184 0.000 1.157 271 P CA 1.197 64.207 63.100 -0.151 0.000 0.868 271 P CB 0.119 31.731 31.700 -0.147 0.000 0.788 272 V N 0.084 119.778 119.914 -0.366 0.000 2.358 272 V HA -0.189 3.932 4.120 0.001 0.000 0.246 272 V C 2.393 178.374 176.094 -0.188 0.000 1.047 272 V CA 1.377 63.453 62.300 -0.373 0.000 1.035 272 V CB -1.191 30.122 31.823 -0.849 0.000 0.658 272 V HN 0.128 nan 8.190 nan 0.000 0.452 273 L N 0.258 121.352 121.223 -0.215 0.000 1.989 273 L HA -0.155 4.185 4.340 0.001 0.000 0.211 273 L C 2.545 179.360 176.870 -0.092 0.000 1.071 273 L CA 2.139 56.913 54.840 -0.110 0.000 0.749 273 L CB -0.982 41.021 42.059 -0.094 0.000 0.890 273 L HN 0.289 nan 8.230 nan 0.000 0.431 274 K N -0.715 119.637 120.400 -0.080 0.000 2.097 274 K HA -0.225 4.096 4.320 0.001 0.000 0.205 274 K C 2.014 178.568 176.600 -0.077 0.000 1.050 274 K CA 1.279 57.531 56.287 -0.058 0.000 0.938 274 K CB -0.975 31.511 32.500 -0.023 0.000 0.718 274 K HN 0.412 nan 8.250 nan 0.000 0.442 275 Y N 2.897 123.092 120.300 -0.175 0.000 2.193 275 Y HA -0.304 4.247 4.550 0.001 0.000 0.285 275 Y C 1.893 177.618 175.900 -0.291 0.000 1.166 275 Y CA 2.442 60.433 58.100 -0.183 0.000 1.181 275 Y CB -0.036 38.324 38.460 -0.167 0.000 0.976 275 Y HN 0.237 nan 8.280 nan 0.000 0.520 276 Q N -1.530 118.051 119.800 -0.366 0.000 2.217 276 Q HA 0.302 4.643 4.340 0.001 0.000 0.217 276 Q C 1.794 177.293 176.000 -0.836 0.000 0.844 276 Q CA 0.563 55.930 55.803 -0.726 0.000 0.957 276 Q CB -0.390 28.144 28.738 -0.339 0.000 1.127 276 Q HN 0.259 nan 8.270 nan 0.000 0.503 277 G N 0.110 108.649 108.800 -0.434 0.000 2.509 277 G HA2 -0.126 3.835 3.960 0.001 0.000 0.218 277 G HA3 -0.126 3.835 3.960 0.001 0.000 0.218 277 G C 0.003 174.862 174.900 -0.069 0.000 1.124 277 G CA 0.318 45.298 45.100 -0.199 0.000 0.776 277 G HN 0.413 nan 8.290 nan 0.000 0.547 278 F N -0.866 119.064 119.950 -0.034 0.000 3.048 278 F HA -0.255 4.273 4.527 0.001 0.000 0.287 278 F C 1.948 177.750 175.800 0.003 0.000 0.796 278 F CA 0.915 58.898 58.000 -0.029 0.000 1.111 278 F CB -1.589 37.398 39.000 -0.022 0.000 1.320 278 F HN 0.667 nan 8.300 nan 0.000 0.430 279 G N -0.992 107.885 108.800 0.129 0.000 2.234 279 G HA2 -0.392 3.569 3.960 0.001 0.000 0.260 279 G HA3 -0.392 3.569 3.960 0.001 0.000 0.260 279 G C 0.890 175.872 174.900 0.136 0.000 0.987 279 G CA 0.249 45.422 45.100 0.121 0.000 0.625 279 G HN 0.419 nan 8.290 nan 0.000 0.532 280 R N 1.383 121.974 120.500 0.152 0.000 2.752 280 R HA 0.321 4.662 4.340 0.001 0.000 0.279 280 R C 1.230 177.597 176.300 0.111 0.000 1.212 280 R CA 0.492 56.675 56.100 0.139 0.000 1.169 280 R CB -0.053 30.338 30.300 0.151 0.000 1.286 280 R HN 0.443 nan 8.270 nan 0.000 0.564 281 G N 0.064 108.916 108.800 0.086 0.000 2.476 281 G HA2 0.391 4.352 3.960 0.001 0.000 0.269 281 G HA3 0.391 4.352 3.960 0.001 0.000 0.269 281 G C -0.519 174.407 174.900 0.043 0.000 1.195 281 G CA -0.226 44.908 45.100 0.058 0.000 0.843 281 G HN 0.017 nan 8.290 nan 0.000 0.545 282 V N 1.303 121.240 119.914 0.039 0.000 2.656 282 V HA 0.327 4.448 4.120 0.001 0.000 0.307 282 V C -0.461 175.644 176.094 0.017 0.000 1.051 282 V CA -1.133 61.178 62.300 0.018 0.000 0.893 282 V CB 1.998 33.846 31.823 0.042 0.000 0.999 282 V HN 0.823 nan 8.190 nan 0.000 0.426 283 N N 3.943 122.634 118.700 -0.014 0.000 2.425 283 N HA 0.606 5.347 4.740 0.001 0.000 0.268 283 N C -1.230 174.291 175.510 0.018 0.000 0.991 283 N CA -0.177 52.878 53.050 0.007 0.000 0.931 283 N CB 0.880 39.367 38.487 -0.001 0.000 1.130 283 N HN 0.556 nan 8.380 nan 0.000 0.493 284 I N 1.710 122.312 120.570 0.053 0.000 2.465 284 I HA 0.301 4.472 4.170 0.001 0.000 0.291 284 I C -0.093 176.063 176.117 0.064 0.000 1.014 284 I CA -0.625 60.712 61.300 0.060 0.000 1.093 284 I CB 2.230 40.297 38.000 0.112 0.000 1.267 284 I HN 0.359 nan 8.210 nan 0.000 0.431 285 T N 6.824 121.405 114.554 0.045 0.000 2.744 285 T HA 0.602 4.953 4.350 0.001 0.000 0.291 285 T C -0.089 174.611 174.700 0.000 0.000 0.957 285 T CA -0.425 61.698 62.100 0.039 0.000 1.002 285 T CB 0.355 69.261 68.868 0.062 0.000 0.919 285 T HN 0.255 nan 8.240 nan 0.000 0.468 286 L N 1.935 123.171 121.223 0.022 0.000 2.344 286 L HA 0.684 5.024 4.340 0.001 0.000 0.272 286 L C 1.370 178.232 176.870 -0.013 0.000 1.035 286 L CA -0.718 54.136 54.840 0.024 0.000 0.807 286 L CB 1.223 43.328 42.059 0.076 0.000 1.237 286 L HN 0.907 nan 8.230 nan 0.000 0.442 287 G N 1.800 110.582 108.800 -0.030 0.000 2.157 287 G HA2 -0.208 3.753 3.960 0.001 0.000 0.239 287 G HA3 -0.208 3.753 3.960 0.001 0.000 0.239 287 G C -0.164 174.668 174.900 -0.113 0.000 0.982 287 G CA -0.399 44.666 45.100 -0.058 0.000 0.650 287 G HN 0.361 nan 8.290 nan 0.000 0.527 288 L N -0.023 121.082 121.223 -0.197 0.000 2.416 288 L HA 0.410 4.751 4.340 0.001 0.000 0.262 288 L C -0.835 175.850 176.870 -0.309 0.000 1.093 288 L CA -2.031 52.598 54.840 -0.352 0.000 0.801 288 L CB 1.284 42.892 42.059 -0.752 0.000 1.191 288 L HN -0.154 nan 8.230 nan 0.000 0.459 289 P HA -0.042 nan 4.420 nan 0.000 0.234 289 P C -0.884 176.439 177.300 0.038 0.000 1.167 289 P CA 0.895 63.967 63.100 -0.047 0.000 0.763 289 P CB 0.070 31.819 31.700 0.080 0.000 0.835 290 F N -3.684 116.254 119.950 -0.020 0.000 2.664 290 F HA 0.530 5.057 4.527 0.000 0.000 0.317 290 F C -0.720 175.051 175.800 -0.048 0.000 1.108 290 F CA -2.307 55.674 58.000 -0.031 0.000 0.957 290 F CB 0.385 39.359 39.000 -0.043 0.000 1.365 290 F HN -0.458 nan 8.300 nan 0.000 0.475 291 I N 2.649 123.349 120.570 0.218 0.000 2.474 291 I HA 0.389 4.560 4.170 0.001 0.000 0.287 291 I C -0.024 176.200 176.117 0.177 0.000 1.048 291 I CA -0.295 61.059 61.300 0.091 0.000 1.383 291 I CB 0.895 38.925 38.000 0.050 0.000 1.412 291 I HN 0.562 nan 8.210 nan 0.000 0.531 292 R N 4.968 125.487 120.500 0.031 0.000 2.510 292 R HA 0.423 4.764 4.340 0.001 0.000 0.287 292 R C -1.201 175.095 176.300 -0.007 0.000 1.084 292 R CA -0.358 55.761 56.100 0.032 0.000 0.934 292 R CB 1.857 32.163 30.300 0.009 0.000 1.201 292 R HN 0.852 nan 8.270 nan 0.000 0.431 293 T N -0.540 114.000 114.554 -0.024 0.000 2.927 293 T HA 0.753 5.104 4.350 0.001 0.000 0.286 293 T C -0.337 174.306 174.700 -0.094 0.000 1.040 293 T CA -0.765 61.311 62.100 -0.040 0.000 1.010 293 T CB 1.892 70.739 68.868 -0.036 0.000 1.177 293 T HN 0.490 nan 8.240 nan 0.000 0.546 294 S N -0.601 115.016 115.700 -0.139 0.000 2.611 294 S HA 0.521 4.992 4.470 0.001 0.000 0.270 294 S C -0.792 173.623 174.600 -0.309 0.000 1.131 294 S CA -0.357 57.683 58.200 -0.268 0.000 0.826 294 S CB 0.800 63.863 63.200 -0.230 0.000 1.095 294 S HN 1.636 nan 8.310 nan 0.000 0.461 295 V N 1.269 120.879 119.914 -0.507 0.000 3.133 295 V HA 0.553 4.674 4.120 0.001 0.000 0.305 295 V C 0.877 176.744 176.094 -0.378 0.000 1.084 295 V CA 0.616 62.598 62.300 -0.530 0.000 1.089 295 V CB 0.968 32.223 31.823 -0.948 0.000 1.073 295 V HN 0.994 nan 8.190 nan 0.000 0.477 296 D N -0.205 120.027 120.400 -0.279 0.000 2.369 296 D HA 0.064 4.705 4.640 0.001 0.000 0.211 296 D C 0.480 176.758 176.300 -0.037 0.000 1.077 296 D CA 0.209 54.148 54.000 -0.101 0.000 0.842 296 D CB -0.403 40.391 40.800 -0.009 0.000 0.947 296 D HN 0.950 nan 8.370 nan 0.000 0.509 297 H N -1.127 117.951 119.070 0.014 0.000 2.585 297 H HA 0.718 5.275 4.556 0.001 0.000 0.338 297 H C 0.783 176.133 175.328 0.036 0.000 1.295 297 H CA -0.747 55.320 56.048 0.032 0.000 1.356 297 H CB 0.492 30.276 29.762 0.036 0.000 1.736 297 H HN -0.068 nan 8.280 nan 0.000 0.629 298 G N -1.421 107.552 108.800 0.287 0.000 2.525 298 G HA2 0.276 4.236 3.960 0.001 0.000 0.287 298 G HA3 0.276 4.236 3.960 0.001 0.000 0.287 298 G C 0.773 175.826 174.900 0.255 0.000 1.350 298 G CA -0.275 44.945 45.100 0.199 0.000 1.039 298 G HN 0.919 nan 8.290 nan 0.000 0.513 299 T N -2.737 111.924 114.554 0.179 0.000 3.072 299 T HA 0.238 4.589 4.350 0.001 0.000 0.266 299 T C 1.630 176.404 174.700 0.123 0.000 1.127 299 T CA 1.250 63.450 62.100 0.166 0.000 1.107 299 T CB -0.376 68.585 68.868 0.154 0.000 0.910 299 T HN 2.031 nan 8.240 nan 0.000 0.513 300 A N 0.845 123.724 122.820 0.098 0.000 2.415 300 A HA -0.162 4.158 4.320 0.001 0.000 0.292 300 A C 1.353 178.961 177.584 0.040 0.000 1.452 300 A CA 0.921 52.987 52.037 0.048 0.000 0.750 300 A CB -2.560 16.442 19.000 0.003 0.000 1.099 300 A HN 0.671 nan 8.150 nan 0.000 0.391 301 L N -0.116 121.133 121.223 0.043 0.000 2.129 301 L HA -0.243 4.097 4.340 0.001 0.000 0.212 301 L C 2.795 179.671 176.870 0.009 0.000 1.087 301 L CA 1.904 56.755 54.840 0.019 0.000 0.757 301 L CB -0.390 41.669 42.059 0.000 0.000 0.896 301 L HN 0.880 nan 8.230 nan 0.000 0.434 302 E N 0.574 120.781 120.200 0.012 0.000 2.347 302 E HA -0.162 4.189 4.350 0.001 0.000 0.196 302 E C 1.879 178.482 176.600 0.005 0.000 1.008 302 E CA 1.048 57.452 56.400 0.006 0.000 0.852 302 E CB -0.259 29.446 29.700 0.008 0.000 0.783 302 E HN 0.551 nan 8.360 nan 0.000 0.505 303 L N 0.768 121.995 121.223 0.006 0.000 2.554 303 L HA 0.292 4.633 4.340 0.001 0.000 0.225 303 L C 1.171 178.045 176.870 0.007 0.000 1.104 303 L CA 0.004 54.846 54.840 0.003 0.000 0.866 303 L CB -0.076 41.981 42.059 -0.003 0.000 1.047 303 L HN -0.034 nan 8.230 nan 0.000 0.468 304 A N 0.651 123.477 122.820 0.011 0.000 2.566 304 A HA 0.333 4.654 4.320 0.001 0.000 0.245 304 A C 1.503 179.090 177.584 0.005 0.000 1.056 304 A CA 0.774 52.819 52.037 0.012 0.000 0.757 304 A CB -0.427 18.579 19.000 0.011 0.000 0.979 304 A HN 0.603 nan 8.150 nan 0.000 0.508 305 G N 2.434 111.238 108.800 0.007 0.000 2.166 305 G HA2 -0.312 3.649 3.960 0.001 0.000 0.260 305 G HA3 -0.312 3.649 3.960 0.001 0.000 0.260 305 G C 0.899 175.800 174.900 0.001 0.000 0.986 305 G CA 0.938 46.039 45.100 0.002 0.000 0.683 305 G HN 0.863 nan 8.290 nan 0.000 0.527 306 R N -0.516 119.986 120.500 0.003 0.000 2.308 306 R HA 0.396 4.737 4.340 0.001 0.000 0.202 306 R C 1.982 178.284 176.300 0.003 0.000 0.898 306 R CA 0.701 56.802 56.100 0.002 0.000 1.046 306 R CB 0.374 30.675 30.300 0.001 0.000 1.026 306 R HN 1.209 nan 8.270 nan 0.000 0.512 307 G N 1.593 110.396 108.800 0.005 0.000 2.132 307 G HA2 -0.269 3.692 3.960 0.001 0.000 0.234 307 G HA3 -0.269 3.692 3.960 0.001 0.000 0.234 307 G C 0.456 175.360 174.900 0.006 0.000 0.989 307 G CA 0.293 45.396 45.100 0.006 0.000 0.676 307 G HN 0.187 nan 8.290 nan 0.000 0.522 308 K N 0.134 120.536 120.400 0.004 0.000 2.438 308 K HA 0.656 4.976 4.320 0.001 0.000 0.205 308 K C 1.018 177.616 176.600 -0.002 0.000 1.033 308 K CA 0.618 56.907 56.287 0.002 0.000 1.089 308 K CB 0.932 33.432 32.500 0.000 0.000 0.857 308 K HN 0.706 nan 8.250 nan 0.000 0.522 309 A N 1.138 123.958 122.820 0.000 0.000 2.401 309 A HA 0.176 4.496 4.320 0.001 0.000 0.259 309 A C -0.581 177.005 177.584 0.004 0.000 1.103 309 A CA -0.195 51.836 52.037 -0.010 0.000 0.789 309 A CB 0.159 19.164 19.000 0.009 0.000 1.035 309 A HN 0.223 nan 8.150 nan 0.000 0.491 310 D N 2.202 122.592 120.400 -0.017 0.000 2.347 310 D HA 0.215 4.856 4.640 0.001 0.000 0.235 310 D C 0.480 176.832 176.300 0.086 0.000 1.149 310 D CA -0.006 54.008 54.000 0.024 0.000 0.850 310 D CB 1.323 42.131 40.800 0.013 0.000 1.061 310 D HN 0.130 nan 8.370 nan 0.000 0.487 311 V N 4.320 124.305 119.914 0.119 0.000 3.573 311 V HA 0.149 4.270 4.120 0.001 0.000 0.270 311 V C 1.845 178.071 176.094 0.219 0.000 1.221 311 V CA 1.355 63.770 62.300 0.191 0.000 1.163 311 V CB -0.325 31.580 31.823 0.137 0.000 0.847 311 V HN 0.743 nan 8.190 nan 0.000 0.468 312 G N -0.255 108.646 108.800 0.169 0.000 2.476 312 G HA2 -0.355 3.606 3.960 0.001 0.000 0.218 312 G HA3 -0.355 3.606 3.960 0.001 0.000 0.218 312 G C 1.837 176.852 174.900 0.193 0.000 1.164 312 G CA 1.310 46.506 45.100 0.161 0.000 0.768 312 G HN 0.561 nan 8.290 nan 0.000 0.560 313 S N -0.626 115.205 115.700 0.218 0.000 2.368 313 S HA -0.078 4.393 4.470 0.001 0.000 0.225 313 S C 2.101 176.809 174.600 0.180 0.000 1.030 313 S CA 1.208 59.520 58.200 0.187 0.000 0.999 313 S CB -0.396 62.933 63.200 0.215 0.000 0.844 313 S HN 0.240 nan 8.310 nan 0.000 0.459 314 F N 2.023 122.048 119.950 0.124 0.000 2.134 314 F HA 0.088 4.615 4.527 0.001 0.000 0.299 314 F C 2.001 177.835 175.800 0.056 0.000 1.097 314 F CA 0.957 58.996 58.000 0.066 0.000 1.264 314 F CB -0.493 38.554 39.000 0.078 0.000 1.001 314 F HN 0.225 nan 8.300 nan 0.000 0.479 315 I N -1.048 119.738 120.570 0.360 0.000 2.315 315 I HA -0.298 3.873 4.170 0.001 0.000 0.248 315 I C 2.072 178.346 176.117 0.261 0.000 1.117 315 I CA 1.573 63.068 61.300 0.324 0.000 1.404 315 I CB -0.756 37.437 38.000 0.320 0.000 1.071 315 I HN 0.089 nan 8.210 nan 0.000 0.419 316 T N 0.760 115.435 114.554 0.201 0.000 2.777 316 T HA -0.071 4.280 4.350 0.001 0.000 0.266 316 T C 2.092 176.863 174.700 0.119 0.000 1.040 316 T CA 1.267 63.457 62.100 0.150 0.000 1.141 316 T CB -0.228 68.716 68.868 0.126 0.000 0.868 316 T HN 0.451 nan 8.240 nan 0.000 0.444 317 A N 1.197 124.077 122.820 0.101 0.000 1.933 317 A HA 0.003 4.324 4.320 0.001 0.000 0.218 317 A C 2.214 179.831 177.584 0.055 0.000 1.175 317 A CA 1.147 53.209 52.037 0.042 0.000 0.628 317 A CB -0.711 18.259 19.000 -0.050 0.000 0.814 317 A HN 0.378 nan 8.150 nan 0.000 0.444 318 L N 0.232 121.514 121.223 0.098 0.000 2.072 318 L HA -0.075 4.266 4.340 0.001 0.000 0.205 318 L C 1.871 178.783 176.870 0.070 0.000 1.079 318 L CA 1.840 56.693 54.840 0.021 0.000 0.752 318 L CB -0.788 41.186 42.059 -0.142 0.000 0.906 318 L HN 0.310 nan 8.230 nan 0.000 0.436 319 N N -0.406 118.391 118.700 0.162 0.000 2.120 319 N HA -0.194 4.546 4.740 0.001 0.000 0.188 319 N C 1.816 177.379 175.510 0.088 0.000 1.024 319 N CA 1.496 54.651 53.050 0.175 0.000 0.852 319 N CB -0.511 38.087 38.487 0.184 0.000 1.003 319 N HN 0.255 nan 8.380 nan 0.000 0.424 320 L N 1.327 122.586 121.223 0.060 0.000 2.012 320 L HA -0.072 4.269 4.340 0.001 0.000 0.210 320 L C 2.145 178.994 176.870 -0.034 0.000 1.073 320 L CA 1.625 56.469 54.840 0.007 0.000 0.748 320 L CB -1.041 41.024 42.059 0.010 0.000 0.891 320 L HN 0.143 nan 8.230 nan 0.000 0.431 321 A N -0.345 122.464 122.820 -0.018 0.000 1.908 321 A HA -0.232 4.089 4.320 0.001 0.000 0.218 321 A C 2.290 179.863 177.584 -0.018 0.000 1.181 321 A CA 2.269 54.288 52.037 -0.031 0.000 0.627 321 A CB -0.958 18.028 19.000 -0.024 0.000 0.818 321 A HN 0.518 nan 8.150 nan 0.000 0.445 322 I N -0.559 120.018 120.570 0.012 0.000 2.286 322 I HA -0.165 4.005 4.170 0.001 0.000 0.248 322 I C 1.633 177.760 176.117 0.016 0.000 1.115 322 I CA 0.979 62.299 61.300 0.033 0.000 1.392 322 I CB -0.209 37.843 38.000 0.087 0.000 1.065 322 I HN 0.315 nan 8.210 nan 0.000 0.418 326 V N 1.783 121.694 119.914 -0.004 0.000 2.427 326 V HA -0.166 3.955 4.120 0.001 0.000 0.248 326 V C 1.899 177.988 176.094 -0.008 0.000 1.051 326 V CA 2.241 64.541 62.300 0.000 0.000 1.048 326 V CB -0.701 31.125 31.823 0.005 0.000 0.666 326 V HN 0.375 nan 8.190 nan 0.000 0.456 327 N N 0.604 119.290 118.700 -0.025 0.000 2.381 327 N HA -0.094 4.646 4.740 0.001 0.000 0.182 327 N C 1.604 177.100 175.510 -0.024 0.000 1.025 327 N CA 1.642 54.673 53.050 -0.030 0.000 0.888 327 N CB -0.207 38.244 38.487 -0.060 0.000 0.965 327 N HN 0.723 nan 8.380 nan 0.000 0.438 328 T N -3.260 111.283 114.554 -0.018 0.000 3.182 328 T HA 0.240 4.590 4.350 0.001 0.000 0.277 328 T C 0.593 175.297 174.700 0.006 0.000 1.013 328 T CA -0.465 61.632 62.100 -0.006 0.000 0.900 328 T CB 0.299 69.166 68.868 -0.002 0.000 1.098 328 T HN 0.003 nan 8.240 nan 0.000 0.543 329 Q N 0.000 119.803 119.800 0.005 0.000 2.315 329 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 329 Q CA 0.000 55.809 55.803 0.011 0.000 1.022 329 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 329 Q HN 0.000 nan 8.270 nan 0.000 0.481