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 1xbz_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSLPMLQVAL DNQTMDSAYE TTRLIAEEVD IIEVGTILCV GEGVRAVRDL DATA SEQUENCE KALYPHKIVL ADAKIADAGK ILSRMCFEAN ADWVTVICCA DINTAKGALD DATA SEQUENCE VAKEFNGDVQ IDLTGYWTWE QAQQWRDAGI GQVVYHRSVD AQAAGVAWGE DATA SEQUENCE ADITAIKRLS DMGFKVTVAG GLALEDLPLF KGIPIHVFIA GRSIRDAASP DATA SEQUENCE VEAARQFKRS IAELWG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.383 176.300 0.138 0.000 1.140 1 M CA 0.000 55.395 55.300 0.158 0.000 0.988 1 M CB 0.000 32.662 32.600 0.104 0.000 1.302 2 S N 1.812 117.565 115.700 0.088 0.000 2.563 2 S HA 0.611 5.080 4.470 -0.001 0.000 0.284 2 S C 0.278 174.903 174.600 0.042 0.000 1.331 2 S CA 0.007 58.246 58.200 0.065 0.000 1.047 2 S CB -0.634 62.597 63.200 0.053 0.000 0.859 2 S HN 1.011 nan 8.310 nan 0.000 0.514 3 L N 3.207 124.450 121.223 0.035 0.000 2.453 3 L HA 0.206 4.545 4.340 -0.001 0.000 0.272 3 L C -2.003 174.766 176.870 -0.169 0.000 1.182 3 L CA -1.495 53.333 54.840 -0.019 0.000 0.858 3 L CB 0.094 42.179 42.059 0.042 0.000 1.120 3 L HN 0.453 nan 8.230 nan 0.000 0.474 4 P HA 0.022 nan 4.420 nan 0.000 0.264 4 P C -0.299 176.870 177.300 -0.219 0.000 1.183 4 P CA 0.481 63.326 63.100 -0.425 0.000 0.763 4 P CB 0.498 31.794 31.700 -0.673 0.000 0.807 5 M N 2.024 121.478 119.600 -0.243 0.000 2.267 5 M HA 0.363 4.843 4.480 -0.001 0.000 0.303 5 M C -0.053 176.170 176.300 -0.129 0.000 1.164 5 M CA -0.682 54.516 55.300 -0.170 0.000 1.060 5 M CB 0.554 33.026 32.600 -0.212 0.000 1.455 5 M HN 0.162 nan 8.290 nan 0.000 0.483 6 L N 1.564 122.724 121.223 -0.105 0.000 2.341 6 L HA 0.408 4.747 4.340 -0.001 0.000 0.278 6 L C -0.950 175.835 176.870 -0.141 0.000 1.005 6 L CA -0.021 54.753 54.840 -0.108 0.000 0.818 6 L CB 1.700 43.704 42.059 -0.092 0.000 1.259 6 L HN 0.680 nan 8.230 nan 0.000 0.418 7 Q N 3.783 123.493 119.800 -0.150 0.000 2.330 7 Q HA 0.528 4.867 4.340 -0.001 0.000 0.269 7 Q C -1.796 174.114 176.000 -0.151 0.000 1.022 7 Q CA -0.662 55.056 55.803 -0.141 0.000 0.796 7 Q CB 2.290 30.966 28.738 -0.104 0.000 1.271 7 Q HN 0.624 nan 8.270 nan 0.000 0.450 8 V N 3.574 123.401 119.914 -0.144 0.000 2.432 8 V HA 0.677 4.796 4.120 -0.001 0.000 0.275 8 V C -0.543 175.493 176.094 -0.096 0.000 1.043 8 V CA -0.158 62.065 62.300 -0.129 0.000 0.925 8 V CB 0.958 32.707 31.823 -0.123 0.000 0.985 8 V HN 0.879 nan 8.190 nan 0.000 0.466 9 A N 7.660 130.436 122.820 -0.074 0.000 2.302 9 A HA 0.600 4.919 4.320 -0.001 0.000 0.295 9 A C -0.190 177.369 177.584 -0.042 0.000 1.235 9 A CA -0.465 51.545 52.037 -0.046 0.000 0.876 9 A CB 0.049 19.037 19.000 -0.020 0.000 1.133 9 A HN 0.907 nan 8.150 nan 0.000 0.533 10 L N 3.395 124.591 121.223 -0.044 0.000 2.387 10 L HA 0.204 4.544 4.340 -0.001 0.000 0.267 10 L C -0.390 176.455 176.870 -0.041 0.000 1.197 10 L CA -0.260 54.555 54.840 -0.043 0.000 1.070 10 L CB 0.142 42.175 42.059 -0.045 0.000 1.349 10 L HN 0.568 nan 8.230 nan 0.000 0.422 11 D N 2.133 122.514 120.400 -0.032 0.000 3.110 11 D HA 0.159 4.798 4.640 -0.001 0.000 0.254 11 D C -0.064 176.215 176.300 -0.035 0.000 1.283 11 D CA 0.123 54.105 54.000 -0.030 0.000 0.944 11 D CB 0.266 41.056 40.800 -0.017 0.000 1.066 11 D HN 0.447 nan 8.370 nan 0.000 0.496 12 N N 0.474 119.145 118.700 -0.048 0.000 2.456 12 N HA 0.141 4.880 4.740 -0.001 0.000 0.296 12 N C 1.038 176.511 175.510 -0.063 0.000 1.102 12 N CA -0.381 52.636 53.050 -0.056 0.000 0.924 12 N CB 1.955 40.397 38.487 -0.076 0.000 1.186 12 N HN 0.117 nan 8.380 nan 0.000 0.492 13 Q N -0.251 119.515 119.800 -0.057 0.000 2.389 13 Q HA 0.009 4.348 4.340 -0.001 0.000 0.204 13 Q C 0.281 176.240 176.000 -0.068 0.000 0.944 13 Q CA 0.729 56.498 55.803 -0.056 0.000 0.908 13 Q CB 0.296 29.009 28.738 -0.042 0.000 1.002 13 Q HN 0.696 nan 8.270 nan 0.000 0.493 14 T N -4.118 110.383 114.554 -0.088 0.000 2.896 14 T HA 0.339 4.688 4.350 -0.001 0.000 0.297 14 T C 0.671 175.258 174.700 -0.188 0.000 1.108 14 T CA -0.850 61.184 62.100 -0.110 0.000 1.004 14 T CB 1.309 70.127 68.868 -0.083 0.000 1.159 14 T HN -0.264 nan 8.240 nan 0.000 0.499 15 M N 1.868 121.320 119.600 -0.246 0.000 2.132 15 M HA -0.032 4.447 4.480 -0.001 0.000 0.263 15 M C 2.129 178.006 176.300 -0.704 0.000 1.065 15 M CA 1.701 56.687 55.300 -0.524 0.000 1.122 15 M CB -1.409 30.906 32.600 -0.476 0.000 1.365 15 M HN 0.931 nan 8.290 nan 0.000 0.411 16 D N -1.298 118.912 120.400 -0.317 0.000 2.149 16 D HA -0.151 4.488 4.640 -0.001 0.000 0.198 16 D C 1.972 178.222 176.300 -0.084 0.000 0.990 16 D CA 1.772 55.704 54.000 -0.113 0.000 0.839 16 D CB -0.522 40.279 40.800 0.002 0.000 0.948 16 D HN 0.323 nan 8.370 nan 0.000 0.460 17 S N 0.580 116.215 115.700 -0.109 0.000 2.356 17 S HA -0.069 4.400 4.470 -0.001 0.000 0.223 17 S C 2.269 176.825 174.600 -0.074 0.000 1.032 17 S CA 1.652 59.812 58.200 -0.066 0.000 1.005 17 S CB -0.472 62.691 63.200 -0.062 0.000 0.867 17 S HN 0.441 nan 8.310 nan 0.000 0.449 18 A N 0.542 123.266 122.820 -0.161 0.000 1.908 18 A HA -0.077 4.242 4.320 -0.001 0.000 0.218 18 A C 1.991 179.585 177.584 0.017 0.000 1.181 18 A CA 1.832 53.794 52.037 -0.124 0.000 0.627 18 A CB -1.206 17.669 19.000 -0.208 0.000 0.818 18 A HN 0.687 nan 8.150 nan 0.000 0.445 19 Y N 0.316 120.636 120.300 0.034 0.000 2.274 19 Y HA -0.126 4.423 4.550 -0.002 0.000 0.290 19 Y C 2.290 178.215 175.900 0.042 0.000 1.145 19 Y CA 0.849 58.983 58.100 0.055 0.000 1.203 19 Y CB -0.929 37.559 38.460 0.048 0.000 0.984 19 Y HN 0.498 nan 8.280 nan 0.000 0.533 20 E N -0.842 119.454 120.200 0.161 0.000 2.160 20 E HA -0.159 4.190 4.350 -0.001 0.000 0.195 20 E C 1.894 178.538 176.600 0.073 0.000 0.991 20 E CA 1.700 58.157 56.400 0.095 0.000 0.810 20 E CB -0.113 29.620 29.700 0.055 0.000 0.742 20 E HN 0.404 nan 8.360 nan 0.000 0.466 21 T N -0.046 114.548 114.554 0.066 0.000 2.814 21 T HA -0.114 4.236 4.350 -0.001 0.000 0.254 21 T C 2.235 176.957 174.700 0.037 0.000 1.037 21 T CA 1.676 63.799 62.100 0.037 0.000 1.143 21 T CB -0.385 68.490 68.868 0.011 0.000 0.866 21 T HN 0.374 nan 8.240 nan 0.000 0.431 22 T N 2.222 116.822 114.554 0.077 0.000 2.833 22 T HA -0.152 4.197 4.350 -0.001 0.000 0.269 22 T C 1.994 176.717 174.700 0.039 0.000 1.054 22 T CA 1.145 63.249 62.100 0.007 0.000 1.135 22 T CB -0.457 68.462 68.868 0.084 0.000 0.869 22 T HN 0.567 nan 8.240 nan 0.000 0.466 23 R N 1.204 121.779 120.500 0.124 0.000 2.152 23 R HA 0.066 4.405 4.340 -0.001 0.000 0.232 23 R C 2.201 178.534 176.300 0.054 0.000 1.117 23 R CA 1.301 57.464 56.100 0.105 0.000 0.981 23 R CB -0.811 29.544 30.300 0.093 0.000 0.870 23 R HN 0.402 nan 8.270 nan 0.000 0.451 24 L N 0.494 121.737 121.223 0.032 0.000 2.145 24 L HA 0.086 4.425 4.340 -0.001 0.000 0.201 24 L C 1.665 178.531 176.870 -0.008 0.000 1.075 24 L CA 0.514 55.363 54.840 0.015 0.000 0.773 24 L CB -0.094 41.975 42.059 0.018 0.000 0.936 24 L HN 0.298 nan 8.230 nan 0.000 0.451 25 I N -3.878 116.669 120.570 -0.039 0.000 4.081 25 I HA 0.381 4.550 4.170 -0.001 0.000 0.333 25 I C 1.979 178.020 176.117 -0.126 0.000 1.413 25 I CA -0.210 61.053 61.300 -0.062 0.000 1.110 25 I CB -0.737 37.231 38.000 -0.053 0.000 1.082 25 I HN -0.088 nan 8.210 nan 0.000 0.402 26 A N 1.127 123.826 122.820 -0.200 0.000 1.948 26 A HA -0.141 4.179 4.320 -0.001 0.000 0.220 26 A C 1.890 179.358 177.584 -0.193 0.000 1.177 26 A CA 1.913 53.729 52.037 -0.369 0.000 0.636 26 A CB -0.469 18.145 19.000 -0.645 0.000 0.815 26 A HN 0.475 nan 8.150 nan 0.000 0.449 27 E N -0.382 119.773 120.200 -0.074 0.000 2.444 27 E HA 0.063 4.412 4.350 -0.001 0.000 0.191 27 E C 0.551 177.140 176.600 -0.018 0.000 1.041 27 E CA 0.094 56.490 56.400 -0.007 0.000 0.883 27 E CB 0.256 29.978 29.700 0.036 0.000 1.024 27 E HN 0.632 nan 8.360 nan 0.000 0.470 28 E N 0.103 120.278 120.200 -0.043 0.000 2.511 28 E HA 0.077 4.427 4.350 -0.001 0.000 0.209 28 E C 0.943 177.518 176.600 -0.042 0.000 0.986 28 E CA 0.032 56.415 56.400 -0.028 0.000 0.974 28 E CB 1.193 30.883 29.700 -0.018 0.000 1.030 28 E HN 0.098 nan 8.360 nan 0.000 0.490 29 V N -2.247 117.620 119.914 -0.078 0.000 3.126 29 V HA 0.451 4.570 4.120 -0.001 0.000 0.314 29 V C 0.359 176.384 176.094 -0.114 0.000 1.138 29 V CA -0.785 61.456 62.300 -0.099 0.000 1.034 29 V CB 2.312 34.057 31.823 -0.130 0.000 1.075 29 V HN -0.274 nan 8.190 nan 0.000 0.442 30 D N 0.580 120.904 120.400 -0.126 0.000 2.262 30 D HA 0.292 4.931 4.640 -0.001 0.000 0.212 30 D C 0.331 176.509 176.300 -0.204 0.000 0.964 30 D CA 1.359 55.274 54.000 -0.141 0.000 0.875 30 D CB 0.804 41.526 40.800 -0.130 0.000 0.996 30 D HN 0.533 nan 8.370 nan 0.000 0.497 31 I N 1.309 121.748 120.570 -0.218 0.000 2.498 31 I HA 0.270 4.439 4.170 -0.001 0.000 0.290 31 I C -0.459 175.526 176.117 -0.220 0.000 1.032 31 I CA -0.579 60.559 61.300 -0.270 0.000 1.073 31 I CB 2.897 40.730 38.000 -0.278 0.000 1.251 31 I HN -0.303 nan 8.210 nan 0.000 0.426 32 I N 5.619 126.054 120.570 -0.226 0.000 2.307 32 I HA 0.213 4.382 4.170 -0.001 0.000 0.289 32 I C 0.249 176.287 176.117 -0.132 0.000 1.021 32 I CA -0.320 60.874 61.300 -0.176 0.000 1.224 32 I CB 0.968 38.857 38.000 -0.186 0.000 1.376 32 I HN 0.635 nan 8.210 nan 0.000 0.470 33 E N 7.045 127.186 120.200 -0.099 0.000 2.167 33 E HA 0.253 4.602 4.350 -0.001 0.000 0.284 33 E C -1.043 175.524 176.600 -0.055 0.000 1.016 33 E CA -0.654 55.707 56.400 -0.066 0.000 0.817 33 E CB 1.388 31.064 29.700 -0.041 0.000 1.080 33 E HN 0.359 nan 8.360 nan 0.000 0.397 34 V N 5.239 125.121 119.914 -0.053 0.000 2.381 34 V HA 0.199 4.318 4.120 -0.001 0.000 0.257 34 V C 1.064 177.129 176.094 -0.049 0.000 1.057 34 V CA 0.070 62.340 62.300 -0.051 0.000 1.013 34 V CB 0.319 32.108 31.823 -0.057 0.000 1.069 34 V HN 0.766 nan 8.190 nan 0.000 0.484 35 G N 3.752 112.526 108.800 -0.044 0.000 2.614 35 G HA2 0.212 4.172 3.960 -0.001 0.000 0.239 35 G HA3 0.212 4.172 3.960 -0.001 0.000 0.239 35 G C 1.077 175.950 174.900 -0.045 0.000 1.240 35 G CA 0.201 45.279 45.100 -0.037 0.000 0.842 35 G HN 0.675 nan 8.290 nan 0.000 0.584 36 T N 1.649 116.176 114.554 -0.044 0.000 2.737 36 T HA -0.192 4.157 4.350 -0.001 0.000 0.269 36 T C 2.408 177.077 174.700 -0.052 0.000 1.040 36 T CA 1.467 63.535 62.100 -0.054 0.000 1.142 36 T CB -0.200 68.631 68.868 -0.061 0.000 0.861 36 T HN 0.403 nan 8.240 nan 0.000 0.456 37 I N 0.301 120.843 120.570 -0.046 0.000 2.286 37 I HA -0.120 4.049 4.170 -0.001 0.000 0.248 37 I C 2.243 178.330 176.117 -0.050 0.000 1.115 37 I CA 0.816 62.089 61.300 -0.045 0.000 1.392 37 I CB -0.274 37.702 38.000 -0.039 0.000 1.065 37 I HN 0.157 nan 8.210 nan 0.000 0.418 38 L N -0.042 121.148 121.223 -0.055 0.000 2.131 38 L HA -0.120 4.219 4.340 -0.001 0.000 0.206 38 L C 2.436 179.268 176.870 -0.063 0.000 1.087 38 L CA 1.650 56.451 54.840 -0.065 0.000 0.767 38 L CB -0.480 41.535 42.059 -0.072 0.000 0.917 38 L HN 0.261 nan 8.230 nan 0.000 0.441 39 C N -1.654 117.610 119.300 -0.060 0.000 2.429 39 C HA -0.114 4.345 4.460 -0.001 0.000 0.277 39 C C 2.693 177.651 174.990 -0.055 0.000 1.262 39 C CA 0.949 59.931 59.018 -0.061 0.000 1.733 39 C CB -0.835 26.865 27.740 -0.066 0.000 2.010 39 C HN 0.440 nan 8.230 nan 0.000 0.483 40 V N 1.085 120.968 119.914 -0.052 0.000 2.548 40 V HA -0.012 4.108 4.120 -0.001 0.000 0.249 40 V C 2.563 178.631 176.094 -0.043 0.000 1.055 40 V CA 2.189 64.462 62.300 -0.045 0.000 1.065 40 V CB -1.285 30.512 31.823 -0.044 0.000 0.681 40 V HN 0.663 nan 8.190 nan 0.000 0.462 41 G N -0.734 108.038 108.800 -0.047 0.000 2.394 41 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.214 41 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.214 41 G C 1.432 176.304 174.900 -0.047 0.000 1.176 41 G CA 0.534 45.606 45.100 -0.046 0.000 0.786 41 G HN 0.486 nan 8.290 nan 0.000 0.533 42 E N -0.241 119.928 120.200 -0.052 0.000 2.514 42 E HA 0.273 4.622 4.350 -0.001 0.000 0.215 42 E C 1.360 177.935 176.600 -0.043 0.000 0.946 42 E CA 0.554 56.924 56.400 -0.050 0.000 1.038 42 E CB 1.230 30.891 29.700 -0.064 0.000 1.069 42 E HN 0.420 nan 8.360 nan 0.000 0.503 43 G N 0.928 109.701 108.800 -0.045 0.000 2.725 43 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.220 43 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.220 43 G C 0.592 175.463 174.900 -0.048 0.000 1.357 43 G CA -0.169 44.905 45.100 -0.043 0.000 0.866 43 G HN 0.131 nan 8.290 nan 0.000 0.548 44 V N 1.589 121.474 119.914 -0.050 0.000 3.380 44 V HA -0.024 4.095 4.120 -0.001 0.000 0.268 44 V C 2.871 178.937 176.094 -0.048 0.000 1.168 44 V CA 2.603 64.867 62.300 -0.060 0.000 1.156 44 V CB -0.748 31.034 31.823 -0.069 0.000 0.785 44 V HN 0.866 nan 8.190 nan 0.000 0.487 45 R N 0.799 121.279 120.500 -0.034 0.000 2.159 45 R HA -0.110 4.229 4.340 -0.001 0.000 0.237 45 R C 2.062 178.354 176.300 -0.014 0.000 1.131 45 R CA 1.773 57.861 56.100 -0.020 0.000 0.982 45 R CB -0.893 29.399 30.300 -0.012 0.000 0.868 45 R HN 0.424 nan 8.270 nan 0.000 0.453 46 A N 1.366 124.169 122.820 -0.028 0.000 1.908 46 A HA -0.087 4.232 4.320 -0.001 0.000 0.218 46 A C 2.382 179.961 177.584 -0.010 0.000 1.181 46 A CA 1.710 53.731 52.037 -0.026 0.000 0.627 46 A CB -0.536 18.432 19.000 -0.053 0.000 0.818 46 A HN 0.197 nan 8.150 nan 0.000 0.445 47 V N -0.097 119.796 119.914 -0.035 0.000 2.261 47 V HA -0.257 3.862 4.120 -0.001 0.000 0.246 47 V C 2.635 178.715 176.094 -0.024 0.000 1.047 47 V CA 2.303 64.576 62.300 -0.045 0.000 1.015 47 V CB -0.838 30.930 31.823 -0.091 0.000 0.642 47 V HN 0.666 nan 8.190 nan 0.000 0.446 48 R N -0.008 120.478 120.500 -0.023 0.000 2.091 48 R HA -0.201 4.139 4.340 -0.001 0.000 0.238 48 R C 2.049 178.350 176.300 0.002 0.000 1.136 48 R CA 2.177 58.270 56.100 -0.011 0.000 0.959 48 R CB -0.332 29.962 30.300 -0.010 0.000 0.856 48 R HN 0.512 nan 8.270 nan 0.000 0.437 49 D N 0.279 120.693 120.400 0.023 0.000 2.117 49 D HA -0.119 4.520 4.640 -0.001 0.000 0.198 49 D C 1.953 178.281 176.300 0.046 0.000 0.982 49 D CA 0.997 55.025 54.000 0.047 0.000 0.828 49 D CB -0.096 40.777 40.800 0.122 0.000 0.967 49 D HN 0.239 nan 8.370 nan 0.000 0.464 50 L N 0.221 121.502 121.223 0.096 0.000 2.093 50 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 50 L C 2.263 179.175 176.870 0.069 0.000 1.085 50 L CA 0.920 55.847 54.840 0.145 0.000 0.755 50 L CB -0.166 42.008 42.059 0.191 0.000 0.904 50 L HN -0.064 nan 8.230 nan 0.000 0.435 51 K N 0.468 120.881 120.400 0.023 0.000 2.097 51 K HA -0.099 4.220 4.320 -0.001 0.000 0.205 51 K C 2.010 178.590 176.600 -0.034 0.000 1.050 51 K CA 1.370 57.657 56.287 -0.001 0.000 0.938 51 K CB -0.260 32.235 32.500 -0.009 0.000 0.718 51 K HN 0.225 nan 8.250 nan 0.000 0.442 52 A N 0.532 123.319 122.820 -0.055 0.000 1.902 52 A HA -0.116 4.203 4.320 -0.001 0.000 0.217 52 A C 2.157 179.639 177.584 -0.170 0.000 1.181 52 A CA 1.576 53.563 52.037 -0.083 0.000 0.623 52 A CB -0.663 18.294 19.000 -0.071 0.000 0.818 52 A HN 0.317 nan 8.150 nan 0.000 0.443 53 L N -2.519 118.514 121.223 -0.318 0.000 2.093 53 L HA -0.115 4.224 4.340 -0.001 0.000 0.208 53 L C 0.471 176.902 176.870 -0.731 0.000 1.085 53 L CA 0.871 55.301 54.840 -0.684 0.000 0.755 53 L CB -0.169 41.196 42.059 -1.157 0.000 0.904 53 L HN 0.522 nan 8.230 nan 0.000 0.435 54 Y N -1.609 118.666 120.300 -0.042 0.000 2.473 54 Y HA 0.258 4.807 4.550 -0.001 0.000 0.345 54 Y C -1.698 174.084 175.900 -0.198 0.000 0.932 54 Y CA -2.592 55.426 58.100 -0.135 0.000 1.124 54 Y CB -0.337 37.996 38.460 -0.211 0.000 1.162 54 Y HN -0.020 nan 8.280 nan 0.000 0.629 55 P HA -0.182 nan 4.420 nan 0.000 0.223 55 P C 1.109 178.439 177.300 0.049 0.000 1.151 55 P CA 1.676 64.805 63.100 0.047 0.000 0.787 55 P CB 0.137 31.878 31.700 0.069 0.000 0.788 56 H N -1.596 117.491 119.070 0.027 0.000 2.548 56 H HA 0.191 4.746 4.556 -0.002 0.000 0.268 56 H C 0.321 175.642 175.328 -0.011 0.000 0.975 56 H CA 0.287 56.341 56.048 0.010 0.000 1.195 56 H CB -0.259 29.512 29.762 0.015 0.000 1.397 56 H HN -0.041 nan 8.280 nan 0.000 0.572 57 K N 1.570 121.709 120.400 -0.435 0.000 2.098 57 K HA 0.342 4.662 4.320 -0.001 0.000 0.261 57 K C 0.349 176.801 176.600 -0.247 0.000 0.987 57 K CA -0.966 55.121 56.287 -0.332 0.000 0.916 57 K CB 1.765 34.035 32.500 -0.384 0.000 1.039 57 K HN 0.107 nan 8.250 nan 0.000 0.455 58 I N 1.898 122.290 120.570 -0.298 0.000 2.587 58 I HA -0.027 4.143 4.170 -0.001 0.000 0.284 58 I C -0.016 175.870 176.117 -0.383 0.000 1.134 58 I CA -0.212 60.831 61.300 -0.429 0.000 1.410 58 I CB 0.288 37.873 38.000 -0.693 0.000 1.392 58 I HN -0.039 nan 8.210 nan 0.000 0.545 59 V N 8.050 127.776 119.914 -0.314 0.000 2.384 59 V HA 0.364 4.483 4.120 -0.001 0.000 0.287 59 V C -0.180 175.793 176.094 -0.203 0.000 1.020 59 V CA -0.611 61.561 62.300 -0.213 0.000 0.850 59 V CB 1.789 33.542 31.823 -0.117 0.000 0.987 59 V HN 0.493 nan 8.190 nan 0.000 0.436 60 L N 4.856 125.990 121.223 -0.149 0.000 2.296 60 L HA 0.872 5.211 4.340 -0.001 0.000 0.286 60 L C 0.333 177.170 176.870 -0.055 0.000 1.023 60 L CA -0.328 54.488 54.840 -0.039 0.000 0.812 60 L CB 1.349 43.441 42.059 0.054 0.000 1.223 60 L HN 0.717 nan 8.230 nan 0.000 0.421 61 A N 3.154 125.925 122.820 -0.082 0.000 2.260 61 A HA 0.255 4.574 4.320 -0.001 0.000 0.312 61 A C -0.336 177.200 177.584 -0.080 0.000 1.321 61 A CA -0.490 51.482 52.037 -0.109 0.000 0.928 61 A CB 0.243 19.132 19.000 -0.185 0.000 1.158 61 A HN 0.722 nan 8.150 nan 0.000 0.542 62 D N 3.386 123.752 120.400 -0.057 0.000 2.713 62 D HA 0.390 5.029 4.640 -0.001 0.000 0.229 62 D C 1.210 177.470 176.300 -0.066 0.000 1.136 62 D CA 0.590 54.563 54.000 -0.044 0.000 1.010 62 D CB 0.226 41.015 40.800 -0.019 0.000 1.084 62 D HN 0.498 nan 8.370 nan 0.000 0.495 63 A N 1.984 124.754 122.820 -0.083 0.000 2.067 63 A HA -0.027 4.292 4.320 -0.001 0.000 0.217 63 A C 1.139 178.673 177.584 -0.082 0.000 1.156 63 A CA 0.253 52.238 52.037 -0.086 0.000 0.683 63 A CB -0.205 18.735 19.000 -0.100 0.000 0.808 63 A HN 0.501 nan 8.150 nan 0.000 0.455 64 K N -0.641 119.706 120.400 -0.089 0.000 3.257 64 K HA -0.160 4.160 4.320 -0.001 0.000 0.270 64 K C -0.797 175.751 176.600 -0.086 0.000 0.984 64 K CA 0.503 56.731 56.287 -0.099 0.000 0.739 64 K CB -1.779 30.657 32.500 -0.107 0.000 1.351 64 K HN 0.621 nan 8.250 nan 0.000 0.463 65 I N 0.529 121.050 120.570 -0.080 0.000 2.742 65 I HA -0.151 4.019 4.170 -0.001 0.000 0.287 65 I C 1.623 177.707 176.117 -0.054 0.000 1.186 65 I CA 0.656 61.919 61.300 -0.061 0.000 1.417 65 I CB 0.803 38.772 38.000 -0.052 0.000 1.377 65 I HN 0.454 nan 8.210 nan 0.000 0.556 66 A N 5.735 128.532 122.820 -0.039 0.000 2.140 66 A HA 0.121 4.440 4.320 -0.001 0.000 0.209 66 A C 0.356 177.934 177.584 -0.009 0.000 1.181 66 A CA 0.485 52.506 52.037 -0.026 0.000 0.824 66 A CB 0.077 19.062 19.000 -0.025 0.000 0.879 66 A HN 0.838 nan 8.150 nan 0.000 0.480 67 D N -3.951 116.444 120.400 -0.008 0.000 2.725 67 D HA 0.367 5.006 4.640 -0.001 0.000 0.292 67 D C -0.082 176.219 176.300 0.002 0.000 1.288 67 D CA -0.058 53.943 54.000 0.002 0.000 0.784 67 D CB 0.640 41.441 40.800 0.003 0.000 1.308 67 D HN 1.095 nan 8.370 nan 0.000 0.429 68 A N -0.274 122.552 122.820 0.009 0.000 2.687 68 A HA -0.062 4.257 4.320 -0.001 0.000 0.299 68 A C 1.512 179.105 177.584 0.015 0.000 1.497 68 A CA 1.751 53.795 52.037 0.011 0.000 0.751 68 A CB -2.284 16.720 19.000 0.006 0.000 1.048 68 A HN 1.229 nan 8.150 nan 0.000 0.464 69 G N -0.417 108.396 108.800 0.021 0.000 2.440 69 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.218 69 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.218 69 G C 1.396 176.324 174.900 0.046 0.000 1.154 69 G CA 1.374 46.491 45.100 0.028 0.000 0.767 69 G HN 0.747 nan 8.290 nan 0.000 0.552 70 K N -0.222 120.208 120.400 0.049 0.000 2.057 70 K HA 0.102 4.421 4.320 -0.001 0.000 0.206 70 K C 2.453 179.091 176.600 0.064 0.000 1.050 70 K CA 0.865 57.191 56.287 0.065 0.000 0.935 70 K CB -0.196 32.338 32.500 0.058 0.000 0.715 70 K HN 0.321 nan 8.250 nan 0.000 0.439 71 I N 0.812 121.407 120.570 0.042 0.000 2.163 71 I HA -0.273 3.896 4.170 -0.001 0.000 0.240 71 I C 2.204 178.333 176.117 0.020 0.000 1.081 71 I CA 1.197 62.517 61.300 0.033 0.000 1.353 71 I CB -0.151 37.862 38.000 0.021 0.000 1.054 71 I HN 0.119 nan 8.210 nan 0.000 0.407 72 L N 0.315 121.542 121.223 0.008 0.000 2.056 72 L HA -0.185 4.154 4.340 -0.001 0.000 0.207 72 L C 2.867 179.718 176.870 -0.031 0.000 1.078 72 L CA 1.612 56.440 54.840 -0.019 0.000 0.749 72 L CB -0.481 41.562 42.059 -0.027 0.000 0.901 72 L HN 0.375 nan 8.230 nan 0.000 0.433 73 S N -0.166 115.544 115.700 0.017 0.000 2.368 73 S HA -0.290 4.179 4.470 -0.001 0.000 0.225 73 S C 2.103 176.769 174.600 0.110 0.000 1.030 73 S CA 1.216 59.457 58.200 0.068 0.000 0.999 73 S CB -0.473 62.858 63.200 0.218 0.000 0.844 73 S HN 0.347 nan 8.310 nan 0.000 0.459 74 R N 0.608 121.169 120.500 0.102 0.000 2.105 74 R HA 0.000 4.339 4.340 -0.001 0.000 0.239 74 R C 2.485 178.756 176.300 -0.048 0.000 1.135 74 R CA 1.735 57.871 56.100 0.060 0.000 0.967 74 R CB -0.405 29.961 30.300 0.109 0.000 0.861 74 R HN 0.511 nan 8.270 nan 0.000 0.442 75 M N -0.692 118.880 119.600 -0.047 0.000 2.117 75 M HA -0.241 4.238 4.480 -0.001 0.000 0.262 75 M C 2.483 178.697 176.300 -0.143 0.000 1.065 75 M CA 1.517 56.773 55.300 -0.074 0.000 1.114 75 M CB -0.193 32.372 32.600 -0.058 0.000 1.361 75 M HN 0.320 nan 8.290 nan 0.000 0.408 76 C N -0.492 118.676 119.300 -0.221 0.000 2.446 76 C HA -0.100 4.359 4.460 -0.001 0.000 0.277 76 C C 2.486 177.200 174.990 -0.460 0.000 1.275 76 C CA 0.449 59.254 59.018 -0.355 0.000 1.727 76 C CB -1.066 26.383 27.740 -0.484 0.000 2.010 76 C HN 0.434 nan 8.230 nan 0.000 0.486 77 F N 1.311 121.034 119.950 -0.378 0.000 2.234 77 F HA -0.070 4.456 4.527 -0.002 0.000 0.299 77 F C 2.382 177.756 175.800 -0.710 0.000 1.087 77 F CA 1.330 58.925 58.000 -0.675 0.000 1.340 77 F CB -0.800 37.491 39.000 -1.182 0.000 1.031 77 F HN 0.336 nan 8.300 nan 0.000 0.500 78 E N -0.223 119.750 120.200 -0.378 0.000 2.268 78 E HA -0.097 4.252 4.350 -0.001 0.000 0.195 78 E C 2.023 178.603 176.600 -0.033 0.000 0.995 78 E CA 0.745 57.087 56.400 -0.098 0.000 0.836 78 E CB -0.199 29.500 29.700 -0.001 0.000 0.763 78 E HN 0.327 nan 8.360 nan 0.000 0.491 79 A N 0.743 123.511 122.820 -0.086 0.000 2.251 79 A HA 0.013 4.332 4.320 -0.001 0.000 0.209 79 A C 0.155 177.710 177.584 -0.049 0.000 1.187 79 A CA 0.344 52.345 52.037 -0.060 0.000 0.823 79 A CB -0.401 18.549 19.000 -0.083 0.000 0.846 79 A HN 0.396 nan 8.150 nan 0.000 0.486 80 N N -2.535 116.145 118.700 -0.034 0.000 2.926 80 N HA -0.131 4.608 4.740 -0.001 0.000 0.249 80 N C 0.135 175.644 175.510 -0.002 0.000 1.100 80 N CA 0.151 53.217 53.050 0.026 0.000 0.777 80 N CB -1.776 36.734 38.487 0.037 0.000 1.112 80 N HN 0.699 nan 8.380 nan 0.000 0.552 81 A N 0.166 122.930 122.820 -0.094 0.000 2.483 81 A HA 0.121 4.440 4.320 -0.001 0.000 0.238 81 A C 1.025 178.649 177.584 0.067 0.000 1.070 81 A CA 0.444 52.393 52.037 -0.147 0.000 0.770 81 A CB 0.347 19.080 19.000 -0.445 0.000 1.008 81 A HN 0.266 nan 8.150 nan 0.000 0.497 82 D N 0.202 120.632 120.400 0.050 0.000 2.259 82 D HA 0.029 4.668 4.640 -0.001 0.000 0.216 82 D C -0.347 176.249 176.300 0.493 0.000 0.961 82 D CA 1.101 55.208 54.000 0.177 0.000 0.878 82 D CB 0.147 40.858 40.800 -0.148 0.000 1.009 82 D HN 0.628 nan 8.370 nan 0.000 0.490 83 W N 1.071 122.414 121.300 0.072 0.000 2.844 83 W HA 0.455 5.113 4.660 -0.002 0.000 0.340 83 W C -0.311 176.138 176.519 -0.118 0.000 1.093 83 W CA -1.369 56.012 57.345 0.059 0.000 1.212 83 W CB 0.847 30.319 29.460 0.019 0.000 1.422 83 W HN -0.359 nan 8.180 nan 0.000 0.515 84 V N -0.634 119.347 119.914 0.112 0.000 2.962 84 V HA 0.896 5.015 4.120 -0.001 0.000 0.313 84 V C -0.168 175.908 176.094 -0.030 0.000 1.099 84 V CA -1.044 61.215 62.300 -0.069 0.000 0.971 84 V CB 1.255 32.936 31.823 -0.237 0.000 1.028 84 V HN 0.550 nan 8.190 nan 0.000 0.430 85 T N 0.521 115.036 114.554 -0.065 0.000 2.902 85 T HA 0.801 5.151 4.350 -0.001 0.000 0.283 85 T C -0.476 174.155 174.700 -0.115 0.000 1.009 85 T CA -0.685 61.357 62.100 -0.096 0.000 1.051 85 T CB 1.534 70.350 68.868 -0.085 0.000 0.999 85 T HN 0.980 nan 8.240 nan 0.000 0.474 86 V N 3.436 123.252 119.914 -0.163 0.000 2.531 86 V HA 0.416 4.535 4.120 -0.001 0.000 0.301 86 V C 0.022 175.983 176.094 -0.222 0.000 1.034 86 V CA -1.046 61.156 62.300 -0.164 0.000 0.865 86 V CB 1.469 33.196 31.823 -0.160 0.000 0.995 86 V HN 0.984 nan 8.190 nan 0.000 0.424 87 I N 5.091 125.562 120.570 -0.166 0.000 2.754 87 I HA 0.088 4.257 4.170 -0.001 0.000 0.285 87 I C 1.679 177.693 176.117 -0.171 0.000 1.166 87 I CA 0.164 61.363 61.300 -0.168 0.000 1.417 87 I CB 1.131 39.064 38.000 -0.111 0.000 1.382 87 I HN 0.950 nan 8.210 nan 0.000 0.588 88 C N 3.742 122.934 119.300 -0.182 0.000 2.422 88 C HA -0.135 4.325 4.460 -0.001 0.000 0.279 88 C C 2.682 177.775 174.990 0.173 0.000 1.305 88 C CA 0.563 59.516 59.018 -0.108 0.000 1.757 88 C CB -2.537 25.153 27.740 -0.083 0.000 1.962 88 C HN 0.926 nan 8.230 nan 0.000 0.499 89 C N 1.699 121.060 119.300 0.103 0.000 2.576 89 C HA 0.589 5.048 4.460 -0.001 0.000 0.267 89 C C 1.604 176.658 174.990 0.105 0.000 1.364 89 C CA -0.697 58.396 59.018 0.125 0.000 1.723 89 C CB -2.314 25.471 27.740 0.076 0.000 1.778 89 C HN 0.741 nan 8.230 nan 0.000 0.572 90 A N 1.533 124.403 122.820 0.083 0.000 2.483 90 A HA 0.252 4.571 4.320 -0.001 0.000 0.238 90 A C 0.408 178.059 177.584 0.113 0.000 1.070 90 A CA 0.177 52.253 52.037 0.065 0.000 0.770 90 A CB 0.008 19.022 19.000 0.022 0.000 1.008 90 A HN 0.644 nan 8.150 nan 0.000 0.497 91 D N 0.987 121.436 120.400 0.082 0.000 2.525 91 D HA -0.076 4.563 4.640 -0.001 0.000 0.235 91 D C 1.253 177.619 176.300 0.110 0.000 1.137 91 D CA 0.044 54.095 54.000 0.085 0.000 0.868 91 D CB 0.385 41.219 40.800 0.056 0.000 1.180 91 D HN 0.453 nan 8.370 nan 0.000 0.465 92 I N 4.651 125.296 120.570 0.125 0.000 2.236 92 I HA -0.316 3.853 4.170 -0.001 0.000 0.249 92 I C 1.709 177.892 176.117 0.109 0.000 1.102 92 I CA 1.459 62.848 61.300 0.149 0.000 1.365 92 I CB -0.245 37.827 38.000 0.119 0.000 1.051 92 I HN 0.418 nan 8.210 nan 0.000 0.420 93 N N -0.392 118.354 118.700 0.077 0.000 2.331 93 N HA -0.095 4.644 4.740 -0.001 0.000 0.180 93 N C 1.745 177.288 175.510 0.055 0.000 1.019 93 N CA 1.516 54.602 53.050 0.060 0.000 0.881 93 N CB -0.380 38.135 38.487 0.046 0.000 0.972 93 N HN 0.413 nan 8.380 nan 0.000 0.435 94 T N 1.270 115.856 114.554 0.054 0.000 2.652 94 T HA -0.129 4.220 4.350 -0.001 0.000 0.267 94 T C 2.010 176.734 174.700 0.040 0.000 1.039 94 T CA 1.639 63.764 62.100 0.042 0.000 1.153 94 T CB -0.346 68.543 68.868 0.034 0.000 0.863 94 T HN 0.330 nan 8.240 nan 0.000 0.428 95 A N 1.523 124.373 122.820 0.051 0.000 1.877 95 A HA -0.141 4.178 4.320 -0.001 0.000 0.216 95 A C 2.268 179.881 177.584 0.048 0.000 1.186 95 A CA 1.720 53.777 52.037 0.034 0.000 0.620 95 A CB -0.481 18.552 19.000 0.056 0.000 0.822 95 A HN 0.455 nan 8.150 nan 0.000 0.443 96 K N -0.941 119.499 120.400 0.068 0.000 2.097 96 K HA -0.098 4.221 4.320 -0.001 0.000 0.206 96 K C 2.103 178.732 176.600 0.049 0.000 1.049 96 K CA 1.024 57.347 56.287 0.060 0.000 0.933 96 K CB -0.395 32.142 32.500 0.061 0.000 0.717 96 K HN 0.489 nan 8.250 nan 0.000 0.442 97 G N 0.955 109.785 108.800 0.049 0.000 2.402 97 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.216 97 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.216 97 G C 1.591 176.527 174.900 0.060 0.000 1.162 97 G CA 0.864 45.994 45.100 0.049 0.000 0.777 97 G HN 0.344 nan 8.290 nan 0.000 0.539 98 A N 0.282 123.140 122.820 0.062 0.000 1.933 98 A HA 0.076 4.395 4.320 -0.001 0.000 0.218 98 A C 2.320 179.963 177.584 0.098 0.000 1.175 98 A CA 1.562 53.656 52.037 0.095 0.000 0.628 98 A CB -0.364 18.681 19.000 0.074 0.000 0.814 98 A HN 0.387 nan 8.150 nan 0.000 0.444 99 L N -0.120 121.137 121.223 0.057 0.000 2.109 99 L HA -0.098 4.241 4.340 -0.001 0.000 0.207 99 L C 1.576 178.452 176.870 0.009 0.000 1.086 99 L CA 2.066 56.925 54.840 0.032 0.000 0.760 99 L CB -0.536 41.539 42.059 0.027 0.000 0.910 99 L HN 0.311 nan 8.230 nan 0.000 0.437 100 D N -0.931 119.482 120.400 0.022 0.000 2.117 100 D HA -0.154 4.485 4.640 -0.001 0.000 0.197 100 D C 2.308 178.613 176.300 0.008 0.000 0.987 100 D CA 1.575 55.583 54.000 0.012 0.000 0.829 100 D CB -0.155 40.660 40.800 0.025 0.000 0.961 100 D HN 0.248 nan 8.370 nan 0.000 0.460 101 V N 1.460 121.397 119.914 0.038 0.000 2.358 101 V HA -0.192 3.927 4.120 -0.001 0.000 0.246 101 V C 2.549 178.592 176.094 -0.084 0.000 1.047 101 V CA 1.618 63.963 62.300 0.075 0.000 1.035 101 V CB -0.738 31.180 31.823 0.159 0.000 0.658 101 V HN 0.161 nan 8.190 nan 0.000 0.452 102 A N 0.017 122.695 122.820 -0.238 0.000 1.908 102 A HA -0.274 4.045 4.320 -0.001 0.000 0.218 102 A C 2.268 179.641 177.584 -0.351 0.000 1.181 102 A CA 2.161 53.805 52.037 -0.655 0.000 0.627 102 A CB -0.456 18.408 19.000 -0.228 0.000 0.818 102 A HN 0.556 nan 8.150 nan 0.000 0.445 103 K N -0.598 119.713 120.400 -0.147 0.000 2.148 103 K HA -0.137 4.182 4.320 -0.001 0.000 0.204 103 K C 2.041 178.582 176.600 -0.098 0.000 1.050 103 K CA 1.288 57.521 56.287 -0.090 0.000 0.942 103 K CB -0.113 32.356 32.500 -0.051 0.000 0.724 103 K HN 0.671 nan 8.250 nan 0.000 0.446 104 E N 0.021 120.157 120.200 -0.105 0.000 2.118 104 E HA -0.166 4.184 4.350 -0.001 0.000 0.195 104 E C 0.721 177.127 176.600 -0.324 0.000 0.992 104 E CA 1.078 57.365 56.400 -0.188 0.000 0.804 104 E CB 0.073 29.672 29.700 -0.169 0.000 0.741 104 E HN 0.255 nan 8.360 nan 0.000 0.458 105 F N 0.556 120.361 119.950 -0.241 0.000 2.660 105 F HA 0.211 4.737 4.527 -0.002 0.000 0.302 105 F C 0.428 176.144 175.800 -0.139 0.000 1.103 105 F CA -0.180 57.703 58.000 -0.194 0.000 1.340 105 F CB 0.291 39.122 39.000 -0.283 0.000 1.048 105 F HN -0.102 nan 8.300 nan 0.000 0.551 106 N N 0.957 119.649 118.700 -0.013 0.000 2.727 106 N HA -0.159 4.580 4.740 -0.001 0.000 0.249 106 N C 0.375 175.931 175.510 0.076 0.000 1.048 106 N CA 0.847 53.909 53.050 0.020 0.000 0.714 106 N CB -1.018 37.490 38.487 0.035 0.000 0.959 106 N HN 0.522 nan 8.380 nan 0.000 0.544 107 G N -1.016 107.792 108.800 0.014 0.000 2.971 107 G HA2 0.607 4.566 3.960 -0.001 0.000 0.235 107 G HA3 0.607 4.566 3.960 -0.001 0.000 0.235 107 G C -0.857 174.138 174.900 0.159 0.000 1.351 107 G CA 0.074 45.288 45.100 0.189 0.000 1.039 107 G HN 0.182 nan 8.290 nan 0.000 0.563 108 D N -2.692 117.904 120.400 0.327 0.000 2.622 108 D HA 0.531 5.170 4.640 -0.001 0.000 0.255 108 D C -1.232 175.161 176.300 0.156 0.000 1.246 108 D CA -0.229 53.846 54.000 0.126 0.000 0.795 108 D CB 2.207 42.962 40.800 -0.076 0.000 1.369 108 D HN 0.270 nan 8.370 nan 0.000 0.425 109 V N 1.717 121.626 119.914 -0.008 0.000 2.604 109 V HA 0.508 4.627 4.120 -0.001 0.000 0.305 109 V C -0.526 175.460 176.094 -0.180 0.000 1.043 109 V CA -0.667 61.613 62.300 -0.033 0.000 0.888 109 V CB 1.771 33.589 31.823 -0.008 0.000 0.995 109 V HN 0.442 nan 8.190 nan 0.000 0.429 110 Q N 3.766 123.442 119.800 -0.206 0.000 2.342 110 Q HA 0.595 4.934 4.340 -0.001 0.000 0.267 110 Q C -1.160 174.635 176.000 -0.340 0.000 1.038 110 Q CA -0.878 54.751 55.803 -0.289 0.000 0.832 110 Q CB 2.761 31.335 28.738 -0.274 0.000 1.323 110 Q HN 0.483 nan 8.270 nan 0.000 0.448 111 I N 1.824 122.087 120.570 -0.511 0.000 2.416 111 I HA 0.093 4.262 4.170 -0.001 0.000 0.288 111 I C -0.124 175.638 176.117 -0.591 0.000 1.051 111 I CA -0.170 60.706 61.300 -0.707 0.000 1.375 111 I CB 0.792 37.990 38.000 -1.336 0.000 1.407 111 I HN 0.681 nan 8.210 nan 0.000 0.516 112 D N 6.546 126.684 120.400 -0.438 0.000 2.295 112 D HA 0.268 4.907 4.640 -0.001 0.000 0.248 112 D C 0.085 176.167 176.300 -0.364 0.000 1.154 112 D CA -0.279 53.553 54.000 -0.280 0.000 0.857 112 D CB 0.725 41.429 40.800 -0.161 0.000 1.117 112 D HN 0.367 nan 8.370 nan 0.000 0.468 113 L N 4.035 125.038 121.223 -0.367 0.000 2.934 113 L HA 0.231 4.570 4.340 -0.001 0.000 0.233 113 L C 0.157 176.907 176.870 -0.199 0.000 1.358 113 L CA -0.272 54.272 54.840 -0.494 0.000 1.233 113 L CB -0.297 41.284 42.059 -0.796 0.000 1.594 113 L HN 0.340 nan 8.230 nan 0.000 0.439 114 T N 0.846 115.309 114.554 -0.152 0.000 2.771 114 T HA 0.563 4.912 4.350 -0.001 0.000 0.291 114 T C 0.776 175.452 174.700 -0.040 0.000 0.954 114 T CA 0.414 62.435 62.100 -0.131 0.000 1.045 114 T CB 1.566 70.255 68.868 -0.298 0.000 0.917 114 T HN 0.729 nan 8.240 nan 0.000 0.484 115 G N 0.924 109.727 108.800 0.004 0.000 2.698 115 G HA2 0.012 3.971 3.960 -0.001 0.000 0.233 115 G HA3 0.012 3.971 3.960 -0.001 0.000 0.233 115 G C 0.027 175.009 174.900 0.137 0.000 1.352 115 G CA -0.404 44.717 45.100 0.034 0.000 0.879 115 G HN 1.210 nan 8.290 nan 0.000 0.567 116 Y N 0.186 120.534 120.300 0.080 0.000 2.610 116 Y HA 0.510 5.059 4.550 -0.001 0.000 0.332 116 Y C 1.108 177.123 175.900 0.191 0.000 1.201 116 Y CA 0.927 59.059 58.100 0.054 0.000 1.465 116 Y CB 0.034 38.496 38.460 0.003 0.000 1.283 116 Y HN 1.634 nan 8.280 nan 0.000 0.563 117 W N 2.490 123.753 121.300 -0.062 0.000 2.937 117 W HA 0.585 5.244 4.660 -0.002 0.000 0.360 117 W C -0.859 175.559 176.519 -0.169 0.000 1.215 117 W CA -0.370 56.938 57.345 -0.061 0.000 1.183 117 W CB 1.035 30.516 29.460 0.034 0.000 1.458 117 W HN 1.209 nan 8.180 nan 0.000 0.574 118 T N -2.980 111.564 114.554 -0.017 0.000 2.907 118 T HA 0.427 4.776 4.350 -0.001 0.000 0.290 118 T C -0.315 174.265 174.700 -0.200 0.000 1.066 118 T CA -0.439 61.499 62.100 -0.269 0.000 1.012 118 T CB 2.166 70.973 68.868 -0.102 0.000 1.184 118 T HN 0.533 nan 8.240 nan 0.000 0.522 119 W N -0.038 121.269 121.300 0.012 0.000 2.467 119 W HA 0.169 4.828 4.660 -0.002 0.000 0.275 119 W C 2.924 179.443 176.519 0.000 0.000 1.239 119 W CA 0.901 58.295 57.345 0.082 0.000 1.266 119 W CB -0.497 28.994 29.460 0.053 0.000 1.112 119 W HN 1.033 nan 8.180 nan 0.000 0.576 120 E N 0.902 121.180 120.200 0.130 0.000 2.051 120 E HA -0.281 4.068 4.350 -0.001 0.000 0.192 120 E C 1.600 178.120 176.600 -0.133 0.000 0.991 120 E CA 1.898 58.309 56.400 0.018 0.000 0.799 120 E CB -1.022 28.681 29.700 0.005 0.000 0.748 120 E HN 0.546 nan 8.360 nan 0.000 0.449 121 Q N -0.606 119.040 119.800 -0.256 0.000 2.112 121 Q HA -0.077 4.262 4.340 -0.001 0.000 0.206 121 Q C 2.584 177.813 176.000 -1.285 0.000 0.987 121 Q CA 1.705 57.115 55.803 -0.656 0.000 0.858 121 Q CB -0.283 28.112 28.738 -0.570 0.000 0.905 121 Q HN 0.625 nan 8.270 nan 0.000 0.420 122 A N 0.291 122.604 122.820 -0.846 0.000 1.902 122 A HA -0.260 4.060 4.320 -0.001 0.000 0.217 122 A C 2.004 179.631 177.584 0.071 0.000 1.181 122 A CA 1.623 53.427 52.037 -0.388 0.000 0.623 122 A CB -0.513 18.661 19.000 0.290 0.000 0.818 122 A HN 0.272 nan 8.150 nan 0.000 0.443 123 Q N -0.103 119.719 119.800 0.037 0.000 2.124 123 Q HA -0.179 4.160 4.340 -0.001 0.000 0.202 123 Q C 2.127 178.133 176.000 0.010 0.000 0.977 123 Q CA 2.075 57.912 55.803 0.057 0.000 0.850 123 Q CB -0.420 28.347 28.738 0.047 0.000 0.901 123 Q HN 0.751 nan 8.270 nan 0.000 0.429 124 Q N -1.301 118.436 119.800 -0.105 0.000 2.096 124 Q HA -0.180 4.159 4.340 -0.001 0.000 0.204 124 Q C 1.681 177.727 176.000 0.077 0.000 0.982 124 Q CA 1.492 57.252 55.803 -0.072 0.000 0.850 124 Q CB -0.240 28.400 28.738 -0.165 0.000 0.901 124 Q HN 0.536 nan 8.270 nan 0.000 0.422 125 W N 0.762 122.154 121.300 0.154 0.000 2.358 125 W HA -0.087 4.572 4.660 -0.002 0.000 0.303 125 W C 2.102 178.727 176.519 0.177 0.000 1.208 125 W CA 0.442 57.894 57.345 0.180 0.000 1.274 125 W CB -0.783 28.812 29.460 0.226 0.000 1.138 125 W HN 0.159 nan 8.180 nan 0.000 0.515 126 R N 0.688 121.390 120.500 0.336 0.000 2.091 126 R HA -0.131 4.208 4.340 -0.001 0.000 0.238 126 R C 1.481 177.803 176.300 0.038 0.000 1.136 126 R CA 1.583 57.703 56.100 0.032 0.000 0.959 126 R CB -1.214 28.994 30.300 -0.154 0.000 0.856 126 R HN 0.200 nan 8.270 nan 0.000 0.437 127 D N 0.362 120.796 120.400 0.056 0.000 2.178 127 D HA -0.072 4.567 4.640 -0.001 0.000 0.202 127 D C 1.593 177.925 176.300 0.053 0.000 0.974 127 D CA 1.317 55.338 54.000 0.036 0.000 0.841 127 D CB -0.157 40.661 40.800 0.030 0.000 0.953 127 D HN 0.195 nan 8.370 nan 0.000 0.478 128 A N -0.130 122.747 122.820 0.096 0.000 2.168 128 A HA 0.299 4.618 4.320 -0.001 0.000 0.215 128 A C 1.835 179.467 177.584 0.081 0.000 1.152 128 A CA 1.465 53.562 52.037 0.100 0.000 0.716 128 A CB -0.209 18.883 19.000 0.153 0.000 0.794 128 A HN 0.301 nan 8.150 nan 0.000 0.465 129 G N -1.477 107.369 108.800 0.076 0.000 2.148 129 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.203 129 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.203 129 G C -0.023 174.911 174.900 0.057 0.000 0.993 129 G CA -0.039 45.087 45.100 0.043 0.000 0.661 129 G HN 0.282 nan 8.290 nan 0.000 0.518 130 I N 1.517 122.164 120.570 0.128 0.000 2.471 130 I HA 0.406 4.575 4.170 -0.001 0.000 0.286 130 I C 1.515 177.763 176.117 0.217 0.000 1.079 130 I CA 1.243 62.634 61.300 0.152 0.000 1.398 130 I CB 0.951 39.073 38.000 0.205 0.000 1.403 130 I HN 0.173 nan 8.210 nan 0.000 0.530 131 G N 6.114 114.979 108.800 0.110 0.000 3.228 131 G HA2 0.187 4.146 3.960 -0.001 0.000 0.245 131 G HA3 0.187 4.146 3.960 -0.001 0.000 0.245 131 G C 0.354 175.309 174.900 0.093 0.000 1.051 131 G CA -0.056 45.093 45.100 0.081 0.000 0.809 131 G HN 0.596 nan 8.290 nan 0.000 0.531 132 Q N 0.227 120.048 119.800 0.036 0.000 2.315 132 Q HA 0.538 4.877 4.340 -0.001 0.000 0.273 132 Q C -1.266 174.553 176.000 -0.301 0.000 1.053 132 Q CA -0.832 54.876 55.803 -0.157 0.000 0.817 132 Q CB 3.364 31.891 28.738 -0.351 0.000 1.326 132 Q HN 0.158 nan 8.270 nan 0.000 0.423 133 V N -1.537 118.158 119.914 -0.365 0.000 2.962 133 V HA 0.751 4.870 4.120 -0.001 0.000 0.313 133 V C -0.673 175.235 176.094 -0.310 0.000 1.099 133 V CA -0.868 61.130 62.300 -0.503 0.000 0.971 133 V CB 2.071 33.445 31.823 -0.749 0.000 1.028 133 V HN 0.478 nan 8.190 nan 0.000 0.430 134 V N 3.166 122.902 119.914 -0.298 0.000 2.313 134 V HA 0.324 4.443 4.120 -0.001 0.000 0.278 134 V C -0.680 175.326 176.094 -0.147 0.000 1.017 134 V CA -0.399 61.780 62.300 -0.201 0.000 0.823 134 V CB 0.820 32.536 31.823 -0.178 0.000 1.010 134 V HN 0.893 nan 8.190 nan 0.000 0.443 135 Y N 4.718 124.922 120.300 -0.159 0.000 2.584 135 Y HA 0.342 4.891 4.550 -0.001 0.000 0.351 135 Y C 0.336 176.290 175.900 0.090 0.000 1.030 135 Y CA 0.147 58.247 58.100 0.001 0.000 1.332 135 Y CB 0.107 38.623 38.460 0.092 0.000 1.148 135 Y HN 0.685 nan 8.280 nan 0.000 0.528 136 H N 5.054 124.016 119.070 -0.180 0.000 2.481 136 H HA 0.359 4.914 4.556 -0.001 0.000 0.333 136 H C -0.490 174.783 175.328 -0.092 0.000 1.066 136 H CA -0.950 55.077 56.048 -0.035 0.000 1.209 136 H CB 0.784 30.484 29.762 -0.103 0.000 1.445 136 H HN 0.619 nan 8.280 nan 0.000 0.488 137 R N 3.365 123.945 120.500 0.134 0.000 2.234 137 R HA 0.152 4.492 4.340 -0.001 0.000 0.324 137 R C -0.296 176.000 176.300 -0.006 0.000 1.054 137 R CA -0.365 55.672 56.100 -0.106 0.000 0.912 137 R CB 0.633 30.604 30.300 -0.548 0.000 1.030 137 R HN 0.601 nan 8.270 nan 0.000 0.455 138 S N 3.112 118.784 115.700 -0.048 0.000 2.552 138 S HA -0.071 4.398 4.470 -0.001 0.000 0.289 138 S C 1.374 175.947 174.600 -0.044 0.000 1.304 138 S CA -0.315 57.850 58.200 -0.057 0.000 1.063 138 S CB 1.205 64.362 63.200 -0.073 0.000 0.848 138 S HN 0.609 nan 8.310 nan 0.000 0.499 139 V N 4.215 124.113 119.914 -0.026 0.000 2.490 139 V HA -0.109 4.010 4.120 -0.001 0.000 0.250 139 V C 1.717 177.795 176.094 -0.027 0.000 1.061 139 V CA 2.500 64.792 62.300 -0.013 0.000 1.064 139 V CB -0.613 31.209 31.823 -0.001 0.000 0.670 139 V HN 0.956 nan 8.190 nan 0.000 0.461 140 D N 0.208 120.586 120.400 -0.037 0.000 2.162 140 D HA -0.027 4.612 4.640 -0.001 0.000 0.203 140 D C 2.238 178.516 176.300 -0.037 0.000 0.967 140 D CA 1.372 55.351 54.000 -0.034 0.000 0.840 140 D CB -0.229 40.549 40.800 -0.037 0.000 0.972 140 D HN 0.542 nan 8.370 nan 0.000 0.482 141 A N 1.433 124.224 122.820 -0.048 0.000 1.865 141 A HA -0.271 4.048 4.320 -0.001 0.000 0.217 141 A C 2.173 179.722 177.584 -0.059 0.000 1.191 141 A CA 1.921 53.926 52.037 -0.054 0.000 0.623 141 A CB -0.863 18.096 19.000 -0.068 0.000 0.826 141 A HN 0.217 nan 8.150 nan 0.000 0.444 142 Q N -0.546 119.212 119.800 -0.070 0.000 2.096 142 Q HA -0.181 4.158 4.340 -0.001 0.000 0.204 142 Q C 2.187 178.166 176.000 -0.035 0.000 0.982 142 Q CA 1.815 57.576 55.803 -0.070 0.000 0.850 142 Q CB -0.347 28.352 28.738 -0.065 0.000 0.901 142 Q HN 0.605 nan 8.270 nan 0.000 0.422 143 A N 0.654 123.459 122.820 -0.024 0.000 1.933 143 A HA -0.043 4.277 4.320 -0.001 0.000 0.218 143 A C 2.185 179.760 177.584 -0.015 0.000 1.175 143 A CA 1.524 53.553 52.037 -0.013 0.000 0.628 143 A CB -0.704 18.289 19.000 -0.011 0.000 0.814 143 A HN 0.530 nan 8.150 nan 0.000 0.444 144 A N -1.928 120.880 122.820 -0.021 0.000 2.209 144 A HA 0.382 4.701 4.320 -0.001 0.000 0.212 144 A C 1.692 179.266 177.584 -0.018 0.000 1.158 144 A CA 1.408 53.434 52.037 -0.018 0.000 0.742 144 A CB -0.748 18.239 19.000 -0.021 0.000 0.790 144 A HN 1.871 nan 8.150 nan 0.000 0.472 145 G N -2.040 106.747 108.800 -0.022 0.000 2.148 145 G HA2 -0.113 3.846 3.960 -0.001 0.000 0.157 145 G HA3 -0.113 3.846 3.960 -0.001 0.000 0.157 145 G C -0.011 174.872 174.900 -0.028 0.000 1.012 145 G CA -0.127 44.963 45.100 -0.018 0.000 0.677 145 G HN 0.641 nan 8.290 nan 0.000 0.506 146 V N 1.251 121.135 119.914 -0.050 0.000 2.508 146 V HA 0.618 4.738 4.120 -0.001 0.000 0.281 146 V C 0.951 176.978 176.094 -0.111 0.000 1.041 146 V CA 0.512 62.770 62.300 -0.070 0.000 1.016 146 V CB 1.074 32.846 31.823 -0.085 0.000 0.984 146 V HN 1.042 nan 8.190 nan 0.000 0.478 147 A N 4.816 127.590 122.820 -0.077 0.000 2.299 147 A HA 0.692 5.012 4.320 -0.001 0.000 0.332 147 A C -0.867 176.676 177.584 -0.068 0.000 1.131 147 A CA -0.799 51.196 52.037 -0.070 0.000 0.844 147 A CB 0.558 19.577 19.000 0.031 0.000 1.251 147 A HN 0.833 nan 8.150 nan 0.000 0.486 148 W N 1.070 122.449 121.300 0.131 0.000 2.489 148 W HA 0.415 5.075 4.660 -0.001 0.000 0.327 148 W C 0.896 177.463 176.519 0.080 0.000 1.436 148 W CA 1.050 58.484 57.345 0.148 0.000 1.315 148 W CB 0.469 30.023 29.460 0.156 0.000 1.373 148 W HN 0.887 nan 8.180 nan 0.000 0.557 149 G N 0.898 109.887 108.800 0.315 0.000 2.932 149 G HA2 0.461 4.420 3.960 -0.001 0.000 0.283 149 G HA3 0.461 4.420 3.960 -0.001 0.000 0.283 149 G C 0.659 175.655 174.900 0.160 0.000 1.336 149 G CA 0.031 45.244 45.100 0.188 0.000 1.056 149 G HN 0.452 nan 8.290 nan 0.000 0.522 150 E N -0.809 119.455 120.200 0.106 0.000 2.058 150 E HA -0.092 4.257 4.350 -0.001 0.000 0.194 150 E C 2.662 179.330 176.600 0.112 0.000 0.997 150 E CA 2.556 59.005 56.400 0.082 0.000 0.801 150 E CB -0.896 28.840 29.700 0.060 0.000 0.746 150 E HN 1.038 nan 8.360 nan 0.000 0.450 151 A N 1.396 124.298 122.820 0.138 0.000 1.933 151 A HA -0.211 4.108 4.320 -0.001 0.000 0.218 151 A C 2.098 179.823 177.584 0.235 0.000 1.175 151 A CA 1.845 53.983 52.037 0.169 0.000 0.628 151 A CB -0.353 18.743 19.000 0.160 0.000 0.814 151 A HN 0.490 nan 8.150 nan 0.000 0.444 152 D N 0.200 120.772 120.400 0.287 0.000 2.117 152 D HA -0.139 4.500 4.640 -0.001 0.000 0.197 152 D C 1.915 178.288 176.300 0.122 0.000 0.987 152 D CA 1.174 55.376 54.000 0.337 0.000 0.829 152 D CB -0.288 40.877 40.800 0.609 0.000 0.961 152 D HN 0.344 nan 8.370 nan 0.000 0.460 153 I N 1.274 121.920 120.570 0.126 0.000 2.179 153 I HA -0.188 3.982 4.170 -0.001 0.000 0.242 153 I C 2.415 178.583 176.117 0.084 0.000 1.088 153 I CA 1.096 62.439 61.300 0.071 0.000 1.357 153 I CB -1.551 36.462 38.000 0.023 0.000 1.051 153 I HN -0.026 nan 8.210 nan 0.000 0.409 154 T N 1.445 116.062 114.554 0.104 0.000 2.684 154 T HA -0.142 4.207 4.350 -0.001 0.000 0.267 154 T C 2.064 176.868 174.700 0.173 0.000 1.036 154 T CA 1.779 63.946 62.100 0.111 0.000 1.148 154 T CB -0.305 68.625 68.868 0.103 0.000 0.863 154 T HN 0.463 nan 8.240 nan 0.000 0.436 155 A N 1.030 124.008 122.820 0.263 0.000 1.883 155 A HA -0.052 4.267 4.320 -0.001 0.000 0.217 155 A C 2.287 180.103 177.584 0.388 0.000 1.186 155 A CA 1.391 53.726 52.037 0.496 0.000 0.624 155 A CB -0.834 18.531 19.000 0.608 0.000 0.822 155 A HN 0.535 nan 8.150 nan 0.000 0.444 156 I N -0.504 120.096 120.570 0.049 0.000 2.208 156 I HA -0.295 3.874 4.170 -0.001 0.000 0.245 156 I C 2.467 178.668 176.117 0.140 0.000 1.097 156 I CA 1.708 63.012 61.300 0.007 0.000 1.363 156 I CB -0.262 37.670 38.000 -0.113 0.000 1.051 156 I HN 0.308 nan 8.210 nan 0.000 0.413 157 K N 0.197 120.677 120.400 0.132 0.000 2.097 157 K HA -0.187 4.132 4.320 -0.001 0.000 0.205 157 K C 2.288 178.969 176.600 0.136 0.000 1.050 157 K CA 1.117 57.477 56.287 0.120 0.000 0.938 157 K CB -0.197 32.356 32.500 0.087 0.000 0.718 157 K HN 0.218 nan 8.250 nan 0.000 0.442 158 R N 1.154 121.751 120.500 0.162 0.000 2.075 158 R HA -0.069 4.270 4.340 -0.001 0.000 0.232 158 R C 2.229 178.704 176.300 0.291 0.000 1.126 158 R CA 0.996 57.165 56.100 0.114 0.000 0.963 158 R CB -0.175 30.078 30.300 -0.078 0.000 0.858 158 R HN 0.094 nan 8.270 nan 0.000 0.435 159 L N -0.111 121.418 121.223 0.510 0.000 2.046 159 L HA -0.185 4.155 4.340 -0.001 0.000 0.208 159 L C 2.653 179.788 176.870 0.441 0.000 1.077 159 L CA 1.551 56.760 54.840 0.614 0.000 0.747 159 L CB -0.532 41.837 42.059 0.517 0.000 0.896 159 L HN 0.245 nan 8.230 nan 0.000 0.432 160 S N -0.362 115.502 115.700 0.273 0.000 2.370 160 S HA -0.224 4.246 4.470 -0.001 0.000 0.226 160 S C 1.678 176.351 174.600 0.122 0.000 1.033 160 S CA 1.729 60.034 58.200 0.175 0.000 1.011 160 S CB -0.273 63.001 63.200 0.123 0.000 0.852 160 S HN 0.414 nan 8.310 nan 0.000 0.457 161 D N 0.970 121.438 120.400 0.112 0.000 2.178 161 D HA -0.036 4.603 4.640 -0.001 0.000 0.201 161 D C 1.796 178.113 176.300 0.028 0.000 0.980 161 D CA 0.990 55.023 54.000 0.054 0.000 0.842 161 D CB -0.319 40.501 40.800 0.034 0.000 0.948 161 D HN 0.506 nan 8.370 nan 0.000 0.472 162 M N -0.849 118.787 119.600 0.060 0.000 2.549 162 M HA 0.038 4.517 4.480 -0.001 0.000 0.260 162 M C 1.256 177.438 176.300 -0.197 0.000 1.076 162 M CA 1.171 56.452 55.300 -0.031 0.000 1.090 162 M CB 0.307 32.944 32.600 0.060 0.000 1.418 162 M HN 0.157 nan 8.290 nan 0.000 0.486 163 G N -0.005 108.711 108.800 -0.140 0.000 2.168 163 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.197 163 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.197 163 G C -0.111 174.678 174.900 -0.186 0.000 0.997 163 G CA -0.791 44.208 45.100 -0.169 0.000 0.658 163 G HN 0.364 nan 8.290 nan 0.000 0.513 164 F N 1.655 121.615 119.950 0.016 0.000 2.399 164 F HA 0.465 4.991 4.527 -0.002 0.000 0.342 164 F C 1.203 176.958 175.800 -0.074 0.000 1.106 164 F CA -0.420 57.564 58.000 -0.027 0.000 1.196 164 F CB 0.891 39.899 39.000 0.014 0.000 1.163 164 F HN -0.191 nan 8.300 nan 0.000 0.547 165 K N 2.700 123.127 120.400 0.045 0.000 2.349 165 K HA 0.342 4.662 4.320 -0.001 0.000 0.288 165 K C -0.864 175.708 176.600 -0.047 0.000 1.058 165 K CA -0.348 55.867 56.287 -0.120 0.000 0.953 165 K CB 0.993 33.189 32.500 -0.507 0.000 0.997 165 K HN 0.314 nan 8.250 nan 0.000 0.477 166 V N 3.190 123.094 119.914 -0.017 0.000 2.427 166 V HA 0.174 4.293 4.120 -0.001 0.000 0.286 166 V C 0.166 176.189 176.094 -0.119 0.000 1.034 166 V CA -0.665 61.605 62.300 -0.049 0.000 0.893 166 V CB 1.718 33.533 31.823 -0.014 0.000 0.982 166 V HN 0.732 nan 8.190 nan 0.000 0.452 167 T N 4.344 118.812 114.554 -0.144 0.000 2.829 167 T HA 0.556 4.905 4.350 -0.001 0.000 0.282 167 T C -0.268 174.290 174.700 -0.236 0.000 0.990 167 T CA -0.277 61.688 62.100 -0.226 0.000 1.028 167 T CB 1.602 70.370 68.868 -0.166 0.000 0.951 167 T HN 0.368 nan 8.240 nan 0.000 0.460 168 V N 2.492 122.185 119.914 -0.370 0.000 2.483 168 V HA 0.879 4.998 4.120 -0.001 0.000 0.295 168 V C 0.049 176.076 176.094 -0.112 0.000 1.035 168 V CA -0.541 61.600 62.300 -0.264 0.000 0.896 168 V CB 1.209 32.644 31.823 -0.647 0.000 0.986 168 V HN 1.125 nan 8.190 nan 0.000 0.447 169 A N 2.926 125.781 122.820 0.059 0.000 2.604 169 A HA 0.930 5.250 4.320 -0.001 0.000 0.295 169 A C -0.158 177.611 177.584 0.309 0.000 1.067 169 A CA -0.167 51.900 52.037 0.050 0.000 0.683 169 A CB 1.949 20.748 19.000 -0.335 0.000 1.281 169 A HN 2.116 nan 8.150 nan 0.000 0.407 170 G N -0.195 108.795 108.800 0.317 0.000 2.673 170 G HA2 0.548 4.507 3.960 -0.001 0.000 0.566 170 G HA3 0.548 4.507 3.960 -0.001 0.000 0.566 170 G C 1.112 176.179 174.900 0.278 0.000 1.170 170 G CA 0.824 46.093 45.100 0.281 0.000 1.242 170 G HN 2.815 nan 8.290 nan 0.000 0.568 171 G N -0.418 108.511 108.800 0.215 0.000 2.198 171 G HA2 -0.008 3.951 3.960 -0.001 0.000 0.260 171 G HA3 -0.008 3.951 3.960 -0.001 0.000 0.260 171 G C 0.686 175.773 174.900 0.311 0.000 1.025 171 G CA 0.645 45.867 45.100 0.202 0.000 0.769 171 G HN 1.985 nan 8.290 nan 0.000 0.507 172 L N 0.753 122.189 121.223 0.356 0.000 2.513 172 L HA 0.570 4.909 4.340 -0.001 0.000 0.272 172 L C 0.712 177.803 176.870 0.368 0.000 1.187 172 L CA 0.983 56.062 54.840 0.398 0.000 0.895 172 L CB 0.486 42.714 42.059 0.282 0.000 1.147 172 L HN 0.791 nan 8.230 nan 0.000 0.483 173 A N 4.302 127.330 122.820 0.347 0.000 2.354 173 A HA 0.486 4.805 4.320 -0.001 0.000 0.321 173 A C 0.508 178.148 177.584 0.094 0.000 1.125 173 A CA -0.611 51.579 52.037 0.255 0.000 0.799 173 A CB 0.935 20.035 19.000 0.166 0.000 1.293 173 A HN 0.831 nan 8.150 nan 0.000 0.452 174 L N 0.779 121.867 121.223 -0.224 0.000 2.043 174 L HA -0.194 4.145 4.340 -0.001 0.000 0.212 174 L C 2.383 179.115 176.870 -0.229 0.000 1.075 174 L CA 2.935 57.438 54.840 -0.561 0.000 0.752 174 L CB -0.554 41.154 42.059 -0.585 0.000 0.891 174 L HN 0.910 nan 8.230 nan 0.000 0.432 175 E N -2.105 118.034 120.200 -0.101 0.000 2.418 175 E HA -0.196 4.153 4.350 -0.001 0.000 0.197 175 E C 0.964 177.568 176.600 0.006 0.000 1.026 175 E CA 1.023 57.398 56.400 -0.042 0.000 0.862 175 E CB -0.400 29.293 29.700 -0.012 0.000 0.799 175 E HN 0.522 nan 8.360 nan 0.000 0.518 176 D N 1.343 121.775 120.400 0.053 0.000 2.277 176 D HA -0.019 4.620 4.640 -0.001 0.000 0.208 176 D C 2.086 178.444 176.300 0.098 0.000 0.962 176 D CA 0.422 54.481 54.000 0.098 0.000 0.865 176 D CB -0.041 40.875 40.800 0.195 0.000 0.939 176 D HN 0.274 nan 8.370 nan 0.000 0.510 177 L N 0.826 122.071 121.223 0.037 0.000 2.042 177 L HA -0.150 4.189 4.340 -0.001 0.000 0.210 177 L C -0.446 176.523 176.870 0.165 0.000 1.076 177 L CA 1.344 56.230 54.840 0.076 0.000 0.749 177 L CB -1.770 40.260 42.059 -0.048 0.000 0.893 177 L HN 0.039 nan 8.230 nan 0.000 0.432 178 P HA -0.160 nan 4.420 nan 0.000 0.221 178 P C 1.792 179.028 177.300 -0.107 0.000 1.145 178 P CA 1.158 64.216 63.100 -0.071 0.000 0.795 178 P CB 0.003 31.655 31.700 -0.080 0.000 0.775 179 L N -2.874 118.243 121.223 -0.177 0.000 2.191 179 L HA -0.119 4.221 4.340 -0.001 0.000 0.212 179 L C 1.565 178.131 176.870 -0.507 0.000 1.103 179 L CA 1.376 55.972 54.840 -0.406 0.000 0.769 179 L CB -0.800 40.857 42.059 -0.670 0.000 0.908 179 L HN -0.012 nan 8.230 nan 0.000 0.438 180 F N -0.670 119.328 119.950 0.079 0.000 2.695 180 F HA 0.164 4.689 4.527 -0.002 0.000 0.303 180 F C 1.342 177.285 175.800 0.240 0.000 1.091 180 F CA -0.415 57.721 58.000 0.226 0.000 1.300 180 F CB -0.004 39.285 39.000 0.482 0.000 1.071 180 F HN -0.146 nan 8.300 nan 0.000 0.578 181 K N 0.756 121.165 120.400 0.015 0.000 2.527 181 K HA 0.190 4.509 4.320 -0.001 0.000 0.278 181 K C 1.320 177.835 176.600 -0.142 0.000 0.981 181 K CA 1.159 57.225 56.287 -0.369 0.000 1.009 181 K CB 0.185 32.443 32.500 -0.404 0.000 0.895 181 K HN 0.430 nan 8.250 nan 0.000 0.493 182 G N 3.221 111.907 108.800 -0.190 0.000 2.179 182 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.260 182 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.260 182 G C 0.082 175.070 174.900 0.147 0.000 0.977 182 G CA 0.303 45.394 45.100 -0.015 0.000 0.641 182 G HN 0.572 nan 8.290 nan 0.000 0.533 183 I N 1.950 122.703 120.570 0.306 0.000 2.412 183 I HA 0.339 4.509 4.170 -0.001 0.000 0.296 183 I C -1.844 174.517 176.117 0.407 0.000 0.987 183 I CA -2.589 58.895 61.300 0.307 0.000 1.180 183 I CB 2.121 40.297 38.000 0.294 0.000 1.340 183 I HN -0.157 nan 8.210 nan 0.000 0.455 184 P HA 0.130 nan 4.420 nan 0.000 0.226 184 P C -0.196 177.109 177.300 0.008 0.000 1.783 184 P CA -0.190 63.003 63.100 0.155 0.000 0.980 184 P CB -0.478 31.289 31.700 0.112 0.000 1.967 185 I N 1.667 122.179 120.570 -0.096 0.000 2.752 185 I HA -0.112 4.057 4.170 -0.001 0.000 0.289 185 I C 2.175 178.077 176.117 -0.358 0.000 1.197 185 I CA 0.497 61.583 61.300 -0.356 0.000 1.432 185 I CB -0.565 36.969 38.000 -0.777 0.000 1.359 185 I HN 0.415 nan 8.210 nan 0.000 0.571 186 H N 6.156 125.010 119.070 -0.361 0.000 2.384 186 H HA 0.161 4.716 4.556 -0.001 0.000 0.300 186 H C -0.348 174.803 175.328 -0.294 0.000 1.057 186 H CA 0.825 56.715 56.048 -0.262 0.000 1.370 186 H CB 0.962 30.621 29.762 -0.173 0.000 1.417 186 H HN 0.355 nan 8.280 nan 0.000 0.527 187 V N 0.866 120.487 119.914 -0.490 0.000 2.932 187 V HA 0.213 4.332 4.120 -0.001 0.000 0.307 187 V C -1.323 174.406 176.094 -0.609 0.000 1.147 187 V CA -0.705 61.310 62.300 -0.475 0.000 0.951 187 V CB 2.208 33.850 31.823 -0.303 0.000 1.031 187 V HN 0.120 nan 8.190 nan 0.000 0.426 188 F N 3.733 123.510 119.950 -0.288 0.000 2.436 188 F HA 0.630 5.156 4.527 -0.001 0.000 0.340 188 F C 0.278 175.923 175.800 -0.259 0.000 1.113 188 F CA -0.515 57.315 58.000 -0.284 0.000 1.022 188 F CB 1.543 40.382 39.000 -0.268 0.000 1.128 188 F HN 0.233 nan 8.300 nan 0.000 0.466 189 I N 3.381 123.924 120.570 -0.046 0.000 2.353 189 I HA 0.563 4.732 4.170 -0.001 0.000 0.293 189 I C -0.217 175.826 176.117 -0.124 0.000 0.992 189 I CA -0.621 60.622 61.300 -0.095 0.000 1.268 189 I CB 1.377 39.328 38.000 -0.081 0.000 1.387 189 I HN 0.614 nan 8.210 nan 0.000 0.478 190 A N 4.537 127.223 122.820 -0.222 0.000 2.332 190 A HA 0.723 5.042 4.320 -0.001 0.000 0.300 190 A C 0.300 177.805 177.584 -0.131 0.000 1.153 190 A CA -0.328 51.562 52.037 -0.245 0.000 0.764 190 A CB 1.197 19.817 19.000 -0.635 0.000 1.174 190 A HN 0.869 nan 8.150 nan 0.000 0.467 191 G N 1.000 109.773 108.800 -0.045 0.000 2.548 191 G HA2 0.095 4.054 3.960 -0.001 0.000 0.221 191 G HA3 0.095 4.054 3.960 -0.001 0.000 0.221 191 G C 1.184 176.086 174.900 0.003 0.000 1.796 191 G CA 0.087 45.175 45.100 -0.019 0.000 0.889 191 G HN 0.673 nan 8.290 nan 0.000 0.599 192 R N 0.887 121.405 120.500 0.031 0.000 2.117 192 R HA -0.102 4.237 4.340 -0.001 0.000 0.243 192 R C 2.946 179.285 176.300 0.066 0.000 1.143 192 R CA 1.786 57.912 56.100 0.044 0.000 0.968 192 R CB -0.304 30.027 30.300 0.052 0.000 0.863 192 R HN 0.482 nan 8.270 nan 0.000 0.444 193 S N -0.123 115.636 115.700 0.098 0.000 2.474 193 S HA -0.042 4.427 4.470 -0.001 0.000 0.235 193 S C 1.816 176.524 174.600 0.180 0.000 0.997 193 S CA 0.772 59.075 58.200 0.172 0.000 0.949 193 S CB -0.149 63.234 63.200 0.304 0.000 0.766 193 S HN 0.240 nan 8.310 nan 0.000 0.517 194 I N 0.752 121.376 120.570 0.090 0.000 2.685 194 I HA 0.095 4.264 4.170 -0.001 0.000 0.251 194 I C 2.937 179.078 176.117 0.039 0.000 1.102 194 I CA 0.180 61.518 61.300 0.063 0.000 1.442 194 I CB -0.147 37.845 38.000 -0.013 0.000 1.194 194 I HN 0.132 nan 8.210 nan 0.000 0.448 195 R N 0.959 121.471 120.500 0.020 0.000 2.091 195 R HA -0.158 4.181 4.340 -0.001 0.000 0.238 195 R C 0.901 177.215 176.300 0.023 0.000 1.136 195 R CA 1.429 57.537 56.100 0.014 0.000 0.959 195 R CB -0.274 30.029 30.300 0.004 0.000 0.856 195 R HN 0.357 nan 8.270 nan 0.000 0.437 196 D N -0.105 120.314 120.400 0.032 0.000 2.349 196 D HA 0.132 4.771 4.640 -0.001 0.000 0.214 196 D C 0.104 176.426 176.300 0.037 0.000 1.063 196 D CA 0.073 54.092 54.000 0.031 0.000 0.847 196 D CB 0.282 41.101 40.800 0.032 0.000 0.933 196 D HN 0.151 nan 8.370 nan 0.000 0.513 197 A N 0.637 123.484 122.820 0.045 0.000 2.425 197 A HA 0.449 4.768 4.320 -0.001 0.000 0.242 197 A C 1.707 179.311 177.584 0.034 0.000 1.077 197 A CA 0.330 52.395 52.037 0.046 0.000 0.781 197 A CB 0.552 19.589 19.000 0.060 0.000 1.020 197 A HN 0.141 nan 8.150 nan 0.000 0.494 198 A N 1.034 123.871 122.820 0.028 0.000 1.908 198 A HA 0.059 4.378 4.320 -0.001 0.000 0.218 198 A C 1.513 179.111 177.584 0.023 0.000 1.181 198 A CA 2.165 54.215 52.037 0.022 0.000 0.627 198 A CB -0.368 18.643 19.000 0.018 0.000 0.818 198 A HN 1.413 nan 8.150 nan 0.000 0.445 199 S N -1.104 114.611 115.700 0.026 0.000 2.653 199 S HA 0.514 4.983 4.470 -0.001 0.000 0.272 199 S C -2.167 172.453 174.600 0.034 0.000 1.221 199 S CA -1.416 56.800 58.200 0.026 0.000 1.149 199 S CB 1.149 64.362 63.200 0.022 0.000 1.029 199 S HN 0.040 nan 8.310 nan 0.000 0.481 200 P HA -0.120 nan 4.420 nan 0.000 0.216 200 P C 1.480 178.802 177.300 0.037 0.000 1.150 200 P CA 0.783 63.905 63.100 0.037 0.000 0.843 200 P CB 0.166 31.881 31.700 0.024 0.000 0.787 201 V N -0.038 119.893 119.914 0.028 0.000 2.295 201 V HA -0.225 3.894 4.120 -0.001 0.000 0.246 201 V C 2.514 178.630 176.094 0.036 0.000 1.049 201 V CA 2.093 64.409 62.300 0.026 0.000 1.024 201 V CB -1.108 30.727 31.823 0.019 0.000 0.648 201 V HN 0.110 nan 8.190 nan 0.000 0.447 202 E N 0.560 120.781 120.200 0.035 0.000 2.150 202 E HA -0.122 4.227 4.350 -0.001 0.000 0.193 202 E C 2.084 178.715 176.600 0.051 0.000 0.985 202 E CA 1.417 57.837 56.400 0.034 0.000 0.814 202 E CB -0.442 29.272 29.700 0.023 0.000 0.752 202 E HN 0.509 nan 8.360 nan 0.000 0.466 203 A N 0.875 123.739 122.820 0.072 0.000 1.877 203 A HA -0.078 4.241 4.320 -0.001 0.000 0.216 203 A C 2.471 180.195 177.584 0.234 0.000 1.186 203 A CA 2.216 54.329 52.037 0.127 0.000 0.620 203 A CB -1.133 17.956 19.000 0.148 0.000 0.822 203 A HN 0.372 nan 8.150 nan 0.000 0.443 204 A N -0.272 122.651 122.820 0.173 0.000 1.908 204 A HA -0.196 4.123 4.320 -0.001 0.000 0.218 204 A C 2.252 179.927 177.584 0.153 0.000 1.181 204 A CA 1.676 53.808 52.037 0.160 0.000 0.627 204 A CB -0.492 18.540 19.000 0.053 0.000 0.818 204 A HN 0.562 nan 8.150 nan 0.000 0.445 205 R N -0.745 119.812 120.500 0.095 0.000 2.096 205 R HA -0.138 4.201 4.340 -0.001 0.000 0.235 205 R C 2.481 178.821 176.300 0.066 0.000 1.127 205 R CA 1.596 57.737 56.100 0.068 0.000 0.968 205 R CB -0.318 30.007 30.300 0.041 0.000 0.861 205 R HN 0.697 nan 8.270 nan 0.000 0.440 206 Q N -0.340 119.490 119.800 0.051 0.000 2.084 206 Q HA -0.156 4.184 4.340 -0.001 0.000 0.202 206 Q C 1.831 177.814 176.000 -0.028 0.000 0.978 206 Q CA 1.587 57.379 55.803 -0.018 0.000 0.844 206 Q CB -0.152 28.534 28.738 -0.086 0.000 0.898 206 Q HN 0.279 nan 8.270 nan 0.000 0.426 207 F N 1.175 121.117 119.950 -0.013 0.000 2.095 207 F HA -0.231 4.296 4.527 -0.000 0.000 0.298 207 F C 2.352 178.148 175.800 -0.007 0.000 1.104 207 F CA 1.155 59.138 58.000 -0.028 0.000 1.232 207 F CB 0.009 38.985 39.000 -0.040 0.000 0.987 207 F HN -0.063 nan 8.300 nan 0.000 0.475 208 K N 0.212 120.727 120.400 0.191 0.000 2.057 208 K HA -0.130 4.189 4.320 -0.001 0.000 0.207 208 K C 2.129 178.787 176.600 0.097 0.000 1.049 208 K CA 1.273 57.631 56.287 0.119 0.000 0.931 208 K CB -0.452 32.096 32.500 0.081 0.000 0.714 208 K HN 0.298 nan 8.250 nan 0.000 0.440 209 R N 0.253 120.795 120.500 0.070 0.000 2.081 209 R HA -0.080 4.259 4.340 -0.001 0.000 0.235 209 R C 2.600 178.936 176.300 0.059 0.000 1.131 209 R CA 1.459 57.590 56.100 0.052 0.000 0.960 209 R CB -0.377 29.937 30.300 0.025 0.000 0.856 209 R HN 0.110 nan 8.270 nan 0.000 0.436 210 S N 0.752 116.479 115.700 0.044 0.000 2.368 210 S HA -0.082 4.387 4.470 -0.001 0.000 0.224 210 S C 1.964 176.656 174.600 0.153 0.000 1.029 210 S CA 0.918 59.145 58.200 0.045 0.000 0.988 210 S CB -0.116 63.066 63.200 -0.031 0.000 0.838 210 S HN 0.191 nan 8.310 nan 0.000 0.462 211 I N 1.642 122.341 120.570 0.215 0.000 2.163 211 I HA -0.220 3.949 4.170 -0.001 0.000 0.243 211 I C 2.756 179.097 176.117 0.375 0.000 1.085 211 I CA 1.298 62.829 61.300 0.385 0.000 1.347 211 I CB -0.476 37.661 38.000 0.228 0.000 1.044 211 I HN 0.391 nan 8.210 nan 0.000 0.408 212 A N -0.094 122.853 122.820 0.212 0.000 1.972 212 A HA -0.250 4.070 4.320 -0.001 0.000 0.219 212 A C 2.184 179.856 177.584 0.148 0.000 1.169 212 A CA 1.975 54.113 52.037 0.168 0.000 0.635 212 A CB -0.454 18.610 19.000 0.106 0.000 0.810 212 A HN 0.411 nan 8.150 nan 0.000 0.446 213 E N -0.022 120.247 120.200 0.115 0.000 2.051 213 E HA -0.017 4.332 4.350 -0.001 0.000 0.189 213 E C 1.824 178.439 176.600 0.025 0.000 0.979 213 E CA 0.942 57.377 56.400 0.058 0.000 0.803 213 E CB -0.302 29.414 29.700 0.026 0.000 0.761 213 E HN 0.563 nan 8.360 nan 0.000 0.451 214 L N -0.868 120.370 121.223 0.025 0.000 2.156 214 L HA -0.045 4.295 4.340 -0.001 0.000 0.208 214 L C 1.678 178.328 176.870 -0.367 0.000 1.095 214 L CA 0.669 55.375 54.840 -0.222 0.000 0.770 214 L CB -0.169 41.646 42.059 -0.406 0.000 0.914 214 L HN 0.312 nan 8.230 nan 0.000 0.439 215 W N -0.258 121.079 121.300 0.062 0.000 3.008 215 W HA 0.314 4.974 4.660 -0.000 0.000 0.355 215 W C 0.991 177.540 176.519 0.050 0.000 1.095 215 W CA -0.119 57.266 57.345 0.067 0.000 1.738 215 W CB 0.106 29.621 29.460 0.091 0.000 1.091 215 W HN -0.018 nan 8.180 nan 0.000 0.574 216 G N 0.000 108.909 108.800 0.182 0.000 5.446 216 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 216 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 216 G CA 0.000 45.173 45.100 0.122 0.000 0.502 216 G HN 0.000 nan 8.290 nan 0.000 0.925