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 2c0z_1_A DATA FIRST_RESID -8 DATA SEQUENCE SGLVPRGSHM RLRPLGIEGV WEITPEQRAD PRGVFLDWYH VDRFAEAIGR DATA SEQUENCE PLRLAQANLS VSVRGVVRGI HFVDVPPGQA KYVTCVRGAV FDVVVDLRVG DATA SEQUENCE SPTYGCWEGT RLDDVSRRAV YLSEGIGHGF CAISDEATLC YLSSGTYDPA DATA SEQUENCE TEHGVHPLDP ELAIDWPTGT PLLSPRDQDA LLLAEARDAG LLPTYATCQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -8 S HA 0.000 nan 4.470 nan 0.000 0.327 -8 S C 0.000 174.594 174.600 -0.010 0.000 1.055 -8 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 -8 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 -7 G N 2.656 111.450 108.800 -0.009 0.000 2.915 -7 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.337 -7 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.337 -7 G C -0.423 174.470 174.900 -0.013 0.000 1.477 -7 G CA -0.324 44.769 45.100 -0.012 0.000 0.916 -7 G HN 1.107 nan 8.290 nan 0.000 0.550 -6 L N 0.108 121.323 121.223 -0.014 0.000 2.513 -6 L HA 0.445 4.785 4.340 -0.000 0.000 0.272 -6 L C 0.479 177.339 176.870 -0.017 0.000 1.187 -6 L CA 0.274 55.106 54.840 -0.013 0.000 0.895 -6 L CB 0.571 42.623 42.059 -0.013 0.000 1.147 -6 L HN 0.555 nan 8.230 nan 0.000 0.483 -5 V N 7.901 127.806 119.914 -0.014 0.000 2.357 -5 V HA 0.394 4.514 4.120 -0.000 0.000 0.284 -5 V C -1.738 174.348 176.094 -0.013 0.000 1.018 -5 V CA -1.255 61.036 62.300 -0.016 0.000 0.841 -5 V CB 1.362 33.179 31.823 -0.010 0.000 0.991 -5 V HN 0.762 nan 8.190 nan 0.000 0.437 -4 P HA 0.276 nan 4.420 nan 0.000 0.276 -4 P C -0.318 176.977 177.300 -0.008 0.000 1.244 -4 P CA -0.813 62.279 63.100 -0.013 0.000 0.801 -4 P CB 1.038 32.727 31.700 -0.019 0.000 1.006 -3 R N 0.479 120.975 120.500 -0.006 0.000 2.522 -3 R HA 0.259 4.599 4.340 -0.000 0.000 0.284 -3 R C 0.612 176.905 176.300 -0.011 0.000 1.032 -3 R CA 0.116 56.212 56.100 -0.007 0.000 1.049 -3 R CB -0.150 30.148 30.300 -0.003 0.000 0.956 -3 R HN 0.687 nan 8.270 nan 0.000 0.422 -2 G N 1.918 110.704 108.800 -0.022 0.000 2.442 -2 G HA2 0.304 4.264 3.960 -0.000 0.000 0.249 -2 G HA3 0.304 4.264 3.960 -0.000 0.000 0.249 -2 G C -0.903 173.950 174.900 -0.078 0.000 1.263 -2 G CA -0.174 44.901 45.100 -0.042 0.000 0.846 -2 G HN 0.698 nan 8.290 nan 0.000 0.555 -1 S N 0.751 116.390 115.700 -0.102 0.000 2.547 -1 S HA 0.480 4.950 4.470 -0.000 0.000 0.270 -1 S C -1.067 173.442 174.600 -0.152 0.000 1.150 -1 S CA -1.104 57.023 58.200 -0.122 0.000 0.850 -1 S CB 1.651 64.842 63.200 -0.014 0.000 1.118 -1 S HN 0.670 nan 8.310 nan 0.000 0.461 0 H N 1.296 120.384 119.070 0.031 0.000 2.482 0 H HA 0.407 4.963 4.556 -0.000 0.000 0.344 0 H C 0.130 175.476 175.328 0.030 0.000 1.151 0 H CA -0.580 55.481 56.048 0.021 0.000 1.300 0 H CB 1.184 30.951 29.762 0.009 0.000 1.494 0 H HN 0.748 nan 8.280 nan 0.000 0.542 1 M N 2.098 121.788 119.600 0.150 0.000 2.245 1 M HA 0.193 4.672 4.480 -0.000 0.000 0.344 1 M C -0.591 175.767 176.300 0.095 0.000 1.170 1 M CA 0.547 55.910 55.300 0.104 0.000 1.135 1 M CB 0.306 32.940 32.600 0.057 0.000 1.574 1 M HN 0.506 nan 8.290 nan 0.000 0.452 2 R N 3.990 124.556 120.500 0.110 0.000 2.725 2 R HA 0.669 5.009 4.340 -0.000 0.000 0.277 2 R C -1.916 174.472 176.300 0.146 0.000 0.987 2 R CA -0.923 55.244 56.100 0.111 0.000 0.901 2 R CB 1.835 32.203 30.300 0.113 0.000 1.207 2 R HN 0.583 nan 8.270 nan 0.000 0.463 3 L N 2.699 124.024 121.223 0.170 0.000 2.372 3 L HA 0.543 4.883 4.340 -0.000 0.000 0.274 3 L C -0.485 176.670 176.870 0.474 0.000 0.988 3 L CA -0.508 54.500 54.840 0.280 0.000 0.833 3 L CB 1.447 43.564 42.059 0.097 0.000 1.236 3 L HN 0.317 nan 8.230 nan 0.000 0.410 4 R N 2.996 123.774 120.500 0.464 0.000 2.686 4 R HA 0.592 4.932 4.340 -0.000 0.000 0.286 4 R C -2.727 173.567 176.300 -0.011 0.000 0.969 4 R CA -2.116 54.134 56.100 0.250 0.000 0.898 4 R CB 2.213 32.578 30.300 0.108 0.000 1.183 4 R HN 0.198 nan 8.270 nan 0.000 0.456 5 P HA 0.169 nan 4.420 nan 0.000 0.271 5 P C 0.078 177.177 177.300 -0.336 0.000 1.216 5 P CA -0.121 62.498 63.100 -0.802 0.000 0.776 5 P CB 0.773 31.932 31.700 -0.901 0.000 0.881 6 L N 1.686 122.756 121.223 -0.256 0.000 2.642 6 L HA 0.364 4.704 4.340 -0.000 0.000 0.229 6 L C 2.264 179.038 176.870 -0.159 0.000 1.179 6 L CA -0.171 54.584 54.840 -0.143 0.000 0.834 6 L CB -0.336 41.680 42.059 -0.072 0.000 1.515 6 L HN 0.437 nan 8.230 nan 0.000 0.512 7 G N -0.094 108.633 108.800 -0.122 0.000 2.744 7 G HA2 0.125 4.085 3.960 -0.000 0.000 0.211 7 G HA3 0.125 4.085 3.960 -0.000 0.000 0.211 7 G C 0.473 175.310 174.900 -0.105 0.000 1.143 7 G CA 0.048 45.076 45.100 -0.120 0.000 0.788 7 G HN 0.275 nan 8.290 nan 0.000 0.534 8 I N 0.895 121.412 120.570 -0.088 0.000 2.339 8 I HA 0.177 4.347 4.170 -0.000 0.000 0.290 8 I C 0.141 176.232 176.117 -0.043 0.000 0.994 8 I CA -0.710 60.558 61.300 -0.054 0.000 1.191 8 I CB 1.907 39.893 38.000 -0.022 0.000 1.343 8 I HN 0.047 nan 8.210 nan 0.000 0.458 9 E N 5.333 125.526 120.200 -0.012 0.000 2.465 9 E HA 0.117 4.467 4.350 -0.000 0.000 0.260 9 E C 1.023 177.680 176.600 0.094 0.000 0.980 9 E CA 0.953 57.370 56.400 0.028 0.000 0.927 9 E CB 0.438 30.198 29.700 0.101 0.000 0.934 9 E HN 0.925 nan 8.360 nan 0.000 0.459 10 G N 2.693 111.567 108.800 0.123 0.000 2.176 10 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.232 10 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.232 10 G C -0.183 174.882 174.900 0.275 0.000 0.986 10 G CA 0.057 45.306 45.100 0.249 0.000 0.643 10 G HN 0.519 nan 8.290 nan 0.000 0.522 11 V N 0.037 120.033 119.914 0.137 0.000 2.448 11 V HA 0.815 4.935 4.120 -0.000 0.000 0.295 11 V C -0.441 175.710 176.094 0.095 0.000 1.025 11 V CA -0.762 61.632 62.300 0.157 0.000 0.859 11 V CB 1.324 33.183 31.823 0.060 0.000 0.988 11 V HN 0.289 nan 8.190 nan 0.000 0.431 12 W N 1.698 123.105 121.300 0.178 0.000 2.936 12 W HA 0.621 5.281 4.660 0.000 0.000 0.338 12 W C -0.126 176.466 176.519 0.121 0.000 1.121 12 W CA -0.633 56.804 57.345 0.154 0.000 1.209 12 W CB 1.532 31.108 29.460 0.194 0.000 1.420 12 W HN 0.529 nan 8.180 nan 0.000 0.516 13 E N 2.059 122.447 120.200 0.313 0.000 2.151 13 E HA 0.546 4.896 4.350 -0.000 0.000 0.275 13 E C -1.268 175.473 176.600 0.235 0.000 0.936 13 E CA -0.636 55.885 56.400 0.202 0.000 0.777 13 E CB 0.844 30.613 29.700 0.116 0.000 1.108 13 E HN 0.358 nan 8.360 nan 0.000 0.401 14 I N 3.567 124.250 120.570 0.187 0.000 2.339 14 I HA 0.177 4.347 4.170 -0.000 0.000 0.290 14 I C -0.015 176.202 176.117 0.167 0.000 0.994 14 I CA -0.261 61.161 61.300 0.204 0.000 1.191 14 I CB 1.983 40.134 38.000 0.253 0.000 1.343 14 I HN 0.393 nan 8.210 nan 0.000 0.458 15 T N 8.239 122.886 114.554 0.156 0.000 2.771 15 T HA 0.354 4.704 4.350 -0.000 0.000 0.291 15 T C -2.346 172.444 174.700 0.151 0.000 0.954 15 T CA -1.089 61.089 62.100 0.131 0.000 1.045 15 T CB 0.879 69.811 68.868 0.108 0.000 0.917 15 T HN 0.346 nan 8.240 nan 0.000 0.484 16 P HA 0.163 nan 4.420 nan 0.000 0.274 16 P C -0.450 176.932 177.300 0.137 0.000 1.246 16 P CA -0.550 62.660 63.100 0.185 0.000 0.795 16 P CB 0.818 32.639 31.700 0.200 0.000 1.006 17 E N 0.870 121.153 120.200 0.138 0.000 2.180 17 E HA 0.099 4.449 4.350 -0.000 0.000 0.283 17 E C -0.616 176.052 176.600 0.113 0.000 1.061 17 E CA -0.233 56.234 56.400 0.112 0.000 0.861 17 E CB 0.295 30.056 29.700 0.102 0.000 1.056 17 E HN 0.295 nan 8.360 nan 0.000 0.407 18 Q N 4.567 124.413 119.800 0.076 0.000 2.347 18 Q HA 0.386 4.726 4.340 -0.000 0.000 0.271 18 Q C -1.378 174.657 176.000 0.058 0.000 1.064 18 Q CA -0.925 54.925 55.803 0.079 0.000 0.800 18 Q CB 1.447 30.218 28.738 0.056 0.000 1.304 18 Q HN 0.652 nan 8.270 nan 0.000 0.438 19 R N 1.152 121.712 120.500 0.100 0.000 2.771 19 R HA 0.943 5.283 4.340 -0.000 0.000 0.274 19 R C -1.741 174.625 176.300 0.109 0.000 0.987 19 R CA -0.912 55.247 56.100 0.099 0.000 0.908 19 R CB 1.873 32.249 30.300 0.128 0.000 1.213 19 R HN 0.475 nan 8.270 nan 0.000 0.468 20 A N 1.393 124.259 122.820 0.076 0.000 2.435 20 A HA 0.680 5.000 4.320 -0.000 0.000 0.304 20 A C -1.569 176.061 177.584 0.077 0.000 1.064 20 A CA -0.581 51.486 52.037 0.050 0.000 0.727 20 A CB 1.668 20.669 19.000 0.003 0.000 1.284 20 A HN 0.950 nan 8.150 nan 0.000 0.415 21 D N 0.587 121.038 120.400 0.085 0.000 2.652 21 D HA 0.589 5.229 4.640 -0.000 0.000 0.285 21 D C -2.557 173.774 176.300 0.053 0.000 1.173 21 D CA -1.304 52.746 54.000 0.083 0.000 0.981 21 D CB 0.248 41.126 40.800 0.131 0.000 1.440 21 D HN 0.073 nan 8.370 nan 0.000 0.485 22 P HA 0.008 nan 4.420 nan 0.000 0.221 22 P C 0.895 178.211 177.300 0.027 0.000 1.145 22 P CA 0.978 64.096 63.100 0.028 0.000 0.795 22 P CB 0.190 31.907 31.700 0.028 0.000 0.775 23 R N -1.369 119.164 120.500 0.054 0.000 2.240 23 R HA 0.333 4.673 4.340 -0.000 0.000 0.203 23 R C 1.239 177.530 176.300 -0.015 0.000 1.011 23 R CA 0.703 56.833 56.100 0.050 0.000 1.007 23 R CB 0.047 30.414 30.300 0.113 0.000 0.911 23 R HN 0.247 nan 8.270 nan 0.000 0.468 24 G N -0.841 107.915 108.800 -0.074 0.000 2.368 24 G HA2 0.171 4.131 3.960 -0.000 0.000 0.269 24 G HA3 0.171 4.131 3.960 -0.000 0.000 0.269 24 G C -1.774 172.903 174.900 -0.373 0.000 1.291 24 G CA -0.846 44.103 45.100 -0.251 0.000 0.903 24 G HN -0.094 nan 8.290 nan 0.000 0.483 25 V N 0.192 119.734 119.914 -0.620 0.000 2.709 25 V HA 0.806 4.926 4.120 -0.000 0.000 0.308 25 V C -1.258 174.366 176.094 -0.783 0.000 1.062 25 V CA -0.551 61.467 62.300 -0.470 0.000 0.901 25 V CB 1.551 33.236 31.823 -0.229 0.000 1.003 25 V HN 0.647 nan 8.190 nan 0.000 0.425 26 F N 5.102 125.072 119.950 0.032 0.000 2.547 26 F HA 0.852 5.379 4.527 -0.000 0.000 0.316 26 F C -0.282 175.557 175.800 0.065 0.000 1.121 26 F CA -0.768 57.262 58.000 0.050 0.000 0.911 26 F CB 1.887 40.915 39.000 0.046 0.000 1.179 26 F HN 0.429 nan 8.300 nan 0.000 0.443 27 L N -0.391 120.983 121.223 0.251 0.000 2.465 27 L HA 0.776 5.116 4.340 -0.000 0.000 0.257 27 L C -1.622 175.413 176.870 0.275 0.000 0.988 27 L CA -0.919 54.055 54.840 0.223 0.000 0.827 27 L CB 2.238 44.401 42.059 0.173 0.000 1.397 27 L HN 0.369 nan 8.230 nan 0.000 0.410 28 D N 2.035 122.582 120.400 0.245 0.000 2.329 28 D HA 0.254 4.894 4.640 -0.000 0.000 0.232 28 D C -0.015 176.477 176.300 0.320 0.000 1.088 28 D CA -0.558 53.584 54.000 0.238 0.000 0.835 28 D CB 0.978 41.872 40.800 0.155 0.000 1.078 28 D HN 0.785 nan 8.370 nan 0.000 0.495 29 W N 4.159 125.556 121.300 0.161 0.000 3.103 29 W HA 0.227 4.887 4.660 -0.000 0.000 0.325 29 W C -1.034 175.692 176.519 0.345 0.000 1.170 29 W CA -0.582 56.893 57.345 0.217 0.000 1.712 29 W CB -0.586 28.994 29.460 0.199 0.000 1.068 29 W HN 0.275 nan 8.180 nan 0.000 0.592 30 Y N 1.829 121.992 120.300 -0.228 0.000 2.441 30 Y HA 0.502 5.052 4.550 -0.000 0.000 0.334 30 Y C -1.581 174.211 175.900 -0.179 0.000 1.061 30 Y CA -1.261 56.640 58.100 -0.331 0.000 1.032 30 Y CB 1.066 38.985 38.460 -0.902 0.000 1.266 30 Y HN 0.080 nan 8.280 nan 0.000 0.441 31 H N 6.171 124.681 119.070 -0.934 0.000 3.018 31 H HA 0.250 4.805 4.556 -0.000 0.000 0.334 31 H C -0.314 174.535 175.328 -0.798 0.000 0.983 31 H CA -0.123 55.541 56.048 -0.640 0.000 1.363 31 H CB 2.429 32.020 29.762 -0.285 0.000 1.668 31 H HN 0.792 nan 8.280 nan 0.000 0.513 32 V N 4.598 124.039 119.914 -0.788 0.000 2.392 32 V HA -0.206 3.914 4.120 -0.000 0.000 0.249 32 V C 1.292 177.280 176.094 -0.176 0.000 1.059 32 V CA 2.495 64.546 62.300 -0.414 0.000 1.051 32 V CB -0.003 31.710 31.823 -0.185 0.000 0.658 32 V HN 0.722 nan 8.190 nan 0.000 0.455 33 D N -0.504 119.833 120.400 -0.104 0.000 2.117 33 D HA -0.102 4.538 4.640 -0.000 0.000 0.198 33 D C 2.388 178.710 176.300 0.037 0.000 0.982 33 D CA 0.910 54.931 54.000 0.034 0.000 0.828 33 D CB -0.323 40.551 40.800 0.124 0.000 0.967 33 D HN 0.361 nan 8.370 nan 0.000 0.464 34 R N 0.337 120.903 120.500 0.110 0.000 2.073 34 R HA -0.095 4.245 4.340 -0.000 0.000 0.234 34 R C 2.317 178.553 176.300 -0.107 0.000 1.134 34 R CA 0.497 56.578 56.100 -0.030 0.000 0.952 34 R CB -1.270 28.998 30.300 -0.052 0.000 0.850 34 R HN 0.279 nan 8.270 nan 0.000 0.433 35 F N 1.408 121.183 119.950 -0.292 0.000 2.102 35 F HA -0.139 4.388 4.527 -0.000 0.000 0.298 35 F C 2.311 177.928 175.800 -0.306 0.000 1.105 35 F CA 1.609 59.401 58.000 -0.346 0.000 1.239 35 F CB -0.310 38.432 39.000 -0.430 0.000 0.991 35 F HN 0.056 nan 8.300 nan 0.000 0.474 36 A N 0.194 122.989 122.820 -0.042 0.000 1.972 36 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 36 A C 2.071 179.538 177.584 -0.195 0.000 1.169 36 A CA 2.036 54.020 52.037 -0.088 0.000 0.635 36 A CB -1.540 17.462 19.000 0.003 0.000 0.810 36 A HN 0.505 nan 8.150 nan 0.000 0.446 37 E N -0.295 119.798 120.200 -0.179 0.000 2.072 37 E HA 0.071 4.421 4.350 -0.000 0.000 0.191 37 E C 2.258 178.716 176.600 -0.237 0.000 0.985 37 E CA 1.876 58.181 56.400 -0.159 0.000 0.801 37 E CB -1.035 28.600 29.700 -0.109 0.000 0.750 37 E HN 0.931 nan 8.360 nan 0.000 0.452 38 A N -0.160 122.413 122.820 -0.413 0.000 1.872 38 A HA 0.206 4.526 4.320 -0.000 0.000 0.214 38 A C 2.334 179.466 177.584 -0.754 0.000 1.187 38 A CA 1.601 53.265 52.037 -0.622 0.000 0.614 38 A CB -0.138 18.291 19.000 -0.953 0.000 0.826 38 A HN 0.402 nan 8.150 nan 0.000 0.442 39 I N -1.784 118.215 120.570 -0.951 0.000 2.703 39 I HA 0.206 4.376 4.170 -0.000 0.000 0.259 39 I C 1.909 177.835 176.117 -0.317 0.000 1.151 39 I CA 1.331 62.160 61.300 -0.785 0.000 1.470 39 I CB 0.179 37.356 38.000 -1.372 0.000 1.112 39 I HN 0.510 nan 8.210 nan 0.000 0.437 40 G N -0.478 108.154 108.800 -0.280 0.000 2.316 40 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.203 40 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.203 40 G C 0.578 175.439 174.900 -0.065 0.000 0.999 40 G CA -0.044 44.987 45.100 -0.114 0.000 0.649 40 G HN 0.576 nan 8.290 nan 0.000 0.489 41 R N -0.204 120.263 120.500 -0.055 0.000 2.680 41 R HA 0.851 5.191 4.340 -0.000 0.000 0.269 41 R C -3.349 173.030 176.300 0.131 0.000 1.026 41 R CA -0.708 55.411 56.100 0.031 0.000 0.889 41 R CB 0.120 30.457 30.300 0.061 0.000 1.241 41 R HN 0.172 nan 8.270 nan 0.000 0.463 42 P HA 0.224 nan 4.420 nan 0.000 0.269 42 P C -0.346 177.031 177.300 0.128 0.000 1.209 42 P CA -0.625 62.581 63.100 0.177 0.000 0.776 42 P CB 0.551 32.287 31.700 0.059 0.000 0.876 43 L N 2.474 123.663 121.223 -0.057 0.000 2.534 43 L HA 0.289 4.629 4.340 -0.000 0.000 0.271 43 L C 0.780 177.520 176.870 -0.217 0.000 1.178 43 L CA 0.500 55.173 54.840 -0.280 0.000 0.907 43 L CB -0.624 40.903 42.059 -0.886 0.000 1.164 43 L HN 0.392 nan 8.230 nan 0.000 0.482 44 R N 5.289 125.730 120.500 -0.098 0.000 2.296 44 R HA 0.406 4.746 4.340 -0.000 0.000 0.323 44 R C -0.695 175.533 176.300 -0.120 0.000 1.067 44 R CA -0.375 55.675 56.100 -0.082 0.000 0.946 44 R CB -0.074 30.216 30.300 -0.015 0.000 0.991 44 R HN 0.688 nan 8.270 nan 0.000 0.448 45 L N 3.218 124.349 121.223 -0.153 0.000 2.312 45 L HA 0.559 4.899 4.340 -0.000 0.000 0.287 45 L C 1.124 177.946 176.870 -0.080 0.000 1.091 45 L CA 0.515 55.264 54.840 -0.151 0.000 0.846 45 L CB 1.147 43.089 42.059 -0.195 0.000 1.219 45 L HN 0.733 nan 8.230 nan 0.000 0.439 46 A N 4.303 127.095 122.820 -0.048 0.000 1.993 46 A HA 0.237 4.557 4.320 -0.000 0.000 0.207 46 A C 0.733 178.311 177.584 -0.011 0.000 1.224 46 A CA 0.285 52.309 52.037 -0.022 0.000 0.749 46 A CB 0.078 19.076 19.000 -0.004 0.000 0.884 46 A HN 0.670 nan 8.150 nan 0.000 0.467 47 Q N -1.725 118.072 119.800 -0.005 0.000 2.391 47 Q HA 0.622 4.962 4.340 -0.000 0.000 0.279 47 Q C -1.855 174.157 176.000 0.021 0.000 1.028 47 Q CA -0.525 55.284 55.803 0.009 0.000 0.836 47 Q CB 2.163 30.914 28.738 0.023 0.000 1.414 47 Q HN 0.423 nan 8.270 nan 0.000 0.397 48 A N 2.792 125.631 122.820 0.032 0.000 2.356 48 A HA 0.792 5.112 4.320 -0.000 0.000 0.310 48 A C -1.393 176.241 177.584 0.083 0.000 1.075 48 A CA -0.549 51.532 52.037 0.075 0.000 0.746 48 A CB 1.168 20.209 19.000 0.068 0.000 1.221 48 A HN 0.826 nan 8.150 nan 0.000 0.443 49 N N 0.045 118.831 118.700 0.143 0.000 2.321 49 N HA 0.780 5.520 4.740 -0.000 0.000 0.290 49 N C -1.458 174.204 175.510 0.253 0.000 1.212 49 N CA -0.483 52.643 53.050 0.127 0.000 0.767 49 N CB 2.019 40.498 38.487 -0.014 0.000 1.494 49 N HN 0.548 nan 8.380 nan 0.000 0.479 50 L N 0.592 121.925 121.223 0.183 0.000 2.381 50 L HA 0.700 5.040 4.340 -0.000 0.000 0.268 50 L C -0.720 176.268 176.870 0.197 0.000 0.997 50 L CA -0.680 54.272 54.840 0.187 0.000 0.818 50 L CB 2.010 44.122 42.059 0.088 0.000 1.310 50 L HN 0.664 nan 8.230 nan 0.000 0.416 51 S N 1.363 117.205 115.700 0.237 0.000 2.536 51 S HA 0.850 5.320 4.470 -0.000 0.000 0.287 51 S C -0.998 173.676 174.600 0.123 0.000 1.101 51 S CA -0.746 57.577 58.200 0.205 0.000 0.950 51 S CB 2.105 65.514 63.200 0.349 0.000 1.056 51 S HN 0.216 nan 8.310 nan 0.000 0.481 52 V N 2.400 122.379 119.914 0.108 0.000 2.487 52 V HA 0.720 4.840 4.120 -0.000 0.000 0.298 52 V C -0.356 175.804 176.094 0.109 0.000 1.028 52 V CA -0.419 61.930 62.300 0.081 0.000 0.860 52 V CB 1.494 33.345 31.823 0.046 0.000 0.991 52 V HN 1.024 nan 8.190 nan 0.000 0.427 53 S N 2.562 118.339 115.700 0.130 0.000 2.536 53 S HA 0.683 5.153 4.470 -0.000 0.000 0.287 53 S C -0.286 174.362 174.600 0.081 0.000 1.101 53 S CA -0.688 57.590 58.200 0.129 0.000 0.950 53 S CB 2.153 65.501 63.200 0.247 0.000 1.056 53 S HN 0.868 nan 8.310 nan 0.000 0.481 54 V N 0.735 120.672 119.914 0.039 0.000 2.953 54 V HA 0.537 4.657 4.120 -0.000 0.000 0.304 54 V C 0.521 176.624 176.094 0.015 0.000 1.073 54 V CA -0.939 61.373 62.300 0.021 0.000 1.064 54 V CB 0.352 32.176 31.823 0.002 0.000 1.047 54 V HN 0.924 nan 8.190 nan 0.000 0.478 55 R N 1.779 122.287 120.500 0.014 0.000 2.537 55 R HA 0.364 4.704 4.340 -0.000 0.000 0.281 55 R C 1.331 177.621 176.300 -0.015 0.000 0.988 55 R CA 1.283 57.390 56.100 0.011 0.000 1.077 55 R CB -0.177 30.129 30.300 0.010 0.000 0.932 55 R HN 1.749 nan 8.270 nan 0.000 0.409 56 G N 2.317 111.103 108.800 -0.025 0.000 2.241 56 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.244 56 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.244 56 G C 0.026 174.847 174.900 -0.130 0.000 0.998 56 G CA 0.000 45.063 45.100 -0.062 0.000 0.621 56 G HN 0.584 nan 8.290 nan 0.000 0.519 57 V N 1.465 121.299 119.914 -0.133 0.000 2.540 57 V HA 0.349 4.469 4.120 -0.000 0.000 0.297 57 V C 0.807 176.667 176.094 -0.390 0.000 1.024 57 V CA 0.341 62.508 62.300 -0.221 0.000 1.105 57 V CB 1.448 33.170 31.823 -0.169 0.000 0.938 57 V HN 0.318 nan 8.190 nan 0.000 0.482 58 V N 7.812 127.410 119.914 -0.528 0.000 2.384 58 V HA 0.520 4.640 4.120 -0.000 0.000 0.287 58 V C 0.191 175.813 176.094 -0.786 0.000 1.020 58 V CA -0.676 61.109 62.300 -0.858 0.000 0.850 58 V CB 1.616 32.737 31.823 -1.170 0.000 0.987 58 V HN 0.825 nan 8.190 nan 0.000 0.436 59 R N 3.092 123.031 120.500 -0.936 0.000 2.599 59 R HA 0.841 5.181 4.340 -0.000 0.000 0.295 59 R C 0.184 176.066 176.300 -0.698 0.000 0.963 59 R CA -0.234 55.428 56.100 -0.730 0.000 0.883 59 R CB 2.193 32.048 30.300 -0.741 0.000 1.171 59 R HN 1.023 nan 8.270 nan 0.000 0.450 60 G N 1.890 110.263 108.800 -0.711 0.000 2.331 60 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.402 60 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.402 60 G C -1.387 173.331 174.900 -0.304 0.000 1.275 60 G CA -1.076 43.573 45.100 -0.752 0.000 1.003 60 G HN 0.322 nan 8.290 nan 0.000 0.500 61 I N 2.038 122.589 120.570 -0.032 0.000 2.312 61 I HA 0.332 4.502 4.170 -0.000 0.000 0.291 61 I C 0.648 176.939 176.117 0.289 0.000 1.031 61 I CA -0.159 61.176 61.300 0.059 0.000 1.293 61 I CB -0.188 37.900 38.000 0.145 0.000 1.403 61 I HN 0.459 nan 8.210 nan 0.000 0.484 62 H N 6.804 126.017 119.070 0.238 0.000 2.479 62 H HA 0.657 5.213 4.556 -0.000 0.000 0.335 62 H C -0.588 174.958 175.328 0.363 0.000 1.142 62 H CA -0.662 55.526 56.048 0.233 0.000 1.234 62 H CB 1.960 31.806 29.762 0.139 0.000 1.503 62 H HN 0.514 nan 8.280 nan 0.000 0.510 63 F N -1.007 119.094 119.950 0.253 0.000 2.711 63 F HA 0.603 5.130 4.527 0.000 0.000 0.313 63 F C -2.111 173.760 175.800 0.120 0.000 1.141 63 F CA -1.125 56.984 58.000 0.183 0.000 0.941 63 F CB 0.527 39.634 39.000 0.178 0.000 1.349 63 F HN 0.215 nan 8.300 nan 0.000 0.464 64 V N 1.748 121.772 119.914 0.184 0.000 2.555 64 V HA 0.324 4.444 4.120 -0.000 0.000 0.302 64 V C -0.785 175.451 176.094 0.236 0.000 1.038 64 V CA -0.776 61.545 62.300 0.035 0.000 0.887 64 V CB 1.508 33.353 31.823 0.037 0.000 0.991 64 V HN 0.721 nan 8.190 nan 0.000 0.434 65 D N 2.609 123.107 120.400 0.164 0.000 2.478 65 D HA 0.171 4.811 4.640 -0.000 0.000 0.234 65 D C -0.244 176.168 176.300 0.187 0.000 1.154 65 D CA 0.429 54.585 54.000 0.260 0.000 0.874 65 D CB 1.077 41.998 40.800 0.201 0.000 1.198 65 D HN 0.256 nan 8.370 nan 0.000 0.455 66 V N 3.600 123.625 119.914 0.185 0.000 2.407 66 V HA 0.317 4.437 4.120 -0.000 0.000 0.291 66 V C -1.982 174.171 176.094 0.098 0.000 1.018 66 V CA -1.464 60.913 62.300 0.128 0.000 0.842 66 V CB 1.410 33.309 31.823 0.127 0.000 0.996 66 V HN 0.452 nan 8.190 nan 0.000 0.426 67 P HA 0.355 nan 4.420 nan 0.000 0.274 67 P C -2.082 175.255 177.300 0.061 0.000 1.246 67 P CA -1.536 61.602 63.100 0.063 0.000 0.795 67 P CB 0.340 32.067 31.700 0.045 0.000 1.006 68 P HA 0.095 nan 4.420 nan 0.000 0.245 68 P C 0.522 177.859 177.300 0.062 0.000 1.203 68 P CA 0.643 63.770 63.100 0.045 0.000 0.792 68 P CB -0.003 31.713 31.700 0.026 0.000 0.997 69 G N 0.202 109.049 108.800 0.079 0.000 2.846 69 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.660 69 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.660 69 G C -1.260 173.693 174.900 0.088 0.000 1.464 69 G CA -0.444 44.716 45.100 0.101 0.000 0.891 69 G HN 0.592 nan 8.290 nan 0.000 0.552 70 Q N -0.614 119.249 119.800 0.105 0.000 2.320 70 Q HA 0.640 4.980 4.340 -0.000 0.000 0.272 70 Q C -0.413 175.652 176.000 0.108 0.000 1.023 70 Q CA -0.253 55.608 55.803 0.097 0.000 0.855 70 Q CB 1.790 30.578 28.738 0.084 0.000 1.367 70 Q HN 2.015 nan 8.270 nan 0.000 0.406 71 A N 3.270 126.163 122.820 0.121 0.000 2.320 71 A HA 0.822 5.142 4.320 -0.000 0.000 0.334 71 A C -1.148 176.514 177.584 0.131 0.000 1.147 71 A CA -0.529 51.572 52.037 0.108 0.000 0.820 71 A CB 1.315 20.461 19.000 0.243 0.000 1.218 71 A HN 0.675 nan 8.150 nan 0.000 0.482 72 K N 0.068 120.516 120.400 0.079 0.000 2.469 72 K HA 0.442 4.762 4.320 -0.000 0.000 0.254 72 K C -2.200 174.555 176.600 0.258 0.000 0.939 72 K CA -0.445 55.934 56.287 0.153 0.000 0.812 72 K CB 2.509 35.059 32.500 0.082 0.000 1.301 72 K HN 0.659 nan 8.250 nan 0.000 0.433 73 Y N 1.872 122.280 120.300 0.179 0.000 2.332 73 Y HA 0.360 4.910 4.550 -0.000 0.000 0.326 73 Y C -1.338 174.682 175.900 0.200 0.000 0.978 73 Y CA -0.672 57.573 58.100 0.242 0.000 1.205 73 Y CB 1.137 39.700 38.460 0.172 0.000 1.131 73 Y HN 0.223 nan 8.280 nan 0.000 0.462 74 V N 4.942 124.886 119.914 0.051 0.000 2.555 74 V HA 0.694 4.814 4.120 -0.000 0.000 0.302 74 V C -0.268 175.755 176.094 -0.120 0.000 1.038 74 V CA -0.579 61.666 62.300 -0.093 0.000 0.887 74 V CB 1.916 33.582 31.823 -0.262 0.000 0.991 74 V HN 0.764 nan 8.190 nan 0.000 0.434 75 T N 2.588 117.003 114.554 -0.232 0.000 2.868 75 T HA 0.372 4.722 4.350 -0.000 0.000 0.306 75 T C -1.280 173.195 174.700 -0.374 0.000 1.224 75 T CA -0.348 61.576 62.100 -0.294 0.000 1.012 75 T CB 1.531 70.149 68.868 -0.416 0.000 1.221 75 T HN 0.892 nan 8.240 nan 0.000 0.499 76 C N 4.619 123.741 119.300 -0.297 0.000 2.255 76 C HA 0.659 5.119 4.460 -0.000 0.000 0.326 76 C C 1.760 176.598 174.990 -0.254 0.000 1.258 76 C CA -0.226 58.633 59.018 -0.266 0.000 1.676 76 C CB -1.107 26.523 27.740 -0.184 0.000 2.314 76 C HN 0.760 nan 8.230 nan 0.000 0.509 77 V N 3.373 123.133 119.914 -0.256 0.000 3.590 77 V HA 0.384 4.504 4.120 -0.000 0.000 0.265 77 V C 0.701 176.706 176.094 -0.148 0.000 1.239 77 V CA 0.479 62.639 62.300 -0.234 0.000 1.117 77 V CB -0.769 30.907 31.823 -0.246 0.000 0.818 77 V HN 0.848 nan 8.190 nan 0.000 0.451 78 R N -0.380 120.048 120.500 -0.120 0.000 2.535 78 R HA 0.553 4.893 4.340 -0.000 0.000 0.274 78 R C 0.152 176.416 176.300 -0.060 0.000 1.090 78 R CA 0.398 56.451 56.100 -0.078 0.000 0.930 78 R CB 1.515 31.779 30.300 -0.060 0.000 1.223 78 R HN 0.789 nan 8.270 nan 0.000 0.441 79 G N 1.880 110.655 108.800 -0.041 0.000 2.512 79 G HA2 0.126 4.086 3.960 -0.000 0.000 0.240 79 G HA3 0.126 4.086 3.960 -0.000 0.000 0.240 79 G C -1.155 173.735 174.900 -0.016 0.000 1.246 79 G CA -0.247 44.841 45.100 -0.020 0.000 0.919 79 G HN 1.170 nan 8.290 nan 0.000 0.577 80 A N -1.459 121.367 122.820 0.010 0.000 2.520 80 A HA 0.977 5.296 4.320 -0.000 0.000 0.298 80 A C -0.202 177.427 177.584 0.075 0.000 1.051 80 A CA 0.520 52.576 52.037 0.032 0.000 0.690 80 A CB 1.696 20.724 19.000 0.046 0.000 1.281 80 A HN 2.447 nan 8.150 nan 0.000 0.402 81 V N -0.664 119.307 119.914 0.094 0.000 2.962 81 V HA 0.871 4.991 4.120 -0.000 0.000 0.313 81 V C -0.988 175.265 176.094 0.266 0.000 1.099 81 V CA -0.922 61.492 62.300 0.190 0.000 0.971 81 V CB 1.773 33.688 31.823 0.153 0.000 1.028 81 V HN 1.210 nan 8.190 nan 0.000 0.430 82 F N 3.068 123.132 119.950 0.190 0.000 2.375 82 F HA 0.631 5.158 4.527 -0.000 0.000 0.362 82 F C -0.000 175.957 175.800 0.263 0.000 1.129 82 F CA -0.403 57.715 58.000 0.197 0.000 1.154 82 F CB 0.507 39.630 39.000 0.206 0.000 1.205 82 F HN 0.891 nan 8.300 nan 0.000 0.513 83 D N 4.583 124.899 120.400 -0.139 0.000 2.198 83 D HA 0.541 5.181 4.640 -0.000 0.000 0.245 83 D C -1.396 174.757 176.300 -0.244 0.000 1.079 83 D CA -0.252 53.718 54.000 -0.051 0.000 0.854 83 D CB 1.405 42.225 40.800 0.033 0.000 1.148 83 D HN 0.288 nan 8.370 nan 0.000 0.456 84 V N 4.456 124.302 119.914 -0.113 0.000 2.588 84 V HA 0.419 4.539 4.120 -0.000 0.000 0.304 84 V C -0.195 175.929 176.094 0.050 0.000 1.042 84 V CA -0.888 61.343 62.300 -0.114 0.000 0.877 84 V CB 1.593 33.255 31.823 -0.268 0.000 0.996 84 V HN 0.535 nan 8.190 nan 0.000 0.425 85 V N 3.180 123.161 119.914 0.110 0.000 2.547 85 V HA 0.895 5.015 4.120 -0.000 0.000 0.299 85 V C -0.560 175.621 176.094 0.145 0.000 1.040 85 V CA -0.672 61.720 62.300 0.153 0.000 0.913 85 V CB 1.780 33.685 31.823 0.136 0.000 0.992 85 V HN 0.512 nan 8.190 nan 0.000 0.449 86 V N 2.724 122.713 119.914 0.125 0.000 2.577 86 V HA 0.408 4.528 4.120 -0.000 0.000 0.303 86 V C -0.710 175.410 176.094 0.043 0.000 1.042 86 V CA -0.314 62.041 62.300 0.093 0.000 0.872 86 V CB 1.618 33.481 31.823 0.067 0.000 0.998 86 V HN 1.028 nan 8.190 nan 0.000 0.423 87 D N 4.129 124.531 120.400 0.002 0.000 2.344 87 D HA 0.253 4.893 4.640 -0.000 0.000 0.253 87 D C 0.550 176.816 176.300 -0.058 0.000 1.255 87 D CA 0.149 54.144 54.000 -0.008 0.000 0.894 87 D CB 1.178 41.969 40.800 -0.014 0.000 1.067 87 D HN 0.502 nan 8.370 nan 0.000 0.492 88 L N 3.455 124.669 121.223 -0.015 0.000 2.667 88 L HA 0.212 4.552 4.340 -0.000 0.000 0.232 88 L C 0.820 177.791 176.870 0.167 0.000 1.138 88 L CA -0.092 54.734 54.840 -0.024 0.000 0.921 88 L CB 0.138 42.040 42.059 -0.261 0.000 1.180 88 L HN 0.034 nan 8.230 nan 0.000 0.487 89 R N 0.777 121.408 120.500 0.219 0.000 2.220 89 R HA 0.269 4.609 4.340 -0.000 0.000 0.340 89 R C -0.378 176.045 176.300 0.205 0.000 1.076 89 R CA -0.421 55.806 56.100 0.212 0.000 0.920 89 R CB 0.952 31.407 30.300 0.259 0.000 1.062 89 R HN -0.100 nan 8.270 nan 0.000 0.469 90 V N 3.104 123.035 119.914 0.030 0.000 2.557 90 V HA 0.074 4.194 4.120 -0.000 0.000 0.301 90 V C 1.527 177.565 176.094 -0.094 0.000 1.026 90 V CA 1.629 63.766 62.300 -0.272 0.000 1.137 90 V CB 0.729 32.387 31.823 -0.275 0.000 0.917 90 V HN 1.158 nan 8.190 nan 0.000 0.484 91 G N 3.681 112.382 108.800 -0.164 0.000 2.234 91 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.235 91 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.235 91 G C 0.526 175.327 174.900 -0.165 0.000 0.997 91 G CA 0.215 45.281 45.100 -0.057 0.000 0.623 91 G HN 1.056 nan 8.290 nan 0.000 0.514 92 S N 1.390 116.915 115.700 -0.292 0.000 2.562 92 S HA 0.486 4.956 4.470 -0.000 0.000 0.281 92 S C -0.125 174.255 174.600 -0.367 0.000 1.333 92 S CA -0.149 57.589 58.200 -0.770 0.000 1.052 92 S CB 1.223 64.150 63.200 -0.454 0.000 0.884 92 S HN 0.057 nan 8.310 nan 0.000 0.506 93 P HA -0.056 nan 4.420 nan 0.000 0.218 93 P C 0.849 178.083 177.300 -0.110 0.000 1.146 93 P CA 1.275 64.268 63.100 -0.177 0.000 0.813 93 P CB -0.151 31.458 31.700 -0.153 0.000 0.778 94 T N -6.025 108.456 114.554 -0.122 0.000 3.214 94 T HA 0.115 4.465 4.350 -0.000 0.000 0.264 94 T C 0.161 174.834 174.700 -0.045 0.000 1.012 94 T CA -0.716 61.337 62.100 -0.078 0.000 0.901 94 T CB -1.230 67.586 68.868 -0.087 0.000 1.070 94 T HN -0.046 nan 8.240 nan 0.000 0.561 95 Y N 2.503 122.736 120.300 -0.111 0.000 2.810 95 Y HA 0.317 4.866 4.550 -0.000 0.000 0.332 95 Y C 1.414 177.294 175.900 -0.034 0.000 1.243 95 Y CA 1.034 59.092 58.100 -0.069 0.000 1.537 95 Y CB -0.251 38.166 38.460 -0.071 0.000 1.265 95 Y HN 0.514 nan 8.280 nan 0.000 0.572 96 G N 3.071 111.360 108.800 -0.853 0.000 2.155 96 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.257 96 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.257 96 G C -0.101 174.683 174.900 -0.193 0.000 0.983 96 G CA 0.034 44.776 45.100 -0.596 0.000 0.676 96 G HN 0.853 nan 8.290 nan 0.000 0.528 97 C N 1.301 120.519 119.300 -0.137 0.000 2.351 97 C HA 0.885 5.345 4.460 -0.000 0.000 0.359 97 C C 0.643 175.653 174.990 0.034 0.000 1.193 97 C CA -0.462 58.510 59.018 -0.078 0.000 2.270 97 C CB 0.434 28.099 27.740 -0.125 0.000 2.369 97 C HN 0.632 nan 8.230 nan 0.000 0.553 98 W N 0.828 122.058 121.300 -0.116 0.000 2.975 98 W HA 0.804 5.464 4.660 -0.000 0.000 0.342 98 W C -1.262 175.192 176.519 -0.108 0.000 1.168 98 W CA -0.807 56.468 57.345 -0.116 0.000 1.141 98 W CB 1.247 30.623 29.460 -0.141 0.000 1.445 98 W HN 0.704 nan 8.180 nan 0.000 0.560 99 E N 0.698 120.987 120.200 0.148 0.000 2.304 99 E HA 0.491 4.841 4.350 -0.000 0.000 0.277 99 E C -0.852 175.820 176.600 0.120 0.000 0.898 99 E CA -0.564 55.812 56.400 -0.040 0.000 0.764 99 E CB 2.195 31.840 29.700 -0.092 0.000 1.216 99 E HN 0.743 nan 8.360 nan 0.000 0.419 100 G N 1.758 110.598 108.800 0.066 0.000 2.388 100 G HA2 0.578 4.538 3.960 -0.000 0.000 0.330 100 G HA3 0.578 4.538 3.960 -0.000 0.000 0.330 100 G C -0.828 173.949 174.900 -0.204 0.000 1.142 100 G CA -0.239 44.688 45.100 -0.287 0.000 0.908 100 G HN 0.359 nan 8.290 nan 0.000 0.473 101 T N 0.852 115.241 114.554 -0.274 0.000 2.886 101 T HA 0.384 4.734 4.350 -0.000 0.000 0.292 101 T C -0.099 174.582 174.700 -0.031 0.000 1.012 101 T CA -0.691 61.364 62.100 -0.075 0.000 0.982 101 T CB 1.864 70.712 68.868 -0.033 0.000 1.018 101 T HN 0.555 nan 8.240 nan 0.000 0.451 102 R N 3.350 123.899 120.500 0.081 0.000 2.248 102 R HA 0.400 4.740 4.340 -0.000 0.000 0.328 102 R C -0.938 175.394 176.300 0.054 0.000 1.067 102 R CA -0.344 55.828 56.100 0.120 0.000 0.924 102 R CB 0.046 30.433 30.300 0.146 0.000 1.013 102 R HN 0.557 nan 8.270 nan 0.000 0.454 103 L N 5.883 127.126 121.223 0.033 0.000 2.276 103 L HA 0.357 4.697 4.340 -0.000 0.000 0.286 103 L C -0.629 176.227 176.870 -0.022 0.000 1.024 103 L CA -0.687 54.143 54.840 -0.017 0.000 0.826 103 L CB 1.275 43.297 42.059 -0.061 0.000 1.211 103 L HN 0.784 nan 8.230 nan 0.000 0.422 104 D N 0.110 120.493 120.400 -0.029 0.000 2.636 104 D HA 0.201 4.841 4.640 -0.000 0.000 0.275 104 D C -0.146 176.119 176.300 -0.059 0.000 1.130 104 D CA -0.684 53.297 54.000 -0.033 0.000 1.031 104 D CB 0.902 41.701 40.800 -0.000 0.000 1.451 104 D HN 0.371 nan 8.370 nan 0.000 0.505 105 D N -0.711 119.655 120.400 -0.057 0.000 2.319 105 D HA 0.058 4.698 4.640 -0.000 0.000 0.230 105 D C 0.799 177.068 176.300 -0.052 0.000 1.094 105 D CA -0.042 53.915 54.000 -0.071 0.000 0.856 105 D CB 0.091 40.847 40.800 -0.073 0.000 0.915 105 D HN 0.167 nan 8.370 nan 0.000 0.517 106 V N 0.398 120.292 119.914 -0.034 0.000 2.635 106 V HA -0.070 4.050 4.120 -0.000 0.000 0.233 106 V C 2.488 178.572 176.094 -0.016 0.000 1.097 106 V CA 1.318 63.605 62.300 -0.023 0.000 1.134 106 V CB -0.303 31.514 31.823 -0.011 0.000 0.841 106 V HN 0.377 nan 8.190 nan 0.000 0.496 107 S N -0.087 115.609 115.700 -0.007 0.000 2.436 107 S HA -0.071 4.399 4.470 -0.000 0.000 0.228 107 S C 1.125 175.727 174.600 0.004 0.000 1.014 107 S CA 0.408 58.610 58.200 0.005 0.000 0.950 107 S CB -0.301 62.909 63.200 0.016 0.000 0.784 107 S HN 0.505 nan 8.310 nan 0.000 0.504 108 R N 1.092 121.580 120.500 -0.021 0.000 3.525 108 R HA -0.105 4.235 4.340 -0.000 0.000 0.276 108 R C -0.663 175.636 176.300 -0.001 0.000 1.116 108 R CA 0.425 56.499 56.100 -0.043 0.000 0.745 108 R CB -1.437 28.833 30.300 -0.050 0.000 1.185 108 R HN 0.491 nan 8.270 nan 0.000 0.454 109 R N 0.299 120.805 120.500 0.011 0.000 2.707 109 R HA 0.533 4.873 4.340 -0.000 0.000 0.270 109 R C 0.542 176.855 176.300 0.022 0.000 1.083 109 R CA 0.547 56.673 56.100 0.043 0.000 1.182 109 R CB 0.614 30.939 30.300 0.041 0.000 1.084 109 R HN 0.290 nan 8.270 nan 0.000 0.528 110 A N 0.761 123.609 122.820 0.047 0.000 2.413 110 A HA 0.622 4.942 4.320 -0.000 0.000 0.307 110 A C -0.971 176.572 177.584 -0.069 0.000 1.087 110 A CA -0.700 51.319 52.037 -0.029 0.000 0.750 110 A CB 1.865 20.865 19.000 0.000 0.000 1.296 110 A HN 0.350 nan 8.150 nan 0.000 0.423 111 V N 1.389 121.234 119.914 -0.114 0.000 2.540 111 V HA 0.387 4.507 4.120 -0.000 0.000 0.302 111 V C -1.236 174.839 176.094 -0.031 0.000 1.035 111 V CA -0.430 61.858 62.300 -0.020 0.000 0.873 111 V CB 1.493 33.333 31.823 0.027 0.000 0.992 111 V HN 0.824 nan 8.190 nan 0.000 0.428 112 Y N 6.757 127.072 120.300 0.024 0.000 2.328 112 Y HA 0.771 5.321 4.550 -0.000 0.000 0.337 112 Y C -0.546 175.509 175.900 0.259 0.000 1.008 112 Y CA -1.057 57.163 58.100 0.200 0.000 1.129 112 Y CB 1.431 40.174 38.460 0.471 0.000 1.185 112 Y HN 0.608 nan 8.280 nan 0.000 0.476 113 L N 4.196 125.127 121.223 -0.487 0.000 2.385 113 L HA 0.810 5.150 4.340 -0.000 0.000 0.273 113 L C -0.182 176.352 176.870 -0.560 0.000 0.990 113 L CA -0.921 53.694 54.840 -0.375 0.000 0.821 113 L CB 1.790 43.802 42.059 -0.077 0.000 1.279 113 L HN 0.622 nan 8.230 nan 0.000 0.412 114 S N 0.749 116.259 115.700 -0.317 0.000 2.661 114 S HA 0.419 4.889 4.470 -0.000 0.000 0.265 114 S C 0.027 174.646 174.600 0.032 0.000 1.225 114 S CA -0.664 57.480 58.200 -0.093 0.000 0.986 114 S CB 0.461 63.733 63.200 0.120 0.000 1.008 114 S HN 0.701 nan 8.310 nan 0.000 0.565 115 E N 0.240 120.500 120.200 0.099 0.000 2.413 115 E HA 0.435 4.784 4.350 -0.000 0.000 0.263 115 E C 1.272 177.952 176.600 0.133 0.000 1.015 115 E CA 1.162 57.635 56.400 0.121 0.000 0.916 115 E CB -0.276 29.497 29.700 0.122 0.000 0.947 115 E HN 1.075 nan 8.360 nan 0.000 0.440 116 G N 2.029 110.925 108.800 0.160 0.000 2.176 116 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.253 116 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.253 116 G C 0.099 175.068 174.900 0.115 0.000 0.979 116 G CA -0.164 45.026 45.100 0.149 0.000 0.641 116 G HN 0.372 nan 8.290 nan 0.000 0.530 117 I N 1.994 122.644 120.570 0.134 0.000 2.365 117 I HA 0.534 4.704 4.170 -0.000 0.000 0.291 117 I C 1.263 177.491 176.117 0.187 0.000 1.004 117 I CA -0.278 61.096 61.300 0.123 0.000 1.311 117 I CB 0.664 38.724 38.000 0.100 0.000 1.401 117 I HN 0.140 nan 8.210 nan 0.000 0.491 118 G N 5.147 114.051 108.800 0.174 0.000 2.476 118 G HA2 0.308 4.268 3.960 -0.000 0.000 0.286 118 G HA3 0.308 4.268 3.960 -0.000 0.000 0.286 118 G C -0.793 174.281 174.900 0.290 0.000 1.177 118 G CA -0.166 45.093 45.100 0.265 0.000 0.870 118 G HN 0.751 nan 8.290 nan 0.000 0.528 119 H N -0.330 118.865 119.070 0.208 0.000 2.806 119 H HA 0.639 5.195 4.556 -0.000 0.000 0.367 119 H C -0.409 175.020 175.328 0.169 0.000 1.136 119 H CA -0.266 55.897 56.048 0.192 0.000 1.178 119 H CB 2.079 31.977 29.762 0.225 0.000 1.718 119 H HN 0.849 nan 8.280 nan 0.000 0.540 120 G N 2.493 111.032 108.800 -0.435 0.000 2.682 120 G HA2 0.531 4.491 3.960 -0.000 0.000 0.290 120 G HA3 0.531 4.491 3.960 -0.000 0.000 0.290 120 G C -1.959 172.884 174.900 -0.095 0.000 1.425 120 G CA -0.615 44.322 45.100 -0.273 0.000 0.807 120 G HN 0.562 nan 8.290 nan 0.000 0.482 121 F N -2.156 117.710 119.950 -0.140 0.000 2.741 121 F HA 0.735 5.262 4.527 -0.000 0.000 0.311 121 F C -1.238 174.550 175.800 -0.020 0.000 1.149 121 F CA -1.734 56.297 58.000 0.052 0.000 0.930 121 F CB 1.113 40.110 39.000 -0.005 0.000 1.312 121 F HN 0.708 nan 8.300 nan 0.000 0.450 122 C N 2.809 122.296 119.300 0.311 0.000 2.396 122 C HA 0.881 5.341 4.460 -0.000 0.000 0.321 122 C C 0.232 175.401 174.990 0.298 0.000 1.233 122 C CA -0.031 59.053 59.018 0.110 0.000 1.440 122 C CB -0.023 27.888 27.740 0.285 0.000 2.110 122 C HN 1.218 nan 8.230 nan 0.000 0.473 123 A N 6.023 128.969 122.820 0.209 0.000 2.492 123 A HA 0.424 4.744 4.320 -0.000 0.000 0.254 123 A C 0.709 178.371 177.584 0.129 0.000 1.091 123 A CA 0.012 52.171 52.037 0.204 0.000 0.768 123 A CB 0.072 19.166 19.000 0.158 0.000 1.028 123 A HN 0.914 nan 8.150 nan 0.000 0.498 124 I N 1.951 122.598 120.570 0.130 0.000 2.628 124 I HA -0.054 4.116 4.170 -0.000 0.000 0.255 124 I C 1.493 177.644 176.117 0.057 0.000 1.119 124 I CA 0.831 62.185 61.300 0.090 0.000 1.448 124 I CB -0.145 37.917 38.000 0.103 0.000 1.133 124 I HN 0.734 nan 8.210 nan 0.000 0.438 125 S N 0.491 116.224 115.700 0.055 0.000 2.624 125 S HA 0.074 4.544 4.470 -0.000 0.000 0.263 125 S C 0.710 175.328 174.600 0.030 0.000 1.287 125 S CA -0.652 57.568 58.200 0.034 0.000 0.990 125 S CB 0.942 64.157 63.200 0.025 0.000 0.950 125 S HN 0.105 nan 8.310 nan 0.000 0.561 126 D N 0.932 121.343 120.400 0.019 0.000 2.133 126 D HA -0.028 4.612 4.640 -0.000 0.000 0.195 126 D C 0.426 176.737 176.300 0.019 0.000 0.997 126 D CA 1.495 55.504 54.000 0.014 0.000 0.840 126 D CB 0.022 40.827 40.800 0.008 0.000 0.947 126 D HN 0.715 nan 8.370 nan 0.000 0.452 127 E N -1.160 119.053 120.200 0.021 0.000 2.367 127 E HA 0.700 5.050 4.350 -0.000 0.000 0.273 127 E C -1.184 175.434 176.600 0.030 0.000 0.903 127 E CA -0.844 55.573 56.400 0.028 0.000 0.764 127 E CB 2.877 32.589 29.700 0.019 0.000 1.252 127 E HN -0.020 nan 8.360 nan 0.000 0.446 128 A N 1.082 123.929 122.820 0.044 0.000 2.486 128 A HA 0.645 4.965 4.320 -0.000 0.000 0.300 128 A C -1.007 176.577 177.584 0.001 0.000 1.048 128 A CA -0.629 51.421 52.037 0.022 0.000 0.696 128 A CB 1.926 20.955 19.000 0.049 0.000 1.278 128 A HN 0.400 nan 8.150 nan 0.000 0.405 129 T N 2.878 117.400 114.554 -0.053 0.000 2.786 129 T HA 0.555 4.905 4.350 -0.000 0.000 0.283 129 T C -0.422 174.174 174.700 -0.172 0.000 0.992 129 T CA -0.154 61.901 62.100 -0.075 0.000 0.954 129 T CB 0.411 69.243 68.868 -0.059 0.000 0.934 129 T HN 0.465 nan 8.240 nan 0.000 0.440 130 L N 2.184 123.266 121.223 -0.236 0.000 2.322 130 L HA 0.628 4.968 4.340 -0.000 0.000 0.279 130 L C 0.048 176.712 176.870 -0.344 0.000 1.036 130 L CA -0.919 53.656 54.840 -0.441 0.000 0.807 130 L CB 1.470 43.050 42.059 -0.797 0.000 1.226 130 L HN 0.667 nan 8.230 nan 0.000 0.433 131 C N 3.028 122.095 119.300 -0.388 0.000 2.379 131 C HA 0.673 5.133 4.460 -0.000 0.000 0.323 131 C C -0.851 174.060 174.990 -0.131 0.000 1.262 131 C CA -0.484 58.444 59.018 -0.149 0.000 1.581 131 C CB 0.235 27.895 27.740 -0.133 0.000 2.221 131 C HN 0.606 nan 8.230 nan 0.000 0.497 132 Y N 5.322 125.678 120.300 0.093 0.000 2.391 132 Y HA 0.659 5.209 4.550 -0.000 0.000 0.341 132 Y C -0.094 175.893 175.900 0.145 0.000 0.965 132 Y CA -1.018 57.151 58.100 0.117 0.000 1.067 132 Y CB 0.992 39.481 38.460 0.048 0.000 1.199 132 Y HN 0.464 nan 8.280 nan 0.000 0.450 133 L N 2.785 124.197 121.223 0.316 0.000 2.296 133 L HA 0.685 5.025 4.340 -0.000 0.000 0.286 133 L C -0.013 176.933 176.870 0.126 0.000 1.023 133 L CA -0.642 54.279 54.840 0.136 0.000 0.812 133 L CB 1.822 43.850 42.059 -0.052 0.000 1.223 133 L HN 0.624 nan 8.230 nan 0.000 0.421 134 S N 0.244 115.988 115.700 0.072 0.000 2.536 134 S HA 0.332 4.802 4.470 -0.000 0.000 0.298 134 S C 0.775 175.397 174.600 0.037 0.000 1.083 134 S CA -0.291 57.955 58.200 0.077 0.000 0.995 134 S CB 1.854 65.095 63.200 0.068 0.000 1.058 134 S HN 0.700 nan 8.310 nan 0.000 0.488 135 S N 2.595 118.332 115.700 0.062 0.000 2.562 135 S HA 0.343 4.813 4.470 -0.000 0.000 0.221 135 S C 0.780 175.403 174.600 0.037 0.000 0.975 135 S CA 0.174 58.402 58.200 0.047 0.000 0.918 135 S CB -0.300 62.957 63.200 0.094 0.000 0.772 135 S HN 1.013 nan 8.310 nan 0.000 0.531 136 G N 0.816 109.639 108.800 0.039 0.000 2.619 136 G HA2 0.546 4.506 3.960 -0.000 0.000 0.296 136 G HA3 0.546 4.506 3.960 -0.000 0.000 0.296 136 G C -0.622 174.295 174.900 0.027 0.000 1.334 136 G CA -0.430 44.686 45.100 0.026 0.000 0.934 136 G HN 0.310 nan 8.290 nan 0.000 0.476 137 T N -1.751 112.814 114.554 0.018 0.000 2.882 137 T HA 0.424 4.774 4.350 -0.000 0.000 0.287 137 T C 0.018 174.747 174.700 0.047 0.000 1.014 137 T CA -0.502 61.621 62.100 0.037 0.000 1.049 137 T CB 1.268 70.151 68.868 0.026 0.000 1.001 137 T HN 0.516 nan 8.240 nan 0.000 0.525 138 Y N 1.650 121.922 120.300 -0.046 0.000 2.721 138 Y HA 0.289 4.839 4.550 -0.000 0.000 0.329 138 Y C -0.066 175.796 175.900 -0.063 0.000 1.211 138 Y CA -0.076 57.986 58.100 -0.064 0.000 1.512 138 Y CB 0.199 38.618 38.460 -0.069 0.000 1.249 138 Y HN 0.783 nan 8.280 nan 0.000 0.549 139 D N 8.767 128.722 120.400 -0.741 0.000 2.686 139 D HA 0.272 4.912 4.640 -0.000 0.000 0.249 139 D C -2.188 173.565 176.300 -0.911 0.000 1.260 139 D CA -2.331 51.264 54.000 -0.675 0.000 0.910 139 D CB 2.069 42.675 40.800 -0.322 0.000 1.323 139 D HN 0.327 nan 8.370 nan 0.000 0.561 140 P HA -0.054 nan 4.420 nan 0.000 0.222 140 P C 0.981 178.080 177.300 -0.335 0.000 1.147 140 P CA 0.511 63.278 63.100 -0.555 0.000 0.790 140 P CB 0.294 31.851 31.700 -0.238 0.000 0.780 141 A N 0.198 122.854 122.820 -0.273 0.000 2.066 141 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 141 A C 2.032 179.509 177.584 -0.178 0.000 1.157 141 A CA 2.003 53.952 52.037 -0.146 0.000 0.670 141 A CB -1.319 17.625 19.000 -0.093 0.000 0.804 141 A HN 0.388 nan 8.150 nan 0.000 0.453 142 T N -3.543 110.807 114.554 -0.341 0.000 3.010 142 T HA 0.231 4.581 4.350 -0.000 0.000 0.257 142 T C 0.378 174.659 174.700 -0.698 0.000 1.020 142 T CA 0.095 61.983 62.100 -0.353 0.000 0.938 142 T CB -0.019 68.745 68.868 -0.174 0.000 1.049 142 T HN 0.411 nan 8.240 nan 0.000 0.522 143 E N 0.940 120.672 120.200 -0.780 0.000 2.167 143 E HA 0.394 4.744 4.350 -0.000 0.000 0.284 143 E C -0.902 175.132 176.600 -0.943 0.000 1.016 143 E CA -0.476 55.516 56.400 -0.680 0.000 0.817 143 E CB 0.508 30.028 29.700 -0.301 0.000 1.080 143 E HN 0.617 nan 8.360 nan 0.000 0.397 144 H N 1.136 119.861 119.070 -0.574 0.000 2.949 144 H HA 0.791 5.347 4.556 -0.000 0.000 0.310 144 H C -0.161 174.875 175.328 -0.487 0.000 1.405 144 H CA -0.946 54.761 56.048 -0.568 0.000 1.253 144 H CB 2.156 31.535 29.762 -0.638 0.000 1.932 144 H HN 0.583 nan 8.280 nan 0.000 0.602 145 G N -0.432 108.407 108.800 0.065 0.000 2.660 145 G HA2 0.492 4.452 3.960 -0.000 0.000 0.290 145 G HA3 0.492 4.452 3.960 -0.000 0.000 0.290 145 G C -1.417 173.734 174.900 0.419 0.000 1.432 145 G CA -0.284 45.029 45.100 0.355 0.000 0.807 145 G HN 0.665 nan 8.290 nan 0.000 0.485 146 V N -2.333 117.812 119.914 0.385 0.000 3.046 146 V HA 0.673 4.793 4.120 -0.000 0.000 0.316 146 V C -0.038 176.183 176.094 0.211 0.000 1.104 146 V CA -1.220 61.243 62.300 0.271 0.000 1.006 146 V CB 1.760 33.719 31.823 0.227 0.000 1.058 146 V HN 0.922 nan 8.190 nan 0.000 0.440 147 H N 4.245 123.383 119.070 0.113 0.000 2.929 147 H HA 0.256 4.812 4.556 0.000 0.000 0.317 147 H C -1.786 173.590 175.328 0.079 0.000 1.031 147 H CA -0.951 55.144 56.048 0.078 0.000 1.466 147 H CB 2.043 31.840 29.762 0.058 0.000 1.482 147 H HN 0.579 nan 8.280 nan 0.000 0.561 148 P HA -0.064 nan 4.420 nan 0.000 0.230 148 P C 0.922 178.469 177.300 0.413 0.000 1.158 148 P CA 0.752 63.975 63.100 0.205 0.000 0.769 148 P CB 0.355 32.009 31.700 -0.075 0.000 0.807 149 L N -0.339 121.193 121.223 0.516 0.000 2.791 149 L HA 0.232 4.572 4.340 -0.000 0.000 0.239 149 L C 0.616 177.577 176.870 0.151 0.000 1.203 149 L CA -0.562 54.479 54.840 0.334 0.000 1.002 149 L CB -0.888 41.330 42.059 0.265 0.000 1.295 149 L HN -0.089 nan 8.230 nan 0.000 0.504 150 D N 1.929 122.427 120.400 0.163 0.000 2.571 150 D HA -0.052 4.588 4.640 -0.000 0.000 0.231 150 D C -1.088 175.228 176.300 0.027 0.000 1.133 150 D CA -0.762 53.275 54.000 0.062 0.000 0.862 150 D CB 1.114 41.963 40.800 0.082 0.000 1.179 150 D HN -0.006 nan 8.370 nan 0.000 0.474 151 P HA -0.079 nan 4.420 nan 0.000 0.227 151 P C 0.602 177.917 177.300 0.025 0.000 1.161 151 P CA 0.898 64.006 63.100 0.012 0.000 0.788 151 P CB 0.265 31.966 31.700 0.002 0.000 0.822 152 E N 0.042 120.258 120.200 0.026 0.000 2.072 152 E HA -0.065 4.285 4.350 -0.000 0.000 0.191 152 E C 2.192 178.822 176.600 0.050 0.000 0.985 152 E CA 0.877 57.296 56.400 0.031 0.000 0.801 152 E CB -0.404 29.308 29.700 0.021 0.000 0.750 152 E HN 0.256 nan 8.360 nan 0.000 0.452 153 L N 0.167 121.415 121.223 0.043 0.000 2.044 153 L HA 0.018 4.358 4.340 -0.000 0.000 0.205 153 L C 1.344 178.269 176.870 0.092 0.000 1.075 153 L CA 0.462 55.351 54.840 0.082 0.000 0.747 153 L CB -0.475 41.559 42.059 -0.043 0.000 0.903 153 L HN 0.083 nan 8.230 nan 0.000 0.435 154 A N 0.749 123.569 122.820 0.000 0.000 2.560 154 A HA -0.215 4.105 4.320 -0.000 0.000 0.299 154 A C 0.281 177.802 177.584 -0.104 0.000 1.484 154 A CA 0.261 52.297 52.037 -0.001 0.000 0.749 154 A CB -2.527 16.514 19.000 0.069 0.000 1.072 154 A HN 0.356 nan 8.150 nan 0.000 0.426 155 I N 0.658 120.925 120.570 -0.505 0.000 2.648 155 I HA 0.029 4.198 4.170 -0.000 0.000 0.284 155 I C 0.420 176.047 176.117 -0.816 0.000 1.153 155 I CA 0.151 60.709 61.300 -1.237 0.000 1.426 155 I CB 0.473 37.338 38.000 -1.892 0.000 1.381 155 I HN 0.307 nan 8.210 nan 0.000 0.571 156 D N 6.810 126.871 120.400 -0.564 0.000 2.713 156 D HA 0.062 4.701 4.640 -0.000 0.000 0.229 156 D C -0.572 175.515 176.300 -0.356 0.000 1.136 156 D CA -0.034 53.824 54.000 -0.237 0.000 1.010 156 D CB -0.043 40.777 40.800 0.034 0.000 1.084 156 D HN 0.328 nan 8.370 nan 0.000 0.495 157 W N 2.265 123.461 121.300 -0.173 0.000 2.264 157 W HA 0.111 4.771 4.660 -0.000 0.000 0.331 157 W C -1.233 175.154 176.519 -0.221 0.000 1.364 157 W CA -1.559 55.682 57.345 -0.172 0.000 1.253 157 W CB 0.275 29.668 29.460 -0.110 0.000 1.215 157 W HN 0.159 nan 8.180 nan 0.000 0.561 158 P HA 0.040 nan 4.420 nan 0.000 0.218 158 P C -0.353 176.944 177.300 -0.004 0.000 1.793 158 P CA 0.231 63.269 63.100 -0.102 0.000 0.941 158 P CB 0.479 32.055 31.700 -0.207 0.000 1.919 159 T N -1.625 112.946 114.554 0.029 0.000 2.942 159 T HA 0.506 4.856 4.350 -0.000 0.000 0.327 159 T C 1.116 175.825 174.700 0.015 0.000 1.360 159 T CA -0.107 62.000 62.100 0.011 0.000 1.055 159 T CB 1.085 69.949 68.868 -0.007 0.000 1.261 159 T HN -0.004 nan 8.240 nan 0.000 0.485 160 G N 1.298 110.098 108.800 0.001 0.000 2.453 160 G HA2 0.382 4.342 3.960 -0.000 0.000 0.215 160 G HA3 0.382 4.342 3.960 -0.000 0.000 0.215 160 G C 0.795 175.693 174.900 -0.004 0.000 1.147 160 G CA 0.933 46.035 45.100 0.002 0.000 0.802 160 G HN 1.185 nan 8.290 nan 0.000 0.535 161 T N 2.291 116.835 114.554 -0.017 0.000 3.331 161 T HA 0.627 4.977 4.350 -0.000 0.000 0.381 161 T C -2.601 172.064 174.700 -0.059 0.000 1.656 161 T CA -1.622 60.460 62.100 -0.030 0.000 1.453 161 T CB 0.596 69.447 68.868 -0.027 0.000 1.066 161 T HN -0.061 nan 8.240 nan 0.000 0.655 162 P HA 0.393 nan 4.420 nan 0.000 0.263 162 P C -0.015 177.192 177.300 -0.156 0.000 1.195 162 P CA -0.174 62.829 63.100 -0.163 0.000 0.762 162 P CB 0.305 31.873 31.700 -0.220 0.000 0.799 163 L N 5.084 126.202 121.223 -0.175 0.000 2.259 163 L HA 0.406 4.746 4.340 -0.000 0.000 0.288 163 L C -0.065 176.685 176.870 -0.199 0.000 1.051 163 L CA -0.751 54.000 54.840 -0.149 0.000 0.824 163 L CB -0.147 41.841 42.059 -0.118 0.000 1.206 163 L HN 0.227 nan 8.230 nan 0.000 0.429 164 L N 3.170 124.288 121.223 -0.175 0.000 2.325 164 L HA 0.722 5.062 4.340 -0.000 0.000 0.278 164 L C 1.117 177.906 176.870 -0.135 0.000 1.023 164 L CA -0.381 54.342 54.840 -0.195 0.000 0.811 164 L CB 1.917 43.858 42.059 -0.196 0.000 1.249 164 L HN 0.874 nan 8.230 nan 0.000 0.431 165 S N 2.647 118.270 115.700 -0.129 0.000 2.600 165 S HA 0.324 4.794 4.470 -0.000 0.000 0.265 165 S C -1.891 172.668 174.600 -0.070 0.000 1.325 165 S CA -0.818 57.332 58.200 -0.083 0.000 1.002 165 S CB 0.513 63.675 63.200 -0.065 0.000 0.921 165 S HN 0.526 nan 8.310 nan 0.000 0.554 166 P HA -0.154 nan 4.420 nan 0.000 0.216 166 P C 1.723 179.005 177.300 -0.031 0.000 1.153 166 P CA 1.197 64.277 63.100 -0.032 0.000 0.858 166 P CB -0.049 31.638 31.700 -0.022 0.000 0.789 167 R N 0.258 120.739 120.500 -0.031 0.000 2.094 167 R HA -0.183 4.157 4.340 -0.000 0.000 0.239 167 R C 1.415 177.698 176.300 -0.029 0.000 1.137 167 R CA 2.228 58.314 56.100 -0.024 0.000 0.943 167 R CB -0.845 29.436 30.300 -0.031 0.000 0.850 167 R HN 0.092 nan 8.270 nan 0.000 0.433 168 D N 0.176 120.541 120.400 -0.057 0.000 2.234 168 D HA -0.100 4.540 4.640 -0.000 0.000 0.205 168 D C 1.997 178.108 176.300 -0.315 0.000 0.962 168 D CA 0.862 54.779 54.000 -0.139 0.000 0.855 168 D CB -0.132 40.566 40.800 -0.170 0.000 0.951 168 D HN 0.432 nan 8.370 nan 0.000 0.500 169 Q N 0.209 119.893 119.800 -0.192 0.000 2.170 169 Q HA -0.111 4.228 4.340 -0.000 0.000 0.203 169 Q C 0.726 176.759 176.000 0.055 0.000 0.976 169 Q CA 0.933 56.680 55.803 -0.093 0.000 0.858 169 Q CB 0.179 28.909 28.738 -0.013 0.000 0.907 169 Q HN 0.207 nan 8.270 nan 0.000 0.433 170 D N -0.233 120.183 120.400 0.028 0.000 2.339 170 D HA 0.141 4.781 4.640 -0.000 0.000 0.217 170 D C -0.126 176.235 176.300 0.102 0.000 1.050 170 D CA 0.075 54.120 54.000 0.075 0.000 0.856 170 D CB 0.152 40.975 40.800 0.039 0.000 0.922 170 D HN 0.141 nan 8.370 nan 0.000 0.518 171 A N 0.612 123.490 122.820 0.097 0.000 2.386 171 A HA 0.299 4.619 4.320 -0.000 0.000 0.248 171 A C 0.479 178.181 177.584 0.198 0.000 1.082 171 A CA -0.344 51.767 52.037 0.124 0.000 0.789 171 A CB 0.289 19.345 19.000 0.093 0.000 1.025 171 A HN 0.174 nan 8.150 nan 0.000 0.490 172 L N 1.649 122.968 121.223 0.161 0.000 2.483 172 L HA 0.068 4.408 4.340 -0.000 0.000 0.276 172 L C 0.344 177.315 176.870 0.168 0.000 1.213 172 L CA -0.134 54.792 54.840 0.143 0.000 0.843 172 L CB 0.090 42.222 42.059 0.122 0.000 1.107 172 L HN 0.578 nan 8.230 nan 0.000 0.487 173 L N 2.471 123.766 121.223 0.119 0.000 2.499 173 L HA -0.133 4.207 4.340 -0.000 0.000 0.281 173 L C 1.412 178.346 176.870 0.106 0.000 1.234 173 L CA -0.255 54.643 54.840 0.097 0.000 0.839 173 L CB 0.193 42.279 42.059 0.045 0.000 1.104 173 L HN 0.591 nan 8.230 nan 0.000 0.500 174 L N 3.294 124.575 121.223 0.096 0.000 2.013 174 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 174 L C 2.425 179.362 176.870 0.112 0.000 1.073 174 L CA 2.452 57.348 54.840 0.094 0.000 0.753 174 L CB -0.574 41.514 42.059 0.048 0.000 0.890 174 L HN 0.810 nan 8.230 nan 0.000 0.432 175 A N -1.187 121.690 122.820 0.095 0.000 1.969 175 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 175 A C 2.125 179.754 177.584 0.074 0.000 1.169 175 A CA 1.613 53.705 52.037 0.092 0.000 0.635 175 A CB -0.569 18.472 19.000 0.070 0.000 0.810 175 A HN 0.639 nan 8.150 nan 0.000 0.445 176 E N -0.123 120.119 120.200 0.069 0.000 2.072 176 E HA -0.078 4.272 4.350 -0.000 0.000 0.191 176 E C 2.321 178.963 176.600 0.069 0.000 0.985 176 E CA 0.922 57.358 56.400 0.061 0.000 0.801 176 E CB -0.280 29.455 29.700 0.058 0.000 0.750 176 E HN 0.613 nan 8.360 nan 0.000 0.452 177 A N 1.530 124.406 122.820 0.092 0.000 1.902 177 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 177 A C 2.113 179.748 177.584 0.086 0.000 1.181 177 A CA 1.508 53.607 52.037 0.104 0.000 0.623 177 A CB -0.442 18.647 19.000 0.149 0.000 0.818 177 A HN 0.069 nan 8.150 nan 0.000 0.443 178 R N -0.531 120.023 120.500 0.090 0.000 2.081 178 R HA -0.200 4.140 4.340 -0.000 0.000 0.235 178 R C 1.791 178.113 176.300 0.037 0.000 1.131 178 R CA 1.925 58.064 56.100 0.065 0.000 0.960 178 R CB -0.365 29.985 30.300 0.083 0.000 0.856 178 R HN 0.527 nan 8.270 nan 0.000 0.436 179 D N -0.500 119.924 120.400 0.041 0.000 2.219 179 D HA -0.057 4.583 4.640 -0.000 0.000 0.205 179 D C 1.093 177.407 176.300 0.022 0.000 0.970 179 D CA 1.161 55.177 54.000 0.027 0.000 0.851 179 D CB 0.142 40.960 40.800 0.029 0.000 0.943 179 D HN 0.371 nan 8.370 nan 0.000 0.488 180 A N -0.926 121.910 122.820 0.028 0.000 2.307 180 A HA 0.498 4.818 4.320 -0.000 0.000 0.218 180 A C 1.631 179.226 177.584 0.019 0.000 1.228 180 A CA 0.635 52.685 52.037 0.021 0.000 0.857 180 A CB -0.442 18.570 19.000 0.021 0.000 0.897 180 A HN 0.333 nan 8.150 nan 0.000 0.495 181 G N -0.734 108.080 108.800 0.024 0.000 2.176 181 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.252 181 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.252 181 G C 0.554 175.478 174.900 0.040 0.000 1.024 181 G CA 0.527 45.642 45.100 0.024 0.000 0.755 181 G HN 0.506 nan 8.290 nan 0.000 0.507 182 L N -0.924 120.334 121.223 0.058 0.000 2.585 182 L HA 0.382 4.722 4.340 -0.000 0.000 0.226 182 L C 1.496 178.472 176.870 0.177 0.000 1.113 182 L CA 0.044 54.938 54.840 0.090 0.000 0.876 182 L CB -0.006 42.097 42.059 0.074 0.000 1.072 182 L HN 0.221 nan 8.230 nan 0.000 0.468 183 L N 0.273 121.558 121.223 0.104 0.000 2.379 183 L HA 0.378 4.718 4.340 -0.000 0.000 0.269 183 L C -2.022 174.885 176.870 0.061 0.000 1.084 183 L CA -2.040 52.823 54.840 0.038 0.000 0.802 183 L CB 0.531 42.596 42.059 0.010 0.000 1.175 183 L HN -0.205 nan 8.230 nan 0.000 0.448 184 P HA 0.067 nan 4.420 nan 0.000 0.269 184 P C -0.631 176.712 177.300 0.071 0.000 1.215 184 P CA -0.297 62.854 63.100 0.086 0.000 0.780 184 P CB 0.471 32.225 31.700 0.090 0.000 0.898 185 T N -0.901 113.699 114.554 0.077 0.000 2.867 185 T HA 0.208 4.558 4.350 -0.000 0.000 0.282 185 T C 0.702 175.480 174.700 0.128 0.000 1.000 185 T CA -0.426 61.721 62.100 0.079 0.000 1.042 185 T CB 0.479 69.377 68.868 0.049 0.000 0.973 185 T HN 0.307 nan 8.240 nan 0.000 0.465 186 Y N 3.574 123.884 120.300 0.017 0.000 2.165 186 Y HA -0.027 4.523 4.550 -0.000 0.000 0.286 186 Y C 2.532 178.451 175.900 0.031 0.000 1.155 186 Y CA 2.010 60.129 58.100 0.032 0.000 1.164 186 Y CB -0.967 37.509 38.460 0.028 0.000 0.978 186 Y HN 0.874 nan 8.280 nan 0.000 0.513 187 A N -0.813 121.982 122.820 -0.042 0.000 1.908 187 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 187 A C 2.266 179.788 177.584 -0.103 0.000 1.181 187 A CA 2.415 54.377 52.037 -0.126 0.000 0.627 187 A CB -1.342 17.642 19.000 -0.028 0.000 0.818 187 A HN 0.510 nan 8.150 nan 0.000 0.445 188 T N -0.909 113.624 114.554 -0.034 0.000 2.777 188 T HA -0.158 4.192 4.350 -0.000 0.000 0.266 188 T C 1.898 176.591 174.700 -0.011 0.000 1.040 188 T CA 1.542 63.637 62.100 -0.008 0.000 1.141 188 T CB -0.604 68.280 68.868 0.027 0.000 0.868 188 T HN 0.596 nan 8.240 nan 0.000 0.444 189 C N 1.221 120.514 119.300 -0.012 0.000 2.440 189 C HA 0.063 4.523 4.460 -0.000 0.000 0.278 189 C C 1.819 176.785 174.990 -0.041 0.000 1.295 189 C CA -0.222 58.802 59.018 0.011 0.000 1.738 189 C CB -0.964 26.816 27.740 0.066 0.000 1.987 189 C HN 0.589 nan 8.230 nan 0.000 0.492 190 Q N 0.000 119.701 119.800 -0.166 0.000 2.315 190 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 190 Q CA 0.000 55.693 55.803 -0.183 0.000 1.022 190 Q CB 0.000 28.531 28.738 -0.344 0.000 1.108 190 Q HN 0.000 nan 8.270 nan 0.000 0.481