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 1aqw_1_B DATA FIRST_RESID 1 DATA SEQUENCE PPYTVVYFPV RGRCAALRML LADQGQSWKE EVVTVETWQE GSLKASCLYG DATA SEQUENCE QLPKFQDGDL TLYQSNTILR HLGRTLGLYG KDQQEAALVD MVNDGVEDLR DATA SEQUENCE CKYISLIYTN YEAGKDDYVK ALPGQLKPFE TLLSQNQGGK TFIVGDQISF DATA SEQUENCE ADYNLLDLLL IHEVLAPGCL DAFPLLSAYV GRLSARPKLK AFLASPEYVN DATA SEQUENCE LPINGNGKQ 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.250 177.300 -0.083 0.000 1.155 1 P CA 0.000 63.092 63.100 -0.013 0.000 0.800 1 P CB 0.000 31.703 31.700 0.005 0.000 0.726 2 P HA 0.048 nan 4.420 nan 0.000 0.240 2 P C -0.313 176.738 177.300 -0.415 0.000 1.190 2 P CA 0.634 63.515 63.100 -0.364 0.000 0.781 2 P CB 0.489 31.860 31.700 -0.550 0.000 0.931 3 Y N -0.113 120.145 120.300 -0.070 0.000 2.420 3 Y HA 0.536 5.031 4.550 -0.092 0.000 0.334 3 Y C 0.629 176.426 175.900 -0.171 0.000 1.094 3 Y CA -0.619 57.334 58.100 -0.246 0.000 1.126 3 Y CB 1.471 39.864 38.460 -0.110 0.000 1.217 3 Y HN -0.338 nan 8.280 nan 0.000 0.462 4 T N 2.370 116.798 114.554 -0.210 0.000 2.881 4 T HA 0.531 4.825 4.350 -0.094 0.000 0.290 4 T C -1.158 173.515 174.700 -0.045 0.000 1.000 4 T CA -0.697 61.373 62.100 -0.051 0.000 0.978 4 T CB 1.232 70.060 68.868 -0.067 0.000 0.997 4 T HN 0.305 nan 8.240 nan 0.000 0.443 5 V N 4.455 124.469 119.914 0.167 0.000 2.384 5 V HA 0.305 4.368 4.120 -0.094 0.000 0.287 5 V C 0.359 176.543 176.094 0.150 0.000 1.020 5 V CA -0.727 61.695 62.300 0.203 0.000 0.850 5 V CB 0.610 32.568 31.823 0.225 0.000 0.987 5 V HN 0.140 nan 8.190 nan 0.000 0.436 6 V N 7.163 127.138 119.914 0.102 0.000 2.328 6 V HA 0.523 4.587 4.120 -0.094 0.000 0.278 6 V C -0.551 175.588 176.094 0.075 0.000 1.021 6 V CA -0.480 61.859 62.300 0.064 0.000 0.838 6 V CB -0.030 31.813 31.823 0.033 0.000 0.999 6 V HN 0.209 nan 8.190 nan 0.000 0.447 7 Y N 4.531 124.726 120.300 -0.175 0.000 2.764 7 Y HA 0.648 5.142 4.550 -0.093 0.000 0.331 7 Y C -0.962 174.715 175.900 -0.371 0.000 1.280 7 Y CA -1.993 55.910 58.100 -0.329 0.000 1.065 7 Y CB 1.507 39.902 38.460 -0.108 0.000 1.319 7 Y HN 0.445 nan 8.280 nan 0.000 0.453 8 F N 2.799 122.323 119.950 -0.709 0.000 2.378 8 F HA 0.330 4.800 4.527 -0.095 0.000 0.319 8 F C -1.582 174.033 175.800 -0.307 0.000 1.155 8 F CA -2.557 55.119 58.000 -0.540 0.000 1.157 8 F CB -0.395 38.179 39.000 -0.710 0.000 1.252 8 F HN -0.112 nan 8.300 nan 0.000 0.550 9 P HA 0.014 nan 4.420 nan 0.000 0.235 9 P C -0.867 176.456 177.300 0.038 0.000 1.765 9 P CA 0.060 63.190 63.100 0.050 0.000 1.034 9 P CB -0.801 30.923 31.700 0.040 0.000 1.984 10 V N 1.265 121.223 119.914 0.073 0.000 3.188 10 V HA 0.431 4.495 4.120 -0.094 0.000 0.305 10 V C 1.638 177.875 176.094 0.239 0.000 1.232 10 V CA -1.351 61.005 62.300 0.094 0.000 1.043 10 V CB 2.134 33.988 31.823 0.053 0.000 1.068 10 V HN -0.161 nan 8.190 nan 0.000 0.439 11 R N 1.325 121.924 120.500 0.165 0.000 2.056 11 R HA 0.199 4.483 4.340 -0.094 0.000 0.227 11 R C 1.312 177.784 176.300 0.286 0.000 1.149 11 R CA 1.000 57.206 56.100 0.178 0.000 0.937 11 R CB -0.475 29.848 30.300 0.038 0.000 0.835 11 R HN 0.966 nan 8.270 nan 0.000 0.430 12 G N 1.059 110.020 108.800 0.268 0.000 2.684 12 G HA2 -0.430 3.474 3.960 -0.094 0.000 0.342 12 G HA3 -0.430 3.474 3.960 -0.094 0.000 0.342 12 G C 0.422 175.439 174.900 0.195 0.000 1.316 12 G CA 0.035 45.323 45.100 0.314 0.000 0.994 12 G HN -0.031 nan 8.290 nan 0.000 0.541 13 R N -0.309 120.283 120.500 0.153 0.000 2.319 13 R HA 0.144 4.427 4.340 -0.094 0.000 0.204 13 R C 1.346 177.495 176.300 -0.252 0.000 0.954 13 R CA -0.382 55.693 56.100 -0.041 0.000 1.066 13 R CB 0.030 30.323 30.300 -0.011 0.000 0.991 13 R HN 0.177 nan 8.270 nan 0.000 0.486 14 C N -1.098 118.008 119.300 -0.323 0.000 3.228 14 C HA 0.301 4.705 4.460 -0.094 0.000 0.290 14 C C 2.385 177.305 174.990 -0.116 0.000 1.301 14 C CA -0.178 58.635 59.018 -0.343 0.000 1.703 14 C CB 0.206 27.640 27.740 -0.509 0.000 2.141 14 C HN 0.553 nan 8.230 nan 0.000 0.656 15 A N 1.255 124.087 122.820 0.020 0.000 1.883 15 A HA -0.009 4.255 4.320 -0.094 0.000 0.217 15 A C 2.353 179.973 177.584 0.060 0.000 1.186 15 A CA 2.170 54.296 52.037 0.148 0.000 0.624 15 A CB -0.843 18.296 19.000 0.232 0.000 0.822 15 A HN 0.550 nan 8.150 nan 0.000 0.444 16 A N 0.197 123.014 122.820 -0.006 0.000 1.902 16 A HA -0.018 4.245 4.320 -0.094 0.000 0.217 16 A C 2.161 179.631 177.584 -0.191 0.000 1.181 16 A CA 1.759 53.774 52.037 -0.037 0.000 0.623 16 A CB -0.809 18.186 19.000 -0.008 0.000 0.818 16 A HN 1.098 nan 8.150 nan 0.000 0.443 17 L N -2.149 118.906 121.223 -0.280 0.000 2.156 17 L HA 0.048 4.332 4.340 -0.094 0.000 0.208 17 L C 2.177 178.676 176.870 -0.617 0.000 1.095 17 L CA 1.833 56.397 54.840 -0.461 0.000 0.770 17 L CB -0.558 41.193 42.059 -0.512 0.000 0.914 17 L HN 0.155 nan 8.230 nan 0.000 0.439 18 R N -0.160 120.028 120.500 -0.519 0.000 2.075 18 R HA 0.018 4.302 4.340 -0.094 0.000 0.232 18 R C 2.270 178.055 176.300 -0.859 0.000 1.126 18 R CA 2.012 57.688 56.100 -0.705 0.000 0.963 18 R CB -0.493 29.739 30.300 -0.113 0.000 0.858 18 R HN 0.418 nan 8.270 nan 0.000 0.435 19 M N 0.367 119.628 119.600 -0.564 0.000 2.117 19 M HA -0.175 4.248 4.480 -0.094 0.000 0.262 19 M C 2.348 178.232 176.300 -0.693 0.000 1.065 19 M CA 1.522 56.509 55.300 -0.523 0.000 1.114 19 M CB -0.310 32.223 32.600 -0.113 0.000 1.361 19 M HN 0.218 nan 8.290 nan 0.000 0.408 20 L N 0.566 121.224 121.223 -0.942 0.000 2.017 20 L HA -0.225 4.059 4.340 -0.094 0.000 0.208 20 L C 2.259 178.653 176.870 -0.792 0.000 1.073 20 L CA 1.427 55.462 54.840 -1.341 0.000 0.745 20 L CB -0.196 41.212 42.059 -1.084 0.000 0.894 20 L HN 0.277 nan 8.230 nan 0.000 0.432 21 L N -0.273 120.507 121.223 -0.739 0.000 2.012 21 L HA -0.226 4.057 4.340 -0.094 0.000 0.210 21 L C 2.879 179.595 176.870 -0.256 0.000 1.073 21 L CA 1.305 55.812 54.840 -0.555 0.000 0.748 21 L CB -0.924 40.563 42.059 -0.953 0.000 0.891 21 L HN 0.380 nan 8.230 nan 0.000 0.431 22 A N -0.004 122.618 122.820 -0.331 0.000 1.865 22 A HA -0.318 3.946 4.320 -0.094 0.000 0.217 22 A C 1.988 179.525 177.584 -0.077 0.000 1.191 22 A CA 2.334 54.312 52.037 -0.097 0.000 0.623 22 A CB -0.808 17.886 19.000 -0.511 0.000 0.826 22 A HN 0.447 nan 8.150 nan 0.000 0.444 23 D N -0.509 119.793 120.400 -0.163 0.000 2.178 23 D HA -0.085 4.499 4.640 -0.094 0.000 0.201 23 D C 1.849 178.138 176.300 -0.019 0.000 0.980 23 D CA 0.589 54.568 54.000 -0.035 0.000 0.842 23 D CB 0.155 41.002 40.800 0.078 0.000 0.948 23 D HN 0.119 nan 8.370 nan 0.000 0.472 24 Q N -0.541 119.207 119.800 -0.086 0.000 2.403 24 Q HA 0.026 4.309 4.340 -0.094 0.000 0.203 24 Q C 1.161 177.167 176.000 0.010 0.000 0.932 24 Q CA -0.274 55.505 55.803 -0.041 0.000 0.945 24 Q CB 0.245 28.927 28.738 -0.094 0.000 1.045 24 Q HN 0.287 nan 8.270 nan 0.000 0.511 25 G N 1.625 110.444 108.800 0.033 0.000 2.221 25 G HA2 -0.226 3.678 3.960 -0.094 0.000 0.265 25 G HA3 -0.226 3.678 3.960 -0.094 0.000 0.265 25 G C -0.089 174.874 174.900 0.105 0.000 1.041 25 G CA 0.079 45.221 45.100 0.069 0.000 0.807 25 G HN 0.171 nan 8.290 nan 0.000 0.502 26 Q N 0.270 120.160 119.800 0.149 0.000 2.230 26 Q HA 0.590 4.874 4.340 -0.094 0.000 0.253 26 Q C 0.527 176.756 176.000 0.381 0.000 0.919 26 Q CA 0.116 56.064 55.803 0.241 0.000 0.908 26 Q CB 1.789 30.677 28.738 0.249 0.000 1.245 26 Q HN 0.742 nan 8.270 nan 0.000 0.437 27 S N 1.249 117.145 115.700 0.326 0.000 2.508 27 S HA 0.766 5.180 4.470 -0.094 0.000 0.284 27 S C -0.715 174.159 174.600 0.456 0.000 1.192 27 S CA -0.761 57.605 58.200 0.277 0.000 1.070 27 S CB 0.652 63.911 63.200 0.099 0.000 1.004 27 S HN 0.623 nan 8.310 nan 0.000 0.493 28 W N 1.190 122.554 121.300 0.107 0.000 3.075 28 W HA 0.793 5.398 4.660 -0.091 0.000 0.334 28 W C -1.429 175.132 176.519 0.070 0.000 1.243 28 W CA -1.089 56.328 57.345 0.120 0.000 1.170 28 W CB 1.047 30.606 29.460 0.165 0.000 1.452 28 W HN 0.660 nan 8.180 nan 0.000 0.572 29 K N 1.792 122.335 120.400 0.239 0.000 2.244 29 K HA 0.346 4.610 4.320 -0.094 0.000 0.260 29 K C -0.696 176.033 176.600 0.215 0.000 0.951 29 K CA -0.226 56.116 56.287 0.092 0.000 0.826 29 K CB 1.408 33.940 32.500 0.053 0.000 1.108 29 K HN 0.445 nan 8.250 nan 0.000 0.433 30 E N 2.995 123.282 120.200 0.146 0.000 2.174 30 E HA 0.125 4.419 4.350 -0.094 0.000 0.282 30 E C -0.913 175.758 176.600 0.118 0.000 0.992 30 E CA -0.508 56.016 56.400 0.206 0.000 0.803 30 E CB 1.721 31.542 29.700 0.202 0.000 1.090 30 E HN 0.486 nan 8.360 nan 0.000 0.396 31 E N 2.123 122.391 120.200 0.112 0.000 2.121 31 E HA 0.203 4.497 4.350 -0.094 0.000 0.255 31 E C -1.066 175.570 176.600 0.060 0.000 0.906 31 E CA -0.432 56.009 56.400 0.069 0.000 0.745 31 E CB 0.904 30.635 29.700 0.053 0.000 1.155 31 E HN 0.131 nan 8.360 nan 0.000 0.424 32 V N 4.086 124.034 119.914 0.057 0.000 2.614 32 V HA 0.181 4.245 4.120 -0.094 0.000 0.291 32 V C -0.004 176.102 176.094 0.019 0.000 1.049 32 V CA -0.431 61.894 62.300 0.042 0.000 1.038 32 V CB 1.335 33.191 31.823 0.054 0.000 0.980 32 V HN 0.363 nan 8.190 nan 0.000 0.481 33 V N 4.590 124.486 119.914 -0.029 0.000 2.384 33 V HA 0.418 4.482 4.120 -0.094 0.000 0.287 33 V C 0.379 176.530 176.094 0.094 0.000 1.020 33 V CA -0.574 61.723 62.300 -0.005 0.000 0.850 33 V CB 1.908 33.625 31.823 -0.176 0.000 0.987 33 V HN 1.033 nan 8.190 nan 0.000 0.436 34 T N 1.478 116.113 114.554 0.134 0.000 2.913 34 T HA 0.393 4.687 4.350 -0.094 0.000 0.287 34 T C 1.303 176.132 174.700 0.215 0.000 1.008 34 T CA -0.596 61.591 62.100 0.144 0.000 1.067 34 T CB 1.660 70.587 68.868 0.098 0.000 0.996 34 T HN 0.198 nan 8.240 nan 0.000 0.513 35 V N 1.733 121.741 119.914 0.157 0.000 2.370 35 V HA -0.227 3.837 4.120 -0.094 0.000 0.252 35 V C 2.625 178.842 176.094 0.206 0.000 1.068 35 V CA 2.138 64.532 62.300 0.157 0.000 1.061 35 V CB -1.135 30.715 31.823 0.046 0.000 0.656 35 V HN 0.937 nan 8.190 nan 0.000 0.455 36 E N 0.059 120.348 120.200 0.147 0.000 2.028 36 E HA -0.176 4.117 4.350 -0.094 0.000 0.191 36 E C 2.303 178.994 176.600 0.152 0.000 0.988 36 E CA 1.772 58.245 56.400 0.122 0.000 0.799 36 E CB -0.469 29.280 29.700 0.082 0.000 0.755 36 E HN 0.589 nan 8.360 nan 0.000 0.447 37 T N 0.843 115.504 114.554 0.178 0.000 2.759 37 T HA -0.207 4.086 4.350 -0.094 0.000 0.269 37 T C 1.262 176.124 174.700 0.270 0.000 1.042 37 T CA 1.029 63.242 62.100 0.187 0.000 1.140 37 T CB -0.341 68.636 68.868 0.182 0.000 0.864 37 T HN 0.397 nan 8.240 nan 0.000 0.455 38 W N 1.637 123.007 121.300 0.116 0.000 2.379 38 W HA -0.115 4.488 4.660 -0.094 0.000 0.307 38 W C 2.181 178.756 176.519 0.093 0.000 1.200 38 W CA 0.881 58.316 57.345 0.150 0.000 1.297 38 W CB -0.179 29.457 29.460 0.293 0.000 1.140 38 W HN 0.307 nan 8.180 nan 0.000 0.507 39 Q N 0.024 119.943 119.800 0.199 0.000 2.297 39 Q HA -0.247 4.037 4.340 -0.094 0.000 0.208 39 Q C 2.104 178.094 176.000 -0.017 0.000 0.981 39 Q CA 1.323 57.154 55.803 0.047 0.000 0.876 39 Q CB -0.317 28.468 28.738 0.079 0.000 0.921 39 Q HN 0.305 nan 8.270 nan 0.000 0.446 40 E N -0.521 119.682 120.200 0.005 0.000 2.106 40 E HA -0.177 4.116 4.350 -0.094 0.000 0.192 40 E C 1.328 177.887 176.600 -0.068 0.000 0.984 40 E CA 1.482 57.873 56.400 -0.015 0.000 0.806 40 E CB 0.146 29.855 29.700 0.015 0.000 0.750 40 E HN 0.443 nan 8.360 nan 0.000 0.458 41 G N -0.397 108.320 108.800 -0.138 0.000 2.397 41 G HA2 -0.310 3.594 3.960 -0.094 0.000 0.211 41 G HA3 -0.310 3.594 3.960 -0.094 0.000 0.211 41 G C 1.458 176.246 174.900 -0.187 0.000 1.077 41 G CA 0.655 45.634 45.100 -0.202 0.000 0.649 41 G HN 0.323 nan 8.290 nan 0.000 0.511 42 S N 0.557 116.196 115.700 -0.102 0.000 2.365 42 S HA -0.153 4.261 4.470 -0.094 0.000 0.225 42 S C 2.208 176.771 174.600 -0.062 0.000 1.039 42 S CA 1.931 60.092 58.200 -0.066 0.000 1.033 42 S CB -0.316 62.869 63.200 -0.024 0.000 0.887 42 S HN 0.751 nan 8.310 nan 0.000 0.447 43 L N 2.017 123.216 121.223 -0.040 0.000 1.994 43 L HA -0.018 4.266 4.340 -0.094 0.000 0.208 43 L C 2.237 179.084 176.870 -0.038 0.000 1.071 43 L CA 1.939 56.803 54.840 0.040 0.000 0.745 43 L CB -0.706 41.472 42.059 0.199 0.000 0.892 43 L HN 0.179 nan 8.230 nan 0.000 0.431 44 K N -0.688 119.481 120.400 -0.386 0.000 2.113 44 K HA -0.213 4.051 4.320 -0.094 0.000 0.208 44 K C 1.927 178.395 176.600 -0.220 0.000 1.047 44 K CA 1.492 57.434 56.287 -0.574 0.000 0.928 44 K CB -0.279 31.552 32.500 -1.115 0.000 0.716 44 K HN 0.468 nan 8.250 nan 0.000 0.446 45 A N 0.581 123.287 122.820 -0.190 0.000 2.019 45 A HA -0.135 4.128 4.320 -0.094 0.000 0.219 45 A C 1.989 179.528 177.584 -0.075 0.000 1.164 45 A CA 2.008 53.975 52.037 -0.117 0.000 0.644 45 A CB -0.480 18.460 19.000 -0.100 0.000 0.805 45 A HN 0.551 nan 8.150 nan 0.000 0.449 46 S N -2.004 113.673 115.700 -0.039 0.000 2.528 46 S HA 0.070 4.483 4.470 -0.094 0.000 0.219 46 S C 0.590 175.187 174.600 -0.005 0.000 0.985 46 S CA 0.072 58.271 58.200 -0.002 0.000 0.914 46 S CB -0.935 62.292 63.200 0.046 0.000 0.776 46 S HN 0.418 nan 8.310 nan 0.000 0.526 47 C N 2.670 121.954 119.300 -0.026 0.000 2.514 47 C HA 0.392 4.796 4.460 -0.094 0.000 0.392 47 C C 1.882 176.585 174.990 -0.477 0.000 1.294 47 C CA -0.775 58.129 59.018 -0.190 0.000 1.957 47 C CB 0.003 27.793 27.740 0.082 0.000 2.541 47 C HN 0.598 nan 8.230 nan 0.000 0.569 48 L N 3.505 124.102 121.223 -1.042 0.000 2.010 48 L HA -0.193 4.090 4.340 -0.094 0.000 0.219 48 L C 1.316 177.775 176.870 -0.686 0.000 1.077 48 L CA 2.356 56.665 54.840 -0.885 0.000 0.773 48 L CB -0.525 40.836 42.059 -1.164 0.000 0.892 48 L HN 0.800 nan 8.230 nan 0.000 0.436 49 Y N -0.517 119.617 120.300 -0.276 0.000 2.658 49 Y HA 0.476 4.971 4.550 -0.092 0.000 0.276 49 Y C 1.569 177.455 175.900 -0.023 0.000 1.167 49 Y CA -0.187 57.855 58.100 -0.097 0.000 1.230 49 Y CB -0.194 38.242 38.460 -0.039 0.000 1.144 49 Y HN 0.246 nan 8.280 nan 0.000 0.529 50 G N 0.592 109.421 108.800 0.049 0.000 2.203 50 G HA2 -0.264 3.639 3.960 -0.094 0.000 0.263 50 G HA3 -0.264 3.639 3.960 -0.094 0.000 0.263 50 G C -0.027 175.085 174.900 0.353 0.000 1.012 50 G CA 0.327 45.495 45.100 0.113 0.000 0.749 50 G HN 0.436 nan 8.290 nan 0.000 0.512 51 Q N -1.650 118.387 119.800 0.395 0.000 2.553 51 Q HA 0.773 5.057 4.340 -0.094 0.000 0.293 51 Q C -0.286 175.960 176.000 0.410 0.000 1.038 51 Q CA -0.997 55.101 55.803 0.493 0.000 0.777 51 Q CB 1.924 30.869 28.738 0.345 0.000 1.487 51 Q HN 0.223 nan 8.270 nan 0.000 0.426 52 L N 1.496 122.868 121.223 0.248 0.000 2.313 52 L HA 0.627 4.910 4.340 -0.094 0.000 0.268 52 L C -2.107 174.926 176.870 0.272 0.000 1.010 52 L CA -1.994 52.944 54.840 0.162 0.000 0.814 52 L CB 1.375 43.269 42.059 -0.276 0.000 1.304 52 L HN 0.462 nan 8.230 nan 0.000 0.441 53 P HA 0.133 nan 4.420 nan 0.000 0.274 53 P C -1.564 175.799 177.300 0.104 0.000 1.246 53 P CA -0.422 62.719 63.100 0.068 0.000 0.795 53 P CB 1.222 32.797 31.700 -0.209 0.000 1.006 54 K N 1.071 121.502 120.400 0.051 0.000 2.371 54 K HA 0.549 4.813 4.320 -0.094 0.000 0.251 54 K C -1.927 174.675 176.600 0.003 0.000 0.934 54 K CA -0.705 55.528 56.287 -0.090 0.000 0.798 54 K CB 1.291 33.762 32.500 -0.048 0.000 1.204 54 K HN 0.371 nan 8.250 nan 0.000 0.427 55 F N 2.135 121.929 119.950 -0.261 0.000 2.578 55 F HA 0.381 4.853 4.527 -0.091 0.000 0.311 55 F C -1.285 174.434 175.800 -0.134 0.000 1.094 55 F CA -0.476 57.429 58.000 -0.158 0.000 0.923 55 F CB 2.172 41.076 39.000 -0.160 0.000 1.230 55 F HN 0.407 nan 8.300 nan 0.000 0.450 56 Q N 3.764 123.202 119.800 -0.603 0.000 2.330 56 Q HA 0.246 4.529 4.340 -0.094 0.000 0.269 56 Q C -1.832 173.835 176.000 -0.555 0.000 1.022 56 Q CA -0.621 54.931 55.803 -0.419 0.000 0.796 56 Q CB 2.323 30.910 28.738 -0.253 0.000 1.271 56 Q HN 0.626 nan 8.270 nan 0.000 0.450 57 D N 1.646 121.914 120.400 -0.221 0.000 2.408 57 D HA 0.407 4.990 4.640 -0.094 0.000 0.261 57 D C 0.720 176.992 176.300 -0.047 0.000 1.190 57 D CA 0.477 54.466 54.000 -0.019 0.000 0.910 57 D CB 0.507 41.533 40.800 0.376 0.000 1.097 57 D HN 0.764 nan 8.370 nan 0.000 0.522 58 G N 4.616 113.346 108.800 -0.117 0.000 2.596 58 G HA2 -0.358 3.546 3.960 -0.094 0.000 0.304 58 G HA3 -0.358 3.546 3.960 -0.094 0.000 0.304 58 G C 0.809 175.670 174.900 -0.066 0.000 1.189 58 G CA 0.618 45.666 45.100 -0.087 0.000 0.986 58 G HN 0.586 nan 8.290 nan 0.000 0.548 59 D N 0.531 120.906 120.400 -0.041 0.000 2.347 59 D HA 0.146 4.730 4.640 -0.094 0.000 0.213 59 D C 1.255 177.535 176.300 -0.034 0.000 0.985 59 D CA 0.452 54.432 54.000 -0.034 0.000 0.879 59 D CB 0.239 41.026 40.800 -0.021 0.000 0.919 59 D HN 0.411 nan 8.370 nan 0.000 0.526 60 L N 1.925 123.128 121.223 -0.034 0.000 2.281 60 L HA 0.285 4.569 4.340 -0.094 0.000 0.285 60 L C -0.721 176.108 176.870 -0.069 0.000 1.074 60 L CA 0.151 54.964 54.840 -0.045 0.000 0.817 60 L CB 1.484 43.514 42.059 -0.047 0.000 1.168 60 L HN -0.255 nan 8.230 nan 0.000 0.434 61 T N 6.674 121.183 114.554 -0.075 0.000 2.771 61 T HA 0.632 4.925 4.350 -0.094 0.000 0.281 61 T C -0.292 174.314 174.700 -0.156 0.000 0.982 61 T CA -0.338 61.686 62.100 -0.128 0.000 0.978 61 T CB 0.742 69.540 68.868 -0.117 0.000 0.930 61 T HN 0.433 nan 8.240 nan 0.000 0.447 62 L N 2.810 123.909 121.223 -0.208 0.000 2.354 62 L HA 0.697 4.981 4.340 -0.094 0.000 0.264 62 L C -1.205 175.443 176.870 -0.370 0.000 1.008 62 L CA -1.198 53.541 54.840 -0.168 0.000 0.819 62 L CB 1.769 43.794 42.059 -0.056 0.000 1.339 62 L HN 0.599 nan 8.230 nan 0.000 0.420 63 Y N -0.404 119.942 120.300 0.076 0.000 2.634 63 Y HA 0.535 5.027 4.550 -0.095 0.000 0.340 63 Y C -0.736 175.222 175.900 0.096 0.000 1.058 63 Y CA -0.796 57.370 58.100 0.110 0.000 1.081 63 Y CB 1.588 40.145 38.460 0.162 0.000 1.295 63 Y HN 0.430 nan 8.280 nan 0.000 0.487 64 Q N 0.097 120.048 119.800 0.251 0.000 2.554 64 Q HA -0.126 4.157 4.340 -0.094 0.000 0.224 64 Q C 0.832 176.828 176.000 -0.008 0.000 1.291 64 Q CA 0.554 56.425 55.803 0.113 0.000 0.526 64 Q CB -0.978 27.825 28.738 0.109 0.000 0.663 64 Q HN 0.994 nan 8.270 nan 0.000 0.319 65 S N 1.576 117.251 115.700 -0.043 0.000 2.383 65 S HA -0.234 4.180 4.470 -0.094 0.000 0.229 65 S C 1.123 175.631 174.600 -0.153 0.000 1.030 65 S CA 1.898 60.021 58.200 -0.129 0.000 1.002 65 S CB -0.081 63.047 63.200 -0.120 0.000 0.829 65 S HN 0.654 nan 8.310 nan 0.000 0.467 66 N N 1.116 119.760 118.700 -0.094 0.000 2.396 66 N HA -0.022 4.662 4.740 -0.094 0.000 0.180 66 N C 1.984 177.396 175.510 -0.163 0.000 1.028 66 N CA 0.352 53.338 53.050 -0.107 0.000 0.893 66 N CB 0.053 38.524 38.487 -0.028 0.000 0.967 66 N HN 0.117 nan 8.380 nan 0.000 0.440 67 T N 2.764 117.249 114.554 -0.114 0.000 2.812 67 T HA -0.059 4.235 4.350 -0.094 0.000 0.264 67 T C 1.819 176.414 174.700 -0.176 0.000 1.042 67 T CA 0.669 62.709 62.100 -0.099 0.000 1.140 67 T CB 0.052 68.907 68.868 -0.022 0.000 0.870 67 T HN -0.052 nan 8.240 nan 0.000 0.445 68 I N 0.324 120.744 120.570 -0.249 0.000 2.179 68 I HA -0.203 3.911 4.170 -0.094 0.000 0.242 68 I C 2.157 177.989 176.117 -0.476 0.000 1.088 68 I CA 0.738 61.784 61.300 -0.422 0.000 1.357 68 I CB -0.157 37.465 38.000 -0.629 0.000 1.051 68 I HN -0.074 nan 8.210 nan 0.000 0.409 69 L N 0.122 121.061 121.223 -0.473 0.000 2.042 69 L HA -0.218 4.066 4.340 -0.094 0.000 0.210 69 L C 2.787 179.106 176.870 -0.919 0.000 1.076 69 L CA 1.511 56.004 54.840 -0.579 0.000 0.749 69 L CB -0.554 41.251 42.059 -0.424 0.000 0.893 69 L HN 0.179 nan 8.230 nan 0.000 0.432 70 R N -1.309 118.648 120.500 -0.906 0.000 2.115 70 R HA -0.218 4.066 4.340 -0.094 0.000 0.230 70 R C 1.993 178.106 176.300 -0.311 0.000 1.111 70 R CA 0.547 56.122 56.100 -0.875 0.000 0.976 70 R CB -0.137 29.945 30.300 -0.363 0.000 0.870 70 R HN 0.243 nan 8.270 nan 0.000 0.445 71 H N 0.829 119.717 119.070 -0.303 0.000 2.326 71 H HA -0.088 4.411 4.556 -0.095 0.000 0.301 71 H C 1.972 177.215 175.328 -0.143 0.000 1.081 71 H CA 0.846 56.801 56.048 -0.154 0.000 1.334 71 H CB 0.213 29.892 29.762 -0.140 0.000 1.385 71 H HN -0.113 nan 8.280 nan 0.000 0.504 72 L N 0.214 121.189 121.223 -0.414 0.000 2.093 72 L HA -0.069 4.215 4.340 -0.094 0.000 0.208 72 L C 2.261 178.976 176.870 -0.258 0.000 1.085 72 L CA -0.094 54.498 54.840 -0.414 0.000 0.755 72 L CB -0.299 41.483 42.059 -0.462 0.000 0.904 72 L HN 0.145 nan 8.230 nan 0.000 0.435 73 G N -0.298 108.347 108.800 -0.258 0.000 2.418 73 G HA2 -0.277 3.627 3.960 -0.094 0.000 0.217 73 G HA3 -0.277 3.627 3.960 -0.094 0.000 0.217 73 G C 1.773 176.761 174.900 0.146 0.000 1.158 73 G CA 0.614 45.696 45.100 -0.030 0.000 0.771 73 G HN 0.223 nan 8.290 nan 0.000 0.545 74 R N 0.038 120.633 120.500 0.160 0.000 2.066 74 R HA -0.077 4.207 4.340 -0.094 0.000 0.232 74 R C 2.974 179.291 176.300 0.028 0.000 1.131 74 R CA 1.963 58.168 56.100 0.174 0.000 0.955 74 R CB -0.412 29.969 30.300 0.135 0.000 0.851 74 R HN 0.499 nan 8.270 nan 0.000 0.432 75 T N -1.870 112.628 114.554 -0.094 0.000 3.023 75 T HA 0.052 4.346 4.350 -0.094 0.000 0.266 75 T C 1.638 176.315 174.700 -0.040 0.000 1.093 75 T CA 0.561 62.608 62.100 -0.088 0.000 1.129 75 T CB 0.092 68.847 68.868 -0.189 0.000 0.899 75 T HN 0.169 nan 8.240 nan 0.000 0.491 76 L N 0.478 121.674 121.223 -0.044 0.000 2.640 76 L HA 0.427 4.711 4.340 -0.094 0.000 0.230 76 L C 1.576 178.451 176.870 0.007 0.000 1.123 76 L CA 0.158 54.987 54.840 -0.018 0.000 0.900 76 L CB -0.286 41.745 42.059 -0.048 0.000 1.146 76 L HN 0.539 nan 8.230 nan 0.000 0.484 77 G N 1.605 110.425 108.800 0.034 0.000 2.256 77 G HA2 -0.260 3.643 3.960 -0.094 0.000 0.272 77 G HA3 -0.260 3.643 3.960 -0.094 0.000 0.272 77 G C 0.110 175.045 174.900 0.058 0.000 1.076 77 G CA -0.065 45.067 45.100 0.053 0.000 0.882 77 G HN 0.327 nan 8.290 nan 0.000 0.497 78 L N -0.781 120.499 121.223 0.096 0.000 3.168 78 L HA 0.398 4.681 4.340 -0.094 0.000 0.277 78 L C 0.426 177.390 176.870 0.156 0.000 1.308 78 L CA -0.547 54.343 54.840 0.083 0.000 0.976 78 L CB 0.356 42.470 42.059 0.091 0.000 1.383 78 L HN 0.218 nan 8.230 nan 0.000 0.572 79 Y N 0.869 121.223 120.300 0.090 0.000 2.721 79 Y HA 0.517 5.008 4.550 -0.098 0.000 0.251 79 Y C 0.899 176.817 175.900 0.029 0.000 1.136 79 Y CA -0.478 57.695 58.100 0.122 0.000 1.142 79 Y CB 0.846 39.408 38.460 0.171 0.000 1.212 79 Y HN 0.287 nan 8.280 nan 0.000 0.565 80 G N 1.245 110.137 108.800 0.153 0.000 2.730 80 G HA2 -0.262 3.641 3.960 -0.094 0.000 0.686 80 G HA3 -0.262 3.641 3.960 -0.094 0.000 0.686 80 G C 0.630 175.570 174.900 0.066 0.000 1.343 80 G CA -0.190 44.962 45.100 0.087 0.000 0.826 80 G HN 0.403 nan 8.290 nan 0.000 0.582 81 K N -0.437 119.985 120.400 0.037 0.000 2.305 81 K HA 0.258 4.521 4.320 -0.094 0.000 0.199 81 K C 0.583 177.195 176.600 0.020 0.000 1.047 81 K CA 1.573 57.875 56.287 0.026 0.000 0.976 81 K CB 0.151 32.663 32.500 0.019 0.000 0.765 81 K HN 0.849 nan 8.250 nan 0.000 0.474 82 D N -1.198 119.214 120.400 0.019 0.000 2.759 82 D HA 0.024 4.608 4.640 -0.094 0.000 0.321 82 D C 0.306 176.605 176.300 -0.000 0.000 1.267 82 D CA -0.837 53.166 54.000 0.006 0.000 0.933 82 D CB 0.638 41.441 40.800 0.005 0.000 1.431 82 D HN -0.114 nan 8.370 nan 0.000 0.504 83 Q N -1.000 118.792 119.800 -0.014 0.000 2.170 83 Q HA -0.189 4.094 4.340 -0.094 0.000 0.203 83 Q C 1.606 177.605 176.000 -0.002 0.000 0.976 83 Q CA 1.253 57.042 55.803 -0.022 0.000 0.858 83 Q CB 0.001 28.723 28.738 -0.026 0.000 0.907 83 Q HN 0.480 nan 8.270 nan 0.000 0.433 84 Q N 1.077 120.881 119.800 0.006 0.000 2.079 84 Q HA -0.190 4.094 4.340 -0.094 0.000 0.200 84 Q C 1.539 177.553 176.000 0.023 0.000 0.974 84 Q CA 1.356 57.166 55.803 0.012 0.000 0.840 84 Q CB 0.171 28.914 28.738 0.009 0.000 0.898 84 Q HN 0.482 nan 8.270 nan 0.000 0.430 85 E N -0.118 120.099 120.200 0.028 0.000 2.107 85 E HA -0.108 4.186 4.350 -0.094 0.000 0.191 85 E C 1.912 178.560 176.600 0.080 0.000 0.982 85 E CA 0.689 57.114 56.400 0.041 0.000 0.809 85 E CB -0.037 29.685 29.700 0.038 0.000 0.756 85 E HN 0.394 nan 8.360 nan 0.000 0.459 86 A N 1.409 124.287 122.820 0.098 0.000 1.940 86 A HA -0.129 4.135 4.320 -0.094 0.000 0.219 86 A C 1.871 179.574 177.584 0.199 0.000 1.176 86 A CA 0.632 52.782 52.037 0.189 0.000 0.631 86 A CB -0.474 18.500 19.000 -0.043 0.000 0.814 86 A HN 0.045 nan 8.150 nan 0.000 0.446 87 A N -0.091 122.787 122.820 0.096 0.000 1.898 87 A HA -0.023 4.240 4.320 -0.094 0.000 0.216 87 A C 1.807 179.432 177.584 0.069 0.000 1.181 87 A CA 0.483 52.569 52.037 0.082 0.000 0.620 87 A CB -0.327 18.698 19.000 0.042 0.000 0.819 87 A HN 0.245 nan 8.150 nan 0.000 0.442 88 L N -0.572 120.678 121.223 0.046 0.000 2.093 88 L HA -0.131 4.153 4.340 -0.094 0.000 0.208 88 L C 2.474 179.342 176.870 -0.004 0.000 1.085 88 L CA 0.824 55.674 54.840 0.017 0.000 0.755 88 L CB -0.647 41.416 42.059 0.006 0.000 0.904 88 L HN 0.219 nan 8.230 nan 0.000 0.435 89 V N -0.081 119.826 119.914 -0.011 0.000 2.295 89 V HA -0.290 3.774 4.120 -0.094 0.000 0.246 89 V C 1.965 177.981 176.094 -0.131 0.000 1.049 89 V CA 1.092 63.299 62.300 -0.156 0.000 1.024 89 V CB -0.297 31.373 31.823 -0.255 0.000 0.648 89 V HN 0.099 nan 8.190 nan 0.000 0.447 90 D N -1.018 119.424 120.400 0.070 0.000 2.104 90 D HA -0.144 4.439 4.640 -0.094 0.000 0.194 90 D C 2.344 178.691 176.300 0.078 0.000 0.994 90 D CA 0.636 54.723 54.000 0.144 0.000 0.830 90 D CB 0.306 41.233 40.800 0.212 0.000 0.959 90 D HN 0.299 nan 8.370 nan 0.000 0.452 91 M N 0.558 120.189 119.600 0.053 0.000 2.106 91 M HA -0.183 4.240 4.480 -0.094 0.000 0.259 91 M C 1.984 178.308 176.300 0.041 0.000 1.068 91 M CA 0.818 56.140 55.300 0.037 0.000 1.100 91 M CB 0.310 32.919 32.600 0.017 0.000 1.351 91 M HN -0.292 nan 8.290 nan 0.000 0.404 92 V N 0.702 120.631 119.914 0.026 0.000 2.307 92 V HA -0.291 3.772 4.120 -0.094 0.000 0.245 92 V C 2.251 178.395 176.094 0.084 0.000 1.045 92 V CA 2.204 64.548 62.300 0.073 0.000 1.024 92 V CB -1.192 30.632 31.823 0.002 0.000 0.651 92 V HN 0.621 nan 8.190 nan 0.000 0.449 93 N N 0.069 118.774 118.700 0.009 0.000 2.104 93 N HA -0.147 4.536 4.740 -0.094 0.000 0.190 93 N C 1.268 176.835 175.510 0.096 0.000 1.024 93 N CA 1.206 54.285 53.050 0.049 0.000 0.853 93 N CB 0.289 38.849 38.487 0.122 0.000 1.008 93 N HN 0.245 nan 8.380 nan 0.000 0.424 94 D N 0.423 120.882 120.400 0.098 0.000 2.144 94 D HA -0.064 4.520 4.640 -0.094 0.000 0.199 94 D C 1.732 178.093 176.300 0.103 0.000 0.984 94 D CA -0.036 54.019 54.000 0.091 0.000 0.834 94 D CB 0.008 40.852 40.800 0.074 0.000 0.955 94 D HN 0.324 nan 8.370 nan 0.000 0.465 95 G N 0.560 109.438 108.800 0.130 0.000 2.418 95 G HA2 -0.200 3.704 3.960 -0.094 0.000 0.217 95 G HA3 -0.200 3.704 3.960 -0.094 0.000 0.217 95 G C 1.856 176.935 174.900 0.298 0.000 1.158 95 G CA 0.767 45.978 45.100 0.184 0.000 0.771 95 G HN 0.236 nan 8.290 nan 0.000 0.545 96 V N 0.957 121.017 119.914 0.243 0.000 2.295 96 V HA -0.176 3.887 4.120 -0.094 0.000 0.246 96 V C 2.676 178.829 176.094 0.098 0.000 1.049 96 V CA 2.342 64.694 62.300 0.086 0.000 1.024 96 V CB -0.384 31.405 31.823 -0.056 0.000 0.648 96 V HN 0.488 nan 8.190 nan 0.000 0.447 97 E N 0.733 120.992 120.200 0.098 0.000 2.058 97 E HA -0.209 4.084 4.350 -0.094 0.000 0.194 97 E C 1.977 178.644 176.600 0.112 0.000 0.997 97 E CA 1.238 57.695 56.400 0.094 0.000 0.801 97 E CB -0.068 29.680 29.700 0.079 0.000 0.746 97 E HN 0.457 nan 8.360 nan 0.000 0.450 98 D N -0.052 120.415 120.400 0.112 0.000 2.106 98 D HA -0.151 4.432 4.640 -0.094 0.000 0.191 98 D C 1.774 178.159 176.300 0.142 0.000 0.997 98 D CA 0.846 54.911 54.000 0.109 0.000 0.834 98 D CB -0.134 40.717 40.800 0.085 0.000 0.956 98 D HN 0.278 nan 8.370 nan 0.000 0.448 99 L N 0.921 122.241 121.223 0.161 0.000 2.093 99 L HA -0.059 4.225 4.340 -0.094 0.000 0.208 99 L C 2.251 179.289 176.870 0.279 0.000 1.085 99 L CA 1.517 56.473 54.840 0.194 0.000 0.755 99 L CB -0.497 41.656 42.059 0.157 0.000 0.904 99 L HN -0.111 nan 8.230 nan 0.000 0.435 100 R N -1.367 119.270 120.500 0.228 0.000 2.091 100 R HA -0.208 4.076 4.340 -0.094 0.000 0.238 100 R C 2.377 178.859 176.300 0.303 0.000 1.136 100 R CA 2.042 58.300 56.100 0.263 0.000 0.959 100 R CB -0.662 29.737 30.300 0.165 0.000 0.856 100 R HN 0.512 nan 8.270 nan 0.000 0.437 101 C N 0.639 120.072 119.300 0.221 0.000 2.413 101 C HA -0.068 4.336 4.460 -0.094 0.000 0.276 101 C C 2.406 177.528 174.990 0.220 0.000 1.248 101 C CA 0.908 60.040 59.018 0.190 0.000 1.742 101 C CB -0.616 27.204 27.740 0.133 0.000 2.017 101 C HN 0.522 nan 8.230 nan 0.000 0.481 102 K N -0.567 119.995 120.400 0.269 0.000 2.057 102 K HA -0.182 4.082 4.320 -0.094 0.000 0.207 102 K C 1.949 178.771 176.600 0.371 0.000 1.049 102 K CA 1.668 58.149 56.287 0.324 0.000 0.931 102 K CB -0.416 32.309 32.500 0.376 0.000 0.714 102 K HN 0.652 nan 8.250 nan 0.000 0.440 103 Y N 1.837 122.320 120.300 0.306 0.000 2.145 103 Y HA -0.197 4.296 4.550 -0.095 0.000 0.286 103 Y C 1.852 177.781 175.900 0.048 0.000 1.145 103 Y CA 1.353 59.523 58.100 0.115 0.000 1.148 103 Y CB -0.155 38.446 38.460 0.235 0.000 0.981 103 Y HN -0.065 nan 8.280 nan 0.000 0.507 104 I N -0.729 119.954 120.570 0.188 0.000 2.226 104 I HA -0.349 3.765 4.170 -0.094 0.000 0.245 104 I C 2.461 178.662 176.117 0.141 0.000 1.100 104 I CA 1.631 63.042 61.300 0.186 0.000 1.374 104 I CB -0.606 37.548 38.000 0.256 0.000 1.057 104 I HN 0.162 nan 8.210 nan 0.000 0.413 105 S N 0.835 116.596 115.700 0.102 0.000 2.368 105 S HA -0.173 4.241 4.470 -0.094 0.000 0.225 105 S C 1.870 176.482 174.600 0.021 0.000 1.030 105 S CA 1.282 59.533 58.200 0.084 0.000 0.999 105 S CB -0.408 62.845 63.200 0.089 0.000 0.844 105 S HN 0.320 nan 8.310 nan 0.000 0.459 106 L N 2.300 123.474 121.223 -0.081 0.000 1.955 106 L HA -0.113 4.170 4.340 -0.094 0.000 0.213 106 L C 1.950 178.734 176.870 -0.144 0.000 1.072 106 L CA 1.789 56.527 54.840 -0.171 0.000 0.755 106 L CB -0.769 41.015 42.059 -0.459 0.000 0.888 106 L HN 0.170 nan 8.230 nan 0.000 0.432 107 I N -0.730 119.658 120.570 -0.302 0.000 2.113 107 I HA -0.355 3.758 4.170 -0.094 0.000 0.242 107 I C 2.539 178.458 176.117 -0.331 0.000 1.064 107 I CA 2.008 63.086 61.300 -0.369 0.000 1.320 107 I CB -1.455 36.130 38.000 -0.693 0.000 1.028 107 I HN 0.370 nan 8.210 nan 0.000 0.406 108 Y N 0.312 120.545 120.300 -0.111 0.000 2.510 108 Y HA -0.054 4.439 4.550 -0.096 0.000 0.273 108 Y C 2.453 178.330 175.900 -0.038 0.000 1.119 108 Y CA 1.151 59.209 58.100 -0.072 0.000 1.286 108 Y CB -0.197 38.227 38.460 -0.061 0.000 1.061 108 Y HN 0.308 nan 8.280 nan 0.000 0.542 109 T N -4.544 110.073 114.554 0.106 0.000 2.959 109 T HA 0.193 4.486 4.350 -0.094 0.000 0.254 109 T C 0.586 175.313 174.700 0.045 0.000 1.003 109 T CA 0.293 62.436 62.100 0.071 0.000 0.950 109 T CB 0.079 68.986 68.868 0.065 0.000 1.090 109 T HN 0.081 nan 8.240 nan 0.000 0.503 110 N N -0.015 118.706 118.700 0.034 0.000 2.570 110 N HA 0.158 4.842 4.740 -0.094 0.000 0.261 110 N C -0.220 175.293 175.510 0.004 0.000 1.540 110 N CA -0.505 52.558 53.050 0.022 0.000 0.959 110 N CB -0.327 38.168 38.487 0.013 0.000 1.449 110 N HN 0.226 nan 8.380 nan 0.000 0.519 111 Y N 1.117 121.355 120.300 -0.102 0.000 2.128 111 Y HA -0.166 4.327 4.550 -0.095 0.000 0.284 111 Y C 1.641 177.491 175.900 -0.083 0.000 1.154 111 Y CA 2.198 60.218 58.100 -0.133 0.000 1.149 111 Y CB 0.344 38.703 38.460 -0.169 0.000 0.976 111 Y HN 0.226 nan 8.280 nan 0.000 0.505 112 E N 0.153 120.372 120.200 0.031 0.000 2.017 112 E HA -0.152 4.142 4.350 -0.094 0.000 0.193 112 E C 2.277 178.824 176.600 -0.087 0.000 0.997 112 E CA 1.670 58.054 56.400 -0.026 0.000 0.804 112 E CB -0.652 29.076 29.700 0.047 0.000 0.757 112 E HN 0.500 nan 8.360 nan 0.000 0.448 113 A N -0.177 122.614 122.820 -0.049 0.000 2.123 113 A HA 0.163 4.426 4.320 -0.094 0.000 0.214 113 A C 2.106 179.663 177.584 -0.046 0.000 1.152 113 A CA 1.202 53.216 52.037 -0.039 0.000 0.728 113 A CB -0.295 18.698 19.000 -0.012 0.000 0.814 113 A HN 0.299 nan 8.150 nan 0.000 0.464 114 G N -0.697 108.060 108.800 -0.071 0.000 2.833 114 G HA2 0.032 3.935 3.960 -0.094 0.000 0.210 114 G HA3 0.032 3.935 3.960 -0.094 0.000 0.210 114 G C 1.346 176.212 174.900 -0.056 0.000 1.139 114 G CA 0.641 45.716 45.100 -0.041 0.000 0.771 114 G HN 0.497 nan 8.290 nan 0.000 0.535 115 K N 1.021 121.307 120.400 -0.190 0.000 2.034 115 K HA -0.181 4.083 4.320 -0.094 0.000 0.214 115 K C 1.863 178.446 176.600 -0.027 0.000 1.051 115 K CA 2.000 58.164 56.287 -0.205 0.000 0.931 115 K CB -0.110 32.122 32.500 -0.447 0.000 0.715 115 K HN 0.093 nan 8.250 nan 0.000 0.446 116 D N 0.790 121.169 120.400 -0.035 0.000 2.149 116 D HA -0.184 4.399 4.640 -0.094 0.000 0.198 116 D C 1.658 177.983 176.300 0.042 0.000 0.990 116 D CA 1.107 55.112 54.000 0.008 0.000 0.839 116 D CB -0.318 40.478 40.800 -0.006 0.000 0.948 116 D HN 0.359 nan 8.370 nan 0.000 0.460 117 D N -0.395 120.033 120.400 0.047 0.000 2.084 117 D HA -0.164 4.420 4.640 -0.094 0.000 0.194 117 D C 2.023 178.373 176.300 0.084 0.000 0.990 117 D CA 0.661 54.694 54.000 0.055 0.000 0.826 117 D CB -0.152 40.682 40.800 0.057 0.000 0.971 117 D HN 0.208 nan 8.370 nan 0.000 0.453 118 Y N 1.782 122.087 120.300 0.009 0.000 2.069 118 Y HA -0.295 4.201 4.550 -0.090 0.000 0.278 118 Y C 2.338 178.279 175.900 0.067 0.000 1.175 118 Y CA 1.466 59.592 58.100 0.044 0.000 1.134 118 Y CB -0.439 38.045 38.460 0.040 0.000 0.965 118 Y HN -0.197 nan 8.280 nan 0.000 0.498 119 V N 1.569 121.627 119.914 0.241 0.000 2.343 119 V HA -0.352 3.712 4.120 -0.094 0.000 0.247 119 V C 2.288 178.423 176.094 0.068 0.000 1.051 119 V CA 2.472 64.875 62.300 0.173 0.000 1.036 119 V CB -0.843 31.075 31.823 0.158 0.000 0.654 119 V HN 0.571 nan 8.190 nan 0.000 0.451 120 K N 1.496 121.922 120.400 0.043 0.000 2.148 120 K HA -0.028 4.236 4.320 -0.094 0.000 0.204 120 K C 1.935 178.533 176.600 -0.004 0.000 1.050 120 K CA 1.670 57.970 56.287 0.022 0.000 0.942 120 K CB -0.398 32.113 32.500 0.018 0.000 0.724 120 K HN 0.357 nan 8.250 nan 0.000 0.446 121 A N 1.131 123.924 122.820 -0.044 0.000 2.132 121 A HA 0.083 4.346 4.320 -0.094 0.000 0.213 121 A C 1.979 179.494 177.584 -0.115 0.000 1.154 121 A CA 0.202 52.191 52.037 -0.080 0.000 0.753 121 A CB -0.340 18.594 19.000 -0.110 0.000 0.826 121 A HN 0.291 nan 8.150 nan 0.000 0.469 122 L N 1.169 122.312 121.223 -0.133 0.000 2.021 122 L HA -0.117 4.167 4.340 -0.094 0.000 0.215 122 L C -0.559 176.306 176.870 -0.009 0.000 1.074 122 L CA 2.826 57.595 54.840 -0.118 0.000 0.760 122 L CB -1.076 40.979 42.059 -0.007 0.000 0.889 122 L HN 0.237 nan 8.230 nan 0.000 0.433 123 P HA -0.112 nan 4.420 nan 0.000 0.218 123 P C 1.591 179.000 177.300 0.182 0.000 1.148 123 P CA 1.882 65.143 63.100 0.268 0.000 0.822 123 P CB -0.365 31.480 31.700 0.240 0.000 0.784 124 G N -0.044 108.788 108.800 0.053 0.000 2.448 124 G HA2 -0.190 3.713 3.960 -0.094 0.000 0.218 124 G HA3 -0.190 3.713 3.960 -0.094 0.000 0.218 124 G C 1.630 176.492 174.900 -0.063 0.000 1.135 124 G CA 0.363 45.465 45.100 0.004 0.000 0.784 124 G HN 0.217 nan 8.290 nan 0.000 0.543 125 Q N -0.101 119.644 119.800 -0.091 0.000 2.212 125 Q HA 0.190 4.473 4.340 -0.094 0.000 0.199 125 Q C 2.628 178.540 176.000 -0.147 0.000 0.950 125 Q CA 0.434 56.163 55.803 -0.124 0.000 0.863 125 Q CB -0.094 28.565 28.738 -0.133 0.000 0.944 125 Q HN 0.491 nan 8.270 nan 0.000 0.465 126 L N 0.256 121.364 121.223 -0.192 0.000 2.209 126 L HA -0.017 4.267 4.340 -0.094 0.000 0.207 126 L C 2.464 179.020 176.870 -0.523 0.000 1.094 126 L CA 0.494 55.139 54.840 -0.325 0.000 0.790 126 L CB -0.332 41.368 42.059 -0.598 0.000 0.932 126 L HN 0.133 nan 8.230 nan 0.000 0.447 127 K N 0.780 120.931 120.400 -0.415 0.000 2.089 127 K HA -0.217 4.046 4.320 -0.094 0.000 0.210 127 K C -0.468 175.982 176.600 -0.250 0.000 1.048 127 K CA 1.879 58.039 56.287 -0.212 0.000 0.926 127 K CB -0.778 31.745 32.500 0.039 0.000 0.714 127 K HN 0.174 nan 8.250 nan 0.000 0.448 128 P HA -0.154 nan 4.420 nan 0.000 0.216 128 P C 0.801 177.808 177.300 -0.488 0.000 1.150 128 P CA 1.334 64.157 63.100 -0.461 0.000 0.843 128 P CB -0.036 31.261 31.700 -0.671 0.000 0.787 129 F N -0.327 119.491 119.950 -0.220 0.000 2.186 129 F HA -0.098 4.412 4.527 -0.028 0.000 0.299 129 F C 2.434 178.087 175.800 -0.244 0.000 1.090 129 F CA 1.109 58.963 58.000 -0.243 0.000 1.307 129 F CB -1.285 37.547 39.000 -0.280 0.000 1.019 129 F HN -0.039 nan 8.300 nan 0.000 0.489 130 E N 0.263 120.397 120.200 -0.110 0.000 2.077 130 E HA -0.149 4.144 4.350 -0.094 0.000 0.193 130 E C 2.050 178.625 176.600 -0.043 0.000 0.989 130 E CA 1.995 58.360 56.400 -0.058 0.000 0.800 130 E CB -0.440 29.283 29.700 0.040 0.000 0.746 130 E HN 0.239 nan 8.360 nan 0.000 0.452 131 T N 0.908 115.420 114.554 -0.070 0.000 2.708 131 T HA -0.129 4.165 4.350 -0.094 0.000 0.266 131 T C 1.827 176.486 174.700 -0.068 0.000 1.037 131 T CA 1.432 63.494 62.100 -0.063 0.000 1.146 131 T CB -0.328 68.489 68.868 -0.086 0.000 0.865 131 T HN 0.125 nan 8.240 nan 0.000 0.435 132 L N 0.360 121.530 121.223 -0.089 0.000 2.042 132 L HA -0.106 4.177 4.340 -0.094 0.000 0.210 132 L C 2.539 179.368 176.870 -0.068 0.000 1.076 132 L CA 1.223 56.020 54.840 -0.071 0.000 0.749 132 L CB -0.633 41.391 42.059 -0.059 0.000 0.893 132 L HN 0.254 nan 8.230 nan 0.000 0.432 133 L N -0.501 120.668 121.223 -0.090 0.000 2.017 133 L HA -0.222 4.061 4.340 -0.094 0.000 0.208 133 L C 2.901 179.739 176.870 -0.053 0.000 1.073 133 L CA 1.704 56.486 54.840 -0.098 0.000 0.745 133 L CB -0.646 41.330 42.059 -0.139 0.000 0.894 133 L HN 0.423 nan 8.230 nan 0.000 0.432 134 S N -0.769 114.908 115.700 -0.038 0.000 2.419 134 S HA -0.269 4.145 4.470 -0.094 0.000 0.235 134 S C 1.747 176.334 174.600 -0.022 0.000 1.019 134 S CA 1.174 59.361 58.200 -0.021 0.000 0.982 134 S CB -0.427 62.766 63.200 -0.011 0.000 0.789 134 S HN 0.522 nan 8.310 nan 0.000 0.490 135 Q N 0.846 120.629 119.800 -0.028 0.000 2.451 135 Q HA 0.209 4.493 4.340 -0.094 0.000 0.206 135 Q C 0.099 176.088 176.000 -0.019 0.000 0.947 135 Q CA 0.270 56.059 55.803 -0.024 0.000 0.937 135 Q CB -0.095 28.627 28.738 -0.028 0.000 1.025 135 Q HN 0.558 nan 8.270 nan 0.000 0.511 136 N N 0.898 119.586 118.700 -0.021 0.000 2.706 136 N HA 0.056 4.740 4.740 -0.094 0.000 0.240 136 N C -1.229 174.275 175.510 -0.010 0.000 1.039 136 N CA -0.092 52.952 53.050 -0.010 0.000 0.888 136 N CB 0.262 38.745 38.487 -0.006 0.000 1.128 136 N HN -0.003 nan 8.380 nan 0.000 0.512 137 Q N 1.982 121.778 119.800 -0.006 0.000 2.451 137 Q HA -0.184 4.099 4.340 -0.094 0.000 0.305 137 Q C 0.661 176.652 176.000 -0.015 0.000 1.345 137 Q CA 0.751 56.549 55.803 -0.008 0.000 0.854 137 Q CB -1.844 26.891 28.738 -0.005 0.000 1.162 137 Q HN 0.954 nan 8.270 nan 0.000 0.440 138 G N -1.209 107.582 108.800 -0.014 0.000 2.258 138 G HA2 -0.164 3.740 3.960 -0.094 0.000 0.274 138 G HA3 -0.164 3.740 3.960 -0.094 0.000 0.274 138 G C 0.824 175.713 174.900 -0.018 0.000 1.021 138 G CA 0.841 45.932 45.100 -0.014 0.000 0.798 138 G HN 1.684 nan 8.290 nan 0.000 0.507 139 G N -0.150 108.634 108.800 -0.026 0.000 2.168 139 G HA2 -0.338 3.566 3.960 -0.094 0.000 0.257 139 G HA3 -0.338 3.566 3.960 -0.094 0.000 0.257 139 G C 1.156 176.038 174.900 -0.029 0.000 0.997 139 G CA -0.418 44.663 45.100 -0.032 0.000 0.708 139 G HN 0.249 nan 8.290 nan 0.000 0.520 140 K N 0.395 120.769 120.400 -0.043 0.000 2.418 140 K HA 0.104 4.368 4.320 -0.094 0.000 0.195 140 K C 2.031 178.549 176.600 -0.137 0.000 1.035 140 K CA 0.272 56.520 56.287 -0.065 0.000 1.003 140 K CB -0.238 32.232 32.500 -0.051 0.000 0.793 140 K HN 0.435 nan 8.250 nan 0.000 0.494 141 T N -1.532 112.927 114.554 -0.158 0.000 1.701 141 T HA 0.265 4.559 4.350 -0.094 0.000 0.180 141 T C 0.661 175.056 174.700 -0.507 0.000 0.686 141 T CA -0.579 61.306 62.100 -0.357 0.000 1.314 141 T CB 0.035 68.817 68.868 -0.143 0.000 3.356 141 T HN -0.353 nan 8.240 nan 0.000 0.410 142 F N -0.723 119.262 119.950 0.058 0.000 2.525 142 F HA 0.507 4.975 4.527 -0.099 0.000 0.346 142 F C 1.864 177.689 175.800 0.042 0.000 1.072 142 F CA -1.506 56.554 58.000 0.100 0.000 1.033 142 F CB 0.692 39.700 39.000 0.013 0.000 1.324 142 F HN -0.219 nan 8.300 nan 0.000 0.491 143 I N 0.459 121.161 120.570 0.220 0.000 2.286 143 I HA -0.053 4.060 4.170 -0.094 0.000 0.248 143 I C 0.079 176.202 176.117 0.009 0.000 1.115 143 I CA 1.420 62.712 61.300 -0.014 0.000 1.392 143 I CB -0.018 37.933 38.000 -0.083 0.000 1.065 143 I HN 0.088 nan 8.210 nan 0.000 0.418 144 V N 0.774 120.716 119.914 0.047 0.000 2.569 144 V HA 0.706 4.770 4.120 -0.094 0.000 0.301 144 V C 0.306 176.435 176.094 0.058 0.000 1.044 144 V CA -0.300 62.013 62.300 0.022 0.000 0.874 144 V CB 0.570 32.378 31.823 -0.026 0.000 1.002 144 V HN 0.618 nan 8.190 nan 0.000 0.424 145 G N 4.593 113.430 108.800 0.061 0.000 2.598 145 G HA2 -0.183 3.720 3.960 -0.094 0.000 0.244 145 G HA3 -0.183 3.720 3.960 -0.094 0.000 0.244 145 G C -0.004 174.984 174.900 0.147 0.000 1.302 145 G CA 0.347 45.491 45.100 0.074 0.000 0.903 145 G HN 0.694 nan 8.290 nan 0.000 0.575 146 D N 0.989 121.475 120.400 0.144 0.000 2.398 146 D HA 0.193 4.777 4.640 -0.094 0.000 0.210 146 D C 0.859 177.332 176.300 0.288 0.000 1.094 146 D CA 0.730 54.865 54.000 0.225 0.000 0.839 146 D CB 0.661 41.537 40.800 0.128 0.000 0.963 146 D HN 0.549 nan 8.370 nan 0.000 0.506 147 Q N 0.421 120.260 119.800 0.065 0.000 2.387 147 Q HA 0.492 4.775 4.340 -0.094 0.000 0.273 147 Q C -0.419 175.081 176.000 -0.834 0.000 1.089 147 Q CA -0.692 54.926 55.803 -0.307 0.000 0.824 147 Q CB 2.692 31.332 28.738 -0.164 0.000 1.367 147 Q HN 0.041 nan 8.270 nan 0.000 0.443 148 I N 1.599 121.330 120.570 -1.399 0.000 2.696 148 I HA 0.244 4.358 4.170 -0.094 0.000 0.284 148 I C -0.393 175.432 176.117 -0.488 0.000 1.129 148 I CA 0.426 60.985 61.300 -1.235 0.000 1.410 148 I CB 0.506 37.907 38.000 -0.999 0.000 1.399 148 I HN 0.884 nan 8.210 nan 0.000 0.579 149 S N 5.061 120.550 115.700 -0.352 0.000 2.704 149 S HA 0.353 4.767 4.470 -0.094 0.000 0.296 149 S C 0.492 175.011 174.600 -0.136 0.000 1.138 149 S CA -0.681 57.382 58.200 -0.228 0.000 0.875 149 S CB 1.136 64.136 63.200 -0.333 0.000 1.151 149 S HN 0.658 nan 8.310 nan 0.000 0.500 150 F N 0.039 119.939 119.950 -0.084 0.000 2.333 150 F HA 0.241 4.713 4.527 -0.090 0.000 0.300 150 F C 2.088 177.873 175.800 -0.026 0.000 1.083 150 F CA 0.664 58.655 58.000 -0.015 0.000 1.395 150 F CB -0.992 37.892 39.000 -0.195 0.000 1.056 150 F HN 0.636 nan 8.300 nan 0.000 0.529 151 A N 0.627 123.068 122.820 -0.632 0.000 2.015 151 A HA -0.126 4.138 4.320 -0.094 0.000 0.219 151 A C 2.021 179.500 177.584 -0.174 0.000 1.163 151 A CA 1.558 53.356 52.037 -0.398 0.000 0.646 151 A CB -0.857 17.845 19.000 -0.497 0.000 0.806 151 A HN 0.467 nan 8.150 nan 0.000 0.448 152 D N -1.012 119.278 120.400 -0.184 0.000 2.117 152 D HA -0.155 4.429 4.640 -0.094 0.000 0.198 152 D C 1.616 177.810 176.300 -0.178 0.000 0.982 152 D CA 1.466 55.389 54.000 -0.128 0.000 0.828 152 D CB -0.259 40.399 40.800 -0.236 0.000 0.967 152 D HN 0.604 nan 8.370 nan 0.000 0.464 153 Y N 0.495 120.766 120.300 -0.049 0.000 2.181 153 Y HA -0.097 4.397 4.550 -0.093 0.000 0.288 153 Y C 2.075 177.945 175.900 -0.051 0.000 1.146 153 Y CA 0.169 58.232 58.100 -0.062 0.000 1.164 153 Y CB -0.267 38.138 38.460 -0.092 0.000 0.982 153 Y HN -0.409 nan 8.280 nan 0.000 0.515 154 N N 0.436 119.195 118.700 0.098 0.000 2.142 154 N HA -0.113 4.571 4.740 -0.094 0.000 0.186 154 N C 2.133 177.621 175.510 -0.037 0.000 1.023 154 N CA 0.086 53.156 53.050 0.033 0.000 0.852 154 N CB 0.255 38.768 38.487 0.043 0.000 0.998 154 N HN 0.140 nan 8.380 nan 0.000 0.424 155 L N 1.320 122.492 121.223 -0.084 0.000 2.056 155 L HA -0.122 4.161 4.340 -0.094 0.000 0.207 155 L C 1.985 178.811 176.870 -0.073 0.000 1.078 155 L CA 1.121 55.851 54.840 -0.183 0.000 0.749 155 L CB -0.739 41.185 42.059 -0.223 0.000 0.901 155 L HN -0.013 nan 8.230 nan 0.000 0.433 156 L N -0.042 121.188 121.223 0.011 0.000 2.012 156 L HA -0.257 4.027 4.340 -0.094 0.000 0.210 156 L C 2.198 179.078 176.870 0.018 0.000 1.073 156 L CA 2.385 57.231 54.840 0.010 0.000 0.748 156 L CB -1.070 40.953 42.059 -0.060 0.000 0.891 156 L HN 0.530 nan 8.230 nan 0.000 0.431 157 D N -1.192 119.226 120.400 0.030 0.000 2.117 157 D HA -0.240 4.343 4.640 -0.094 0.000 0.197 157 D C 2.166 178.476 176.300 0.016 0.000 0.987 157 D CA 1.400 55.432 54.000 0.052 0.000 0.829 157 D CB -0.166 40.673 40.800 0.066 0.000 0.961 157 D HN 0.304 nan 8.370 nan 0.000 0.460 158 L N 0.103 121.316 121.223 -0.017 0.000 2.042 158 L HA -0.082 4.202 4.340 -0.094 0.000 0.210 158 L C 2.148 179.071 176.870 0.087 0.000 1.076 158 L CA 1.478 56.316 54.840 -0.003 0.000 0.749 158 L CB -0.434 41.572 42.059 -0.089 0.000 0.893 158 L HN 0.193 nan 8.230 nan 0.000 0.432 159 L N -1.492 119.741 121.223 0.017 0.000 2.027 159 L HA -0.231 4.053 4.340 -0.094 0.000 0.206 159 L C 2.509 179.435 176.870 0.093 0.000 1.074 159 L CA 1.258 56.130 54.840 0.054 0.000 0.745 159 L CB -0.629 41.451 42.059 0.034 0.000 0.898 159 L HN 0.290 nan 8.230 nan 0.000 0.433 160 L N 0.280 121.543 121.223 0.067 0.000 2.012 160 L HA -0.235 4.048 4.340 -0.094 0.000 0.210 160 L C 2.581 179.482 176.870 0.051 0.000 1.073 160 L CA 1.607 56.491 54.840 0.074 0.000 0.748 160 L CB -0.586 41.531 42.059 0.096 0.000 0.891 160 L HN 0.365 nan 8.230 nan 0.000 0.431 161 I N -3.413 117.149 120.570 -0.013 0.000 2.614 161 I HA -0.223 3.891 4.170 -0.094 0.000 0.258 161 I C 2.076 178.068 176.117 -0.207 0.000 1.189 161 I CA 1.411 62.630 61.300 -0.136 0.000 1.462 161 I CB -0.548 37.262 38.000 -0.317 0.000 1.092 161 I HN 0.216 nan 8.210 nan 0.000 0.442 162 H N 0.945 119.999 119.070 -0.027 0.000 2.482 162 H HA 0.072 4.575 4.556 -0.088 0.000 0.286 162 H C 2.059 177.452 175.328 0.108 0.000 1.017 162 H CA 0.943 57.036 56.048 0.075 0.000 1.322 162 H CB 0.177 29.989 29.762 0.084 0.000 1.426 162 H HN 0.272 nan 8.280 nan 0.000 0.546 163 E N 0.243 120.535 120.200 0.152 0.000 2.150 163 E HA -0.093 4.201 4.350 -0.094 0.000 0.193 163 E C 2.243 178.903 176.600 0.099 0.000 0.985 163 E CA 0.494 56.970 56.400 0.126 0.000 0.814 163 E CB -0.002 29.760 29.700 0.104 0.000 0.752 163 E HN 0.278 nan 8.360 nan 0.000 0.466 164 V N 1.181 121.141 119.914 0.076 0.000 2.379 164 V HA -0.208 3.856 4.120 -0.094 0.000 0.245 164 V C 2.468 178.613 176.094 0.085 0.000 1.044 164 V CA 1.281 63.621 62.300 0.066 0.000 1.036 164 V CB -0.466 31.384 31.823 0.045 0.000 0.664 164 V HN 0.180 nan 8.190 nan 0.000 0.453 165 L N 0.724 122.006 121.223 0.098 0.000 2.017 165 L HA 0.113 4.397 4.340 -0.094 0.000 0.208 165 L C 1.264 178.221 176.870 0.145 0.000 1.073 165 L CA 2.234 57.157 54.840 0.138 0.000 0.745 165 L CB -0.357 41.797 42.059 0.159 0.000 0.894 165 L HN 0.226 nan 8.230 nan 0.000 0.432 166 A N -0.366 122.552 122.820 0.163 0.000 2.893 166 A HA 0.605 4.868 4.320 -0.094 0.000 0.333 166 A C -2.560 175.105 177.584 0.136 0.000 1.152 166 A CA -1.258 50.873 52.037 0.157 0.000 0.782 166 A CB -0.218 18.907 19.000 0.208 0.000 1.108 166 A HN 0.113 nan 8.150 nan 0.000 0.469 167 P HA 0.209 nan 4.420 nan 0.000 0.261 167 P C 1.203 178.555 177.300 0.086 0.000 1.173 167 P CA 2.292 65.445 63.100 0.088 0.000 0.760 167 P CB 0.665 32.407 31.700 0.068 0.000 0.783 168 G N 2.604 111.457 108.800 0.088 0.000 2.159 168 G HA2 -0.366 3.537 3.960 -0.094 0.000 0.256 168 G HA3 -0.366 3.537 3.960 -0.094 0.000 0.256 168 G C 1.101 176.063 174.900 0.103 0.000 0.977 168 G CA 0.191 45.340 45.100 0.081 0.000 0.652 168 G HN 0.710 nan 8.290 nan 0.000 0.531 169 C N -0.698 118.685 119.300 0.138 0.000 2.437 169 C HA 0.411 4.815 4.460 -0.094 0.000 0.283 169 C C 2.348 177.488 174.990 0.251 0.000 1.424 169 C CA 1.062 60.189 59.018 0.183 0.000 1.782 169 C CB -1.046 26.820 27.740 0.210 0.000 1.833 169 C HN 0.458 nan 8.230 nan 0.000 0.532 170 L N 0.729 122.083 121.223 0.218 0.000 2.607 170 L HA 0.124 4.408 4.340 -0.094 0.000 0.228 170 L C 1.745 178.737 176.870 0.203 0.000 1.123 170 L CA 0.349 55.357 54.840 0.280 0.000 0.890 170 L CB -0.527 41.649 42.059 0.196 0.000 1.103 170 L HN 0.193 nan 8.230 nan 0.000 0.468 171 D N 1.450 121.915 120.400 0.108 0.000 2.149 171 D HA -0.163 4.420 4.640 -0.094 0.000 0.198 171 D C 2.141 178.413 176.300 -0.045 0.000 0.990 171 D CA 1.435 55.455 54.000 0.034 0.000 0.839 171 D CB 0.195 41.005 40.800 0.016 0.000 0.948 171 D HN 0.288 nan 8.370 nan 0.000 0.460 172 A N -0.524 122.197 122.820 -0.165 0.000 2.206 172 A HA 0.032 4.295 4.320 -0.094 0.000 0.211 172 A C 0.189 177.408 177.584 -0.609 0.000 1.158 172 A CA 0.151 51.928 52.037 -0.434 0.000 0.761 172 A CB -0.292 18.321 19.000 -0.645 0.000 0.801 172 A HN 0.074 nan 8.150 nan 0.000 0.473 173 F N 0.114 120.073 119.950 0.015 0.000 2.363 173 F HA 0.326 4.801 4.527 -0.087 0.000 0.366 173 F C -1.589 174.220 175.800 0.015 0.000 1.083 173 F CA -2.491 55.516 58.000 0.013 0.000 1.176 173 F CB 1.268 40.279 39.000 0.019 0.000 1.432 173 F HN 0.005 nan 8.300 nan 0.000 0.482 174 P HA -0.213 nan 4.420 nan 0.000 0.216 174 P C 1.660 179.014 177.300 0.091 0.000 1.153 174 P CA 1.651 64.799 63.100 0.080 0.000 0.858 174 P CB 0.531 32.255 31.700 0.040 0.000 0.789 175 L N -2.164 119.117 121.223 0.097 0.000 2.072 175 L HA -0.068 4.216 4.340 -0.094 0.000 0.205 175 L C 2.509 179.431 176.870 0.086 0.000 1.079 175 L CA 0.781 55.661 54.840 0.068 0.000 0.752 175 L CB -0.664 41.413 42.059 0.031 0.000 0.906 175 L HN -0.413 nan 8.230 nan 0.000 0.436 176 L N -0.581 120.702 121.223 0.100 0.000 2.046 176 L HA -0.148 4.136 4.340 -0.094 0.000 0.208 176 L C 2.788 179.759 176.870 0.167 0.000 1.077 176 L CA 0.579 55.478 54.840 0.098 0.000 0.747 176 L CB -0.177 41.913 42.059 0.053 0.000 0.896 176 L HN 0.094 nan 8.230 nan 0.000 0.432 177 S N -0.040 115.750 115.700 0.150 0.000 2.359 177 S HA -0.199 4.215 4.470 -0.094 0.000 0.224 177 S C 2.147 176.803 174.600 0.093 0.000 1.035 177 S CA 1.344 59.615 58.200 0.118 0.000 1.018 177 S CB -0.311 62.950 63.200 0.102 0.000 0.876 177 S HN 0.516 nan 8.310 nan 0.000 0.448 178 A N 0.230 123.103 122.820 0.089 0.000 1.930 178 A HA -0.121 4.143 4.320 -0.094 0.000 0.217 178 A C 1.618 179.240 177.584 0.065 0.000 1.175 178 A CA 0.585 52.657 52.037 0.058 0.000 0.627 178 A CB -0.452 18.575 19.000 0.045 0.000 0.815 178 A HN 0.253 nan 8.150 nan 0.000 0.443 179 Y N 0.798 121.074 120.300 -0.040 0.000 2.145 179 Y HA -0.183 4.318 4.550 -0.082 0.000 0.286 179 Y C 1.884 177.748 175.900 -0.060 0.000 1.145 179 Y CA 0.022 58.081 58.100 -0.069 0.000 1.148 179 Y CB 0.081 38.502 38.460 -0.064 0.000 0.981 179 Y HN -0.459 nan 8.280 nan 0.000 0.507 180 V N 0.880 120.803 119.914 0.014 0.000 2.287 180 V HA -0.277 3.786 4.120 -0.094 0.000 0.248 180 V C 2.090 178.122 176.094 -0.102 0.000 1.053 180 V CA 0.509 62.763 62.300 -0.077 0.000 1.027 180 V CB -0.735 31.110 31.823 0.038 0.000 0.646 180 V HN 0.089 nan 8.190 nan 0.000 0.447 181 G N -0.771 108.000 108.800 -0.048 0.000 2.421 181 G HA2 -0.294 3.609 3.960 -0.094 0.000 0.216 181 G HA3 -0.294 3.609 3.960 -0.094 0.000 0.216 181 G C 1.715 176.568 174.900 -0.079 0.000 1.171 181 G CA 0.959 46.032 45.100 -0.044 0.000 0.775 181 G HN 0.418 nan 8.290 nan 0.000 0.543 182 R N -0.564 119.870 120.500 -0.110 0.000 2.070 182 R HA -0.024 4.259 4.340 -0.094 0.000 0.233 182 R C 2.516 178.714 176.300 -0.169 0.000 1.137 182 R CA 1.269 57.288 56.100 -0.136 0.000 0.945 182 R CB -0.388 29.812 30.300 -0.166 0.000 0.845 182 R HN 0.309 nan 8.270 nan 0.000 0.430 183 L N 0.455 121.514 121.223 -0.274 0.000 2.093 183 L HA -0.064 4.219 4.340 -0.094 0.000 0.208 183 L C 2.366 179.152 176.870 -0.141 0.000 1.085 183 L CA 1.511 56.199 54.840 -0.253 0.000 0.755 183 L CB -0.462 41.328 42.059 -0.447 0.000 0.904 183 L HN 0.104 nan 8.230 nan 0.000 0.435 184 S N -0.832 114.794 115.700 -0.124 0.000 2.447 184 S HA -0.075 4.338 4.470 -0.094 0.000 0.233 184 S C 2.005 176.582 174.600 -0.037 0.000 1.006 184 S CA 0.886 59.047 58.200 -0.065 0.000 0.957 184 S CB -0.226 62.944 63.200 -0.050 0.000 0.773 184 S HN 0.487 nan 8.310 nan 0.000 0.507 185 A N 1.173 123.967 122.820 -0.043 0.000 2.169 185 A HA 0.129 4.393 4.320 -0.094 0.000 0.212 185 A C 0.921 178.500 177.584 -0.009 0.000 1.153 185 A CA 0.007 52.031 52.037 -0.023 0.000 0.756 185 A CB -0.120 18.863 19.000 -0.029 0.000 0.813 185 A HN 0.361 nan 8.150 nan 0.000 0.471 186 R N 1.033 121.529 120.500 -0.007 0.000 2.480 186 R HA 0.055 4.338 4.340 -0.094 0.000 0.303 186 R C -1.374 174.945 176.300 0.031 0.000 0.985 186 R CA -0.749 55.362 56.100 0.019 0.000 1.051 186 R CB 0.248 30.568 30.300 0.033 0.000 0.935 186 R HN 0.303 nan 8.270 nan 0.000 0.410 187 P HA -0.300 nan 4.420 nan 0.000 0.218 187 P C 0.255 177.587 177.300 0.052 0.000 1.165 187 P CA 1.765 64.887 63.100 0.037 0.000 0.922 187 P CB 0.136 31.856 31.700 0.033 0.000 0.794 188 K N -1.113 119.323 120.400 0.060 0.000 2.097 188 K HA -0.113 4.151 4.320 -0.094 0.000 0.206 188 K C 2.322 178.986 176.600 0.106 0.000 1.049 188 K CA 0.921 57.255 56.287 0.078 0.000 0.933 188 K CB -0.701 31.839 32.500 0.067 0.000 0.717 188 K HN 0.091 nan 8.250 nan 0.000 0.442 189 L N 2.032 123.308 121.223 0.088 0.000 2.072 189 L HA -0.103 4.181 4.340 -0.094 0.000 0.205 189 L C 2.301 179.231 176.870 0.099 0.000 1.079 189 L CA 1.729 56.630 54.840 0.102 0.000 0.752 189 L CB -0.398 41.708 42.059 0.079 0.000 0.906 189 L HN 0.012 nan 8.230 nan 0.000 0.436 190 K N -0.688 119.747 120.400 0.058 0.000 2.063 190 K HA -0.179 4.084 4.320 -0.094 0.000 0.208 190 K C 1.963 178.588 176.600 0.041 0.000 1.048 190 K CA 1.416 57.722 56.287 0.033 0.000 0.928 190 K CB -0.192 32.321 32.500 0.022 0.000 0.713 190 K HN 0.418 nan 8.250 nan 0.000 0.442 191 A N 0.610 123.472 122.820 0.069 0.000 1.898 191 A HA -0.150 4.114 4.320 -0.094 0.000 0.216 191 A C 1.998 179.630 177.584 0.081 0.000 1.181 191 A CA 1.296 53.374 52.037 0.068 0.000 0.620 191 A CB -0.805 18.243 19.000 0.081 0.000 0.819 191 A HN 0.509 nan 8.150 nan 0.000 0.442 192 F N 0.716 120.662 119.950 -0.006 0.000 2.102 192 F HA -0.130 4.340 4.527 -0.094 0.000 0.298 192 F C 1.847 177.600 175.800 -0.078 0.000 1.105 192 F CA 1.740 59.737 58.000 -0.005 0.000 1.239 192 F CB -0.289 38.717 39.000 0.010 0.000 0.991 192 F HN 0.123 nan 8.300 nan 0.000 0.474 193 L N -0.262 120.864 121.223 -0.160 0.000 2.353 193 L HA -0.153 4.130 4.340 -0.094 0.000 0.220 193 L C 2.289 179.081 176.870 -0.130 0.000 1.133 193 L CA 0.929 55.528 54.840 -0.403 0.000 0.798 193 L CB -0.890 41.012 42.059 -0.261 0.000 0.922 193 L HN 0.300 nan 8.230 nan 0.000 0.445 194 A N -0.929 121.847 122.820 -0.074 0.000 2.303 194 A HA 0.106 4.370 4.320 -0.094 0.000 0.217 194 A C 1.251 178.819 177.584 -0.026 0.000 1.205 194 A CA 0.194 52.223 52.037 -0.014 0.000 0.875 194 A CB -0.019 18.980 19.000 -0.003 0.000 0.910 194 A HN 0.363 nan 8.150 nan 0.000 0.501 195 S N -0.113 115.534 115.700 -0.088 0.000 2.585 195 S HA 0.325 4.739 4.470 -0.094 0.000 0.273 195 S C -1.805 172.753 174.600 -0.068 0.000 1.339 195 S CA -0.782 57.365 58.200 -0.089 0.000 1.028 195 S CB 0.913 64.030 63.200 -0.139 0.000 0.906 195 S HN 0.030 nan 8.310 nan 0.000 0.528 196 P HA -0.116 nan 4.420 nan 0.000 0.216 196 P C 0.876 178.151 177.300 -0.041 0.000 1.150 196 P CA 1.017 64.096 63.100 -0.034 0.000 0.837 196 P CB 0.062 31.747 31.700 -0.025 0.000 0.786 197 E N -0.981 119.188 120.200 -0.051 0.000 2.265 197 E HA -0.199 4.094 4.350 -0.094 0.000 0.196 197 E C 1.626 178.217 176.600 -0.015 0.000 0.996 197 E CA 1.046 57.435 56.400 -0.018 0.000 0.832 197 E CB -0.498 29.212 29.700 0.017 0.000 0.756 197 E HN 0.478 nan 8.360 nan 0.000 0.491 198 Y N 1.295 121.441 120.300 -0.256 0.000 2.351 198 Y HA -0.100 4.393 4.550 -0.095 0.000 0.291 198 Y C 2.624 178.457 175.900 -0.111 0.000 1.153 198 Y CA 0.194 58.151 58.100 -0.239 0.000 1.193 198 Y CB -0.191 37.945 38.460 -0.541 0.000 1.187 198 Y HN -0.283 nan 8.280 nan 0.000 0.524 199 V N 2.140 122.034 119.914 -0.034 0.000 2.392 199 V HA -0.261 3.803 4.120 -0.094 0.000 0.249 199 V C 2.389 178.418 176.094 -0.109 0.000 1.059 199 V CA 1.395 63.657 62.300 -0.062 0.000 1.051 199 V CB -0.778 31.058 31.823 0.022 0.000 0.658 199 V HN 0.255 nan 8.190 nan 0.000 0.455 200 N N 0.405 119.055 118.700 -0.084 0.000 2.383 200 N HA 0.194 4.877 4.740 -0.094 0.000 0.192 200 N C 0.248 175.714 175.510 -0.073 0.000 1.141 200 N CA 0.429 53.440 53.050 -0.065 0.000 0.851 200 N CB -0.131 38.333 38.487 -0.038 0.000 0.976 200 N HN 0.434 nan 8.380 nan 0.000 0.465 201 L N 2.893 124.046 121.223 -0.115 0.000 2.309 201 L HA 0.432 4.715 4.340 -0.094 0.000 0.282 201 L C -2.077 174.722 176.870 -0.118 0.000 1.036 201 L CA -1.810 52.975 54.840 -0.092 0.000 0.806 201 L CB 1.230 43.247 42.059 -0.071 0.000 1.220 201 L HN -0.467 nan 8.230 nan 0.000 0.429 202 P HA 0.088 nan 4.420 nan 0.000 0.274 202 P C 0.698 177.959 177.300 -0.065 0.000 1.237 202 P CA -0.430 62.623 63.100 -0.079 0.000 0.793 202 P CB 0.675 32.335 31.700 -0.068 0.000 0.977 203 I N 1.164 121.696 120.570 -0.062 0.000 2.202 203 I HA -0.168 3.945 4.170 -0.094 0.000 0.242 203 I C 0.800 176.943 176.117 0.043 0.000 1.091 203 I CA 0.871 62.162 61.300 -0.015 0.000 1.368 203 I CB 0.026 38.027 38.000 0.003 0.000 1.058 203 I HN 0.199 nan 8.210 nan 0.000 0.410 204 N N -0.483 118.211 118.700 -0.010 0.000 2.362 204 N HA 0.327 5.011 4.740 -0.094 0.000 0.299 204 N C 0.638 176.126 175.510 -0.037 0.000 1.170 204 N CA -0.180 52.868 53.050 -0.003 0.000 0.825 204 N CB 1.430 39.798 38.487 -0.199 0.000 1.299 204 N HN -0.014 nan 8.380 nan 0.000 0.502 205 G N -0.153 108.684 108.800 0.061 0.000 2.776 205 G HA2 -0.187 3.716 3.960 -0.094 0.000 0.209 205 G HA3 -0.187 3.716 3.960 -0.094 0.000 0.209 205 G C 0.593 175.466 174.900 -0.046 0.000 1.145 205 G CA 0.438 45.533 45.100 -0.009 0.000 0.791 205 G HN 0.720 nan 8.290 nan 0.000 0.530 206 N N -0.820 117.801 118.700 -0.132 0.000 2.204 206 N HA 0.201 4.885 4.740 -0.094 0.000 0.219 206 N C 1.455 176.838 175.510 -0.212 0.000 1.151 206 N CA 0.304 53.253 53.050 -0.168 0.000 0.867 206 N CB 0.039 38.389 38.487 -0.228 0.000 1.043 206 N HN 0.279 nan 8.380 nan 0.000 0.516 207 G N 0.306 108.987 108.800 -0.198 0.000 2.220 207 G HA2 -0.352 3.552 3.960 -0.094 0.000 0.269 207 G HA3 -0.352 3.552 3.960 -0.094 0.000 0.269 207 G C -0.131 174.612 174.900 -0.262 0.000 0.977 207 G CA 0.671 45.658 45.100 -0.188 0.000 0.634 207 G HN 0.509 nan 8.290 nan 0.000 0.539 208 K N 0.652 120.818 120.400 -0.390 0.000 2.118 208 K HA 0.614 4.878 4.320 -0.094 0.000 0.264 208 K C 0.593 176.913 176.600 -0.467 0.000 1.000 208 K CA 0.086 56.026 56.287 -0.578 0.000 0.929 208 K CB 0.832 32.792 32.500 -0.900 0.000 1.021 208 K HN 0.714 nan 8.250 nan 0.000 0.463 209 Q N 0.000 119.548 119.800 -0.419 0.000 2.315 209 Q HA 0.000 4.284 4.340 -0.094 0.000 0.214 209 Q CA 0.000 55.720 55.803 -0.138 0.000 1.022 209 Q CB 0.000 28.695 28.738 -0.072 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481