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 3gee_1_A DATA FIRST_RESID 9 DATA SEQUENCE PVPGHPIAAI ATPVGVGALA IVRISGAGVL DLADRVFRKV HGSGKLAEAA DATA SEQUENCE GYTAHFGRLY DGEEMVDEVI ALVFRAPRSF TAEQMVEFTC HGGPVVVGRV DATA SEQUENCE LRLMLDNGCR LAEPGEFTRR AFLNGRIDLL QAEAIGEMIH ARTESAYRTA DATA SEQUENCE VSQMKGDLSV RLGGLREQLI RSCALIELEL DFSEEDVEFQ SRDELTMQIE DATA SEQUENCE TLRSEVNRLI DSYQHGRIVS EGVSTVIAGK PNAGKSTLLN TLLXXXXXXX DATA SEQUENCE XXXXXXXXXX XEECFIHDKT MFRLTDXXXX XXXXXXXXXX XXXXXXMKMA DATA SEQUENCE EADLILYLLD LGTERLDDEL TEIRELKAAH PAAKFLTVAN KLDRAANADA DATA SEQUENCE LIRAIADGTG TEVIGISALN GDGIDTLKQH MGDLVKNLDK LHEASVLVTS DATA SEQUENCE LRHYEALRNA SDALQNALEL IAHESETELI AFELRAALDY VGQITGKVVN DATA SEQUENCE EEVLNTIFDK FCIGK 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.276 177.300 -0.041 0.000 1.155 9 P CA 0.000 63.075 63.100 -0.042 0.000 0.800 9 P CB 0.000 31.680 31.700 -0.034 0.000 0.726 10 V N 3.077 122.967 119.914 -0.039 0.000 2.800 10 V HA -0.033 4.084 4.120 -0.005 0.000 0.299 10 V C -1.269 174.801 176.094 -0.040 0.000 1.151 10 V CA -0.242 62.037 62.300 -0.036 0.000 1.297 10 V CB -0.817 30.985 31.823 -0.035 0.000 0.835 10 V HN 0.294 nan 8.190 nan 0.000 0.484 11 P HA 0.383 nan 4.420 nan 0.000 0.277 11 P C 0.256 177.533 177.300 -0.038 0.000 1.240 11 P CA -0.019 63.058 63.100 -0.037 0.000 0.798 11 P CB 1.151 32.832 31.700 -0.031 0.000 0.979 12 G N 0.446 109.222 108.800 -0.039 0.000 2.557 12 G HA2 0.136 4.093 3.960 -0.005 0.000 0.292 12 G HA3 0.136 4.093 3.960 -0.005 0.000 0.292 12 G C -0.359 174.541 174.900 0.001 0.000 1.237 12 G CA -0.333 44.753 45.100 -0.023 0.000 0.978 12 G HN 0.671 nan 8.290 nan 0.000 0.498 13 H N 0.997 120.033 119.070 -0.057 0.000 3.001 13 H HA 0.072 4.625 4.556 -0.005 0.000 0.334 13 H C -1.775 173.525 175.328 -0.046 0.000 1.034 13 H CA -0.871 55.151 56.048 -0.044 0.000 1.420 13 H CB 1.090 30.826 29.762 -0.043 0.000 1.405 13 H HN 0.094 nan 8.280 nan 0.000 0.593 14 P HA 0.038 nan 4.420 nan 0.000 0.263 14 P C -0.250 177.186 177.300 0.226 0.000 1.195 14 P CA 0.469 63.629 63.100 0.101 0.000 0.762 14 P CB 0.193 31.910 31.700 0.028 0.000 0.799 15 I N -0.125 120.505 120.570 0.100 0.000 2.689 15 I HA 0.876 5.043 4.170 -0.005 0.000 0.299 15 I C -0.975 175.226 176.117 0.140 0.000 1.059 15 I CA -1.488 59.842 61.300 0.051 0.000 1.055 15 I CB 2.608 40.524 38.000 -0.139 0.000 1.243 15 I HN 0.236 nan 8.210 nan 0.000 0.425 16 A N 3.851 126.772 122.820 0.168 0.000 2.423 16 A HA 1.038 5.355 4.320 -0.005 0.000 0.304 16 A C -0.750 176.990 177.584 0.260 0.000 1.104 16 A CA -0.383 51.800 52.037 0.243 0.000 0.757 16 A CB 1.798 20.902 19.000 0.173 0.000 1.313 16 A HN 1.593 nan 8.150 nan 0.000 0.423 17 A N 0.975 123.955 122.820 0.267 0.000 2.582 17 A HA 0.562 4.879 4.320 -0.005 0.000 0.297 17 A C -0.901 176.748 177.584 0.109 0.000 1.059 17 A CA -0.591 51.571 52.037 0.208 0.000 0.705 17 A CB 0.495 19.697 19.000 0.338 0.000 1.279 17 A HN 0.821 nan 8.150 nan 0.000 0.404 18 I N 1.788 122.406 120.570 0.080 0.000 2.598 18 I HA 0.238 4.405 4.170 -0.005 0.000 0.284 18 I C 1.258 177.381 176.117 0.009 0.000 1.140 18 I CA 0.719 62.045 61.300 0.044 0.000 1.420 18 I CB 0.948 38.975 38.000 0.044 0.000 1.387 18 I HN 0.829 nan 8.210 nan 0.000 0.553 19 A N 5.037 127.837 122.820 -0.034 0.000 2.288 19 A HA 0.141 4.458 4.320 -0.005 0.000 0.216 19 A C 0.983 178.526 177.584 -0.068 0.000 1.199 19 A CA 0.151 52.130 52.037 -0.096 0.000 0.891 19 A CB 0.017 18.905 19.000 -0.187 0.000 0.923 19 A HN 0.758 nan 8.150 nan 0.000 0.500 20 T N -1.287 113.247 114.554 -0.032 0.000 2.944 20 T HA 0.601 4.948 4.350 -0.005 0.000 0.284 20 T C -2.853 171.844 174.700 -0.005 0.000 1.010 20 T CA -1.953 60.134 62.100 -0.022 0.000 1.025 20 T CB 0.783 69.645 68.868 -0.010 0.000 1.079 20 T HN -0.023 nan 8.240 nan 0.000 0.516 21 P HA 0.266 nan 4.420 nan 0.000 0.269 21 P C -0.430 176.879 177.300 0.014 0.000 1.209 21 P CA -0.606 62.498 63.100 0.007 0.000 0.776 21 P CB 0.177 31.880 31.700 0.003 0.000 0.876 22 V N 1.918 121.844 119.914 0.020 0.000 2.788 22 V HA 0.422 4.539 4.120 -0.005 0.000 0.307 22 V C 1.171 177.277 176.094 0.019 0.000 1.069 22 V CA 1.361 63.674 62.300 0.022 0.000 1.173 22 V CB -0.351 31.486 31.823 0.024 0.000 0.925 22 V HN 1.099 nan 8.190 nan 0.000 0.492 23 G N 3.277 112.089 108.800 0.019 0.000 2.270 23 G HA2 0.113 4.070 3.960 -0.005 0.000 0.268 23 G HA3 0.113 4.070 3.960 -0.005 0.000 0.268 23 G C -1.270 173.642 174.900 0.020 0.000 1.312 23 G CA -0.346 44.764 45.100 0.017 0.000 1.050 23 G HN 0.804 nan 8.290 nan 0.000 0.474 24 V N 1.335 121.260 119.914 0.018 0.000 2.417 24 V HA 0.831 4.948 4.120 -0.005 0.000 0.291 24 V C 0.882 176.989 176.094 0.022 0.000 1.024 24 V CA 0.754 63.067 62.300 0.021 0.000 0.861 24 V CB 0.768 32.601 31.823 0.017 0.000 0.985 24 V HN 1.906 nan 8.190 nan 0.000 0.436 25 G N 2.380 111.198 108.800 0.030 0.000 2.645 25 G HA2 0.592 4.549 3.960 -0.005 0.000 0.292 25 G HA3 0.592 4.549 3.960 -0.005 0.000 0.292 25 G C 0.487 175.415 174.900 0.048 0.000 1.415 25 G CA 0.134 45.253 45.100 0.031 0.000 0.785 25 G HN 0.779 nan 8.290 nan 0.000 0.483 26 A N -0.967 121.881 122.820 0.047 0.000 1.902 26 A HA 0.384 4.701 4.320 -0.005 0.000 0.217 26 A C 0.947 178.575 177.584 0.073 0.000 1.181 26 A CA 1.124 53.202 52.037 0.067 0.000 0.623 26 A CB -0.501 18.529 19.000 0.049 0.000 0.818 26 A HN 0.567 nan 8.150 nan 0.000 0.443 27 L N -2.773 118.476 121.223 0.043 0.000 2.393 27 L HA 0.737 5.074 4.340 -0.005 0.000 0.260 27 L C -0.342 176.545 176.870 0.028 0.000 1.002 27 L CA -0.616 54.240 54.840 0.027 0.000 0.818 27 L CB 2.250 44.313 42.059 0.006 0.000 1.369 27 L HN 0.199 nan 8.230 nan 0.000 0.412 28 A N 1.806 124.644 122.820 0.031 0.000 2.527 28 A HA 0.916 5.233 4.320 -0.005 0.000 0.293 28 A C -1.247 176.359 177.584 0.037 0.000 1.117 28 A CA -0.491 51.565 52.037 0.031 0.000 0.723 28 A CB 1.660 20.684 19.000 0.040 0.000 1.313 28 A HN 0.600 nan 8.150 nan 0.000 0.411 29 I N 1.288 121.875 120.570 0.028 0.000 2.410 29 I HA 0.346 4.513 4.170 -0.005 0.000 0.286 29 I C -0.847 175.297 176.117 0.045 0.000 1.009 29 I CA -0.772 60.550 61.300 0.037 0.000 1.111 29 I CB 1.897 39.893 38.000 -0.006 0.000 1.262 29 I HN 0.286 nan 8.210 nan 0.000 0.443 30 V N 6.859 126.837 119.914 0.108 0.000 2.406 30 V HA 0.407 4.524 4.120 -0.005 0.000 0.272 30 V C 0.096 176.282 176.094 0.153 0.000 1.043 30 V CA -0.513 61.864 62.300 0.127 0.000 0.915 30 V CB 1.180 33.098 31.823 0.157 0.000 0.988 30 V HN 0.778 nan 8.190 nan 0.000 0.466 31 R N 5.593 126.133 120.500 0.066 0.000 2.393 31 R HA 0.807 5.144 4.340 -0.005 0.000 0.315 31 R C -0.750 175.660 176.300 0.183 0.000 0.952 31 R CA -0.629 55.490 56.100 0.033 0.000 0.842 31 R CB 1.463 31.645 30.300 -0.196 0.000 1.163 31 R HN 0.734 nan 8.270 nan 0.000 0.450 32 I N -0.662 120.050 120.570 0.236 0.000 2.562 32 I HA 0.766 4.933 4.170 -0.005 0.000 0.301 32 I C -0.781 175.497 176.117 0.269 0.000 1.003 32 I CA -0.657 60.820 61.300 0.295 0.000 1.127 32 I CB 2.424 40.579 38.000 0.259 0.000 1.304 32 I HN 0.676 nan 8.210 nan 0.000 0.446 33 S N 3.116 118.969 115.700 0.255 0.000 2.550 33 S HA 0.942 5.409 4.470 -0.005 0.000 0.270 33 S C -0.464 174.178 174.600 0.070 0.000 1.145 33 S CA 0.298 58.603 58.200 0.174 0.000 0.852 33 S CB 1.473 64.831 63.200 0.263 0.000 1.119 33 S HN 1.869 nan 8.310 nan 0.000 0.465 34 G N 1.260 110.082 108.800 0.037 0.000 2.373 34 G HA2 0.454 4.411 3.960 -0.005 0.000 0.634 34 G HA3 0.454 4.411 3.960 -0.005 0.000 0.634 34 G C -0.189 174.706 174.900 -0.008 0.000 1.267 34 G CA -0.182 44.919 45.100 0.001 0.000 1.008 34 G HN 1.694 nan 8.290 nan 0.000 0.497 35 A N -0.203 122.595 122.820 -0.037 0.000 2.537 35 A HA 0.599 4.916 4.320 -0.005 0.000 0.260 35 A C 1.913 179.472 177.584 -0.042 0.000 1.082 35 A CA 2.155 54.165 52.037 -0.046 0.000 0.765 35 A CB -0.713 18.244 19.000 -0.070 0.000 1.019 35 A HN 2.889 nan 8.150 nan 0.000 0.507 36 G N 1.751 110.538 108.800 -0.021 0.000 2.147 36 G HA2 -0.222 3.735 3.960 -0.005 0.000 0.244 36 G HA3 -0.222 3.735 3.960 -0.005 0.000 0.244 36 G C 0.842 175.744 174.900 0.003 0.000 1.005 36 G CA 0.347 45.438 45.100 -0.013 0.000 0.713 36 G HN 1.179 nan 8.290 nan 0.000 0.515 37 V N 0.276 120.199 119.914 0.016 0.000 2.343 37 V HA -0.201 3.916 4.120 -0.005 0.000 0.247 37 V C 2.781 178.903 176.094 0.048 0.000 1.051 37 V CA 2.815 65.141 62.300 0.043 0.000 1.036 37 V CB -0.245 31.614 31.823 0.060 0.000 0.654 37 V HN 0.697 nan 8.190 nan 0.000 0.451 38 L N -1.717 119.518 121.223 0.019 0.000 2.478 38 L HA 0.101 4.438 4.340 -0.005 0.000 0.223 38 L C 1.609 178.488 176.870 0.014 0.000 1.140 38 L CA 1.391 56.231 54.840 -0.000 0.000 0.842 38 L CB -1.238 40.794 42.059 -0.046 0.000 0.953 38 L HN 0.183 nan 8.230 nan 0.000 0.452 39 D N 0.247 120.658 120.400 0.018 0.000 2.149 39 D HA -0.096 4.541 4.640 -0.005 0.000 0.201 39 D C 2.080 178.406 176.300 0.044 0.000 0.972 39 D CA 0.871 54.885 54.000 0.023 0.000 0.835 39 D CB -0.030 40.777 40.800 0.011 0.000 0.966 39 D HN 0.144 nan 8.370 nan 0.000 0.476 40 L N 0.821 122.076 121.223 0.053 0.000 2.017 40 L HA -0.045 4.292 4.340 -0.005 0.000 0.208 40 L C 2.342 179.282 176.870 0.115 0.000 1.073 40 L CA 1.365 56.248 54.840 0.072 0.000 0.745 40 L CB -1.192 40.910 42.059 0.072 0.000 0.894 40 L HN -0.004 nan 8.230 nan 0.000 0.432 41 A N -0.815 122.099 122.820 0.156 0.000 1.917 41 A HA -0.267 4.050 4.320 -0.005 0.000 0.219 41 A C 2.063 179.796 177.584 0.249 0.000 1.182 41 A CA 2.080 54.281 52.037 0.272 0.000 0.633 41 A CB -0.724 18.426 19.000 0.251 0.000 0.819 41 A HN 0.432 nan 8.150 nan 0.000 0.448 42 D N -0.774 119.719 120.400 0.156 0.000 2.263 42 D HA -0.095 4.542 4.640 -0.005 0.000 0.208 42 D C 2.119 178.493 176.300 0.123 0.000 0.971 42 D CA 0.673 54.762 54.000 0.148 0.000 0.867 42 D CB -0.253 40.595 40.800 0.079 0.000 0.929 42 D HN 0.466 nan 8.370 nan 0.000 0.492 43 R N 0.136 120.695 120.500 0.099 0.000 2.148 43 R HA -0.072 4.265 4.340 -0.005 0.000 0.227 43 R C 2.136 178.480 176.300 0.073 0.000 1.103 43 R CA 1.064 57.204 56.100 0.066 0.000 0.983 43 R CB 0.101 30.432 30.300 0.052 0.000 0.874 43 R HN 0.260 nan 8.270 nan 0.000 0.451 44 V N -3.672 116.309 119.914 0.112 0.000 3.484 44 V HA 0.220 4.337 4.120 -0.005 0.000 0.252 44 V C 0.566 176.753 176.094 0.155 0.000 1.282 44 V CA -0.219 62.143 62.300 0.102 0.000 1.104 44 V CB -0.293 31.556 31.823 0.043 0.000 0.868 44 V HN -0.040 nan 8.190 nan 0.000 0.457 45 F N 3.000 122.998 119.950 0.080 0.000 2.412 45 F HA 0.661 5.185 4.527 -0.005 0.000 0.348 45 F C 0.545 176.387 175.800 0.069 0.000 1.102 45 F CA -0.539 57.531 58.000 0.118 0.000 1.196 45 F CB 0.667 39.808 39.000 0.235 0.000 1.144 45 F HN -0.013 nan 8.300 nan 0.000 0.541 46 R N 5.197 125.294 120.500 -0.672 0.000 2.500 46 R HA 0.189 4.526 4.340 -0.005 0.000 0.299 46 R C -0.966 174.916 176.300 -0.697 0.000 1.038 46 R CA -1.101 54.721 56.100 -0.464 0.000 0.903 46 R CB 1.777 31.905 30.300 -0.287 0.000 1.177 46 R HN 0.590 nan 8.270 nan 0.000 0.455 47 K N 1.591 121.768 120.400 -0.371 0.000 2.451 47 K HA -0.010 4.307 4.320 -0.005 0.000 0.280 47 K C 1.105 177.607 176.600 -0.164 0.000 1.020 47 K CA 0.004 56.202 56.287 -0.149 0.000 1.008 47 K CB 1.132 33.719 32.500 0.144 0.000 0.917 47 K HN 0.344 nan 8.250 nan 0.000 0.478 48 V N 4.360 124.172 119.914 -0.169 0.000 2.323 48 V HA -0.125 3.992 4.120 -0.005 0.000 0.244 48 V C -0.062 175.875 176.094 -0.261 0.000 1.041 48 V CA 1.437 63.601 62.300 -0.227 0.000 1.025 48 V CB -0.289 31.387 31.823 -0.245 0.000 0.656 48 V HN 0.779 nan 8.190 nan 0.000 0.451 49 H N -0.404 118.713 119.070 0.078 0.000 2.511 49 H HA 0.608 5.161 4.556 -0.005 0.000 0.328 49 H C 0.428 175.799 175.328 0.071 0.000 1.044 49 H CA 0.229 56.325 56.048 0.079 0.000 1.212 49 H CB 0.918 30.744 29.762 0.106 0.000 1.428 49 H HN 0.617 nan 8.280 nan 0.000 0.483 50 G N 1.467 110.344 108.800 0.128 0.000 2.877 50 G HA2 -0.219 3.738 3.960 -0.005 0.000 0.279 50 G HA3 -0.219 3.738 3.960 -0.005 0.000 0.279 50 G C 0.362 175.299 174.900 0.062 0.000 1.431 50 G CA -0.088 45.065 45.100 0.089 0.000 0.883 50 G HN 0.977 nan 8.290 nan 0.000 0.547 51 S N -0.771 114.959 115.700 0.050 0.000 2.711 51 S HA 0.543 5.010 4.470 -0.005 0.000 0.247 51 S C 1.023 175.653 174.600 0.049 0.000 1.079 51 S CA 0.763 58.985 58.200 0.036 0.000 1.050 51 S CB 0.738 63.944 63.200 0.010 0.000 0.885 51 S HN 2.177 nan 8.310 nan 0.000 0.498 52 G N 2.074 110.917 108.800 0.072 0.000 2.305 52 G HA2 0.143 4.100 3.960 -0.005 0.000 0.281 52 G HA3 0.143 4.100 3.960 -0.005 0.000 0.281 52 G C -0.048 174.866 174.900 0.023 0.000 1.085 52 G CA -0.172 44.962 45.100 0.057 0.000 1.211 52 G HN 0.487 nan 8.290 nan 0.000 0.421 53 K N 1.838 122.241 120.400 0.005 0.000 2.414 53 K HA 0.067 4.384 4.320 -0.005 0.000 0.272 53 K C 1.050 177.587 176.600 -0.104 0.000 0.993 53 K CA -0.891 55.390 56.287 -0.010 0.000 0.964 53 K CB 0.895 33.397 32.500 0.003 0.000 0.925 53 K HN 0.210 nan 8.250 nan 0.000 0.487 54 L N 2.817 123.957 121.223 -0.139 0.000 2.046 54 L HA -0.165 4.172 4.340 -0.005 0.000 0.208 54 L C 2.143 178.919 176.870 -0.158 0.000 1.077 54 L CA 1.813 56.489 54.840 -0.273 0.000 0.747 54 L CB -1.033 40.860 42.059 -0.277 0.000 0.896 54 L HN 0.870 nan 8.230 nan 0.000 0.432 55 A N -1.263 121.509 122.820 -0.079 0.000 2.178 55 A HA -0.162 4.155 4.320 -0.005 0.000 0.218 55 A C 1.924 179.486 177.584 -0.037 0.000 1.157 55 A CA 1.287 53.297 52.037 -0.045 0.000 0.689 55 A CB -0.469 18.520 19.000 -0.019 0.000 0.787 55 A HN 0.567 nan 8.150 nan 0.000 0.465 56 E N -0.613 119.560 120.200 -0.045 0.000 2.481 56 E HA 0.358 4.705 4.350 -0.005 0.000 0.198 56 E C 0.395 176.984 176.600 -0.018 0.000 1.027 56 E CA 0.036 56.422 56.400 -0.023 0.000 0.900 56 E CB 0.383 30.076 29.700 -0.013 0.000 0.993 56 E HN 0.563 nan 8.360 nan 0.000 0.482 57 A N 1.276 124.071 122.820 -0.041 0.000 2.295 57 A HA 0.699 5.016 4.320 -0.005 0.000 0.318 57 A C 0.116 177.715 177.584 0.025 0.000 1.134 57 A CA -0.469 51.570 52.037 0.004 0.000 0.827 57 A CB 0.776 19.755 19.000 -0.035 0.000 1.136 57 A HN 0.190 nan 8.150 nan 0.000 0.493 58 A N 0.869 123.721 122.820 0.053 0.000 2.366 58 A HA 0.563 4.880 4.320 -0.005 0.000 0.249 58 A C 0.941 178.540 177.584 0.025 0.000 1.084 58 A CA 0.222 52.283 52.037 0.040 0.000 0.794 58 A CB -0.246 18.779 19.000 0.043 0.000 1.034 58 A HN 1.804 nan 8.150 nan 0.000 0.491 59 G N -1.291 107.531 108.800 0.037 0.000 2.554 59 G HA2 0.350 4.307 3.960 -0.005 0.000 0.238 59 G HA3 0.350 4.307 3.960 -0.005 0.000 0.238 59 G C -0.193 174.740 174.900 0.055 0.000 1.259 59 G CA 0.311 45.422 45.100 0.019 0.000 0.843 59 G HN 1.002 nan 8.290 nan 0.000 0.582 60 Y N -1.448 118.696 120.300 -0.261 0.000 4.032 60 Y HA -0.218 4.329 4.550 -0.005 0.000 0.230 60 Y C 1.163 176.906 175.900 -0.261 0.000 1.202 60 Y CA 1.160 59.074 58.100 -0.309 0.000 1.878 60 Y CB -1.680 36.701 38.460 -0.130 0.000 1.586 60 Y HN 0.745 nan 8.280 nan 0.000 0.673 61 T N 0.148 114.575 114.554 -0.212 0.000 2.824 61 T HA 0.864 5.211 4.350 -0.005 0.000 0.282 61 T C -0.291 174.175 174.700 -0.390 0.000 0.993 61 T CA 0.069 62.038 62.100 -0.217 0.000 0.967 61 T CB 0.878 69.688 68.868 -0.096 0.000 0.960 61 T HN 0.473 nan 8.240 nan 0.000 0.441 62 A N 4.123 126.655 122.820 -0.480 0.000 2.325 62 A HA 0.773 5.090 4.320 -0.005 0.000 0.333 62 A C -0.883 176.315 177.584 -0.643 0.000 1.155 62 A CA -0.587 51.199 52.037 -0.418 0.000 0.814 62 A CB 0.739 19.620 19.000 -0.198 0.000 1.206 62 A HN 0.950 nan 8.150 nan 0.000 0.482 63 H N 1.266 120.334 119.070 -0.004 0.000 2.840 63 H HA 0.270 4.823 4.556 -0.005 0.000 0.340 63 H C -1.860 173.689 175.328 0.367 0.000 1.004 63 H CA -0.351 55.781 56.048 0.140 0.000 1.288 63 H CB 1.617 31.398 29.762 0.031 0.000 1.607 63 H HN 0.619 nan 8.280 nan 0.000 0.522 64 F N 3.189 123.348 119.950 0.348 0.000 2.390 64 F HA 0.533 5.057 4.527 -0.006 0.000 0.361 64 F C 0.121 176.124 175.800 0.339 0.000 1.124 64 F CA 0.024 58.214 58.000 0.317 0.000 1.149 64 F CB 0.478 39.590 39.000 0.187 0.000 1.160 64 F HN 0.649 nan 8.300 nan 0.000 0.501 65 G N 5.971 114.595 108.800 -0.295 0.000 2.815 65 G HA2 0.581 4.538 3.960 -0.005 0.000 0.305 65 G HA3 0.581 4.538 3.960 -0.005 0.000 0.305 65 G C -1.532 172.972 174.900 -0.660 0.000 1.277 65 G CA -1.160 43.483 45.100 -0.762 0.000 0.795 65 G HN 0.549 nan 8.290 nan 0.000 0.528 66 R N -0.762 119.370 120.500 -0.613 0.000 2.740 66 R HA 0.603 4.940 4.340 -0.005 0.000 0.282 66 R C -0.837 175.350 176.300 -0.189 0.000 0.969 66 R CA -0.672 55.252 56.100 -0.294 0.000 0.918 66 R CB 2.309 32.531 30.300 -0.130 0.000 1.175 66 R HN 0.298 nan 8.270 nan 0.000 0.464 67 L N 2.340 123.476 121.223 -0.146 0.000 2.343 67 L HA 0.490 4.827 4.340 -0.005 0.000 0.275 67 L C -0.984 175.776 176.870 -0.185 0.000 1.056 67 L CA -0.534 54.249 54.840 -0.096 0.000 0.804 67 L CB 0.702 42.672 42.059 -0.149 0.000 1.203 67 L HN 0.497 nan 8.230 nan 0.000 0.440 68 Y N 0.079 120.323 120.300 -0.093 0.000 2.470 68 Y HA 0.181 4.728 4.550 -0.004 0.000 0.341 68 Y C -0.248 175.620 175.900 -0.055 0.000 1.021 68 Y CA -0.785 57.271 58.100 -0.073 0.000 1.025 68 Y CB 2.149 40.563 38.460 -0.077 0.000 1.266 68 Y HN 0.460 nan 8.280 nan 0.000 0.448 69 D N 3.115 123.569 120.400 0.091 0.000 2.970 69 D HA 0.254 4.891 4.640 -0.005 0.000 0.282 69 D C 0.169 176.521 176.300 0.086 0.000 1.291 69 D CA 0.370 54.406 54.000 0.059 0.000 0.967 69 D CB 0.012 40.819 40.800 0.012 0.000 1.017 69 D HN 0.942 nan 8.370 nan 0.000 0.512 70 G N 2.755 111.623 108.800 0.113 0.000 2.434 70 G HA2 -0.282 3.675 3.960 -0.005 0.000 0.224 70 G HA3 -0.282 3.675 3.960 -0.005 0.000 0.224 70 G C 0.554 175.518 174.900 0.106 0.000 0.807 70 G CA 0.598 45.741 45.100 0.072 0.000 1.113 70 G HN 0.490 nan 8.290 nan 0.000 0.327 71 E N -1.384 118.903 120.200 0.146 0.000 3.680 71 E HA -0.257 4.090 4.350 -0.005 0.000 0.309 71 E C 0.528 177.300 176.600 0.286 0.000 0.793 71 E CA 2.084 58.592 56.400 0.181 0.000 1.083 71 E CB -0.765 28.968 29.700 0.055 0.000 1.548 71 E HN 1.060 nan 8.360 nan 0.000 0.456 72 E N 0.389 120.747 120.200 0.263 0.000 2.101 72 E HA 0.211 4.558 4.350 -0.005 0.000 0.260 72 E C -0.378 176.105 176.600 -0.195 0.000 0.897 72 E CA -0.447 55.984 56.400 0.051 0.000 0.744 72 E CB 0.540 30.249 29.700 0.015 0.000 1.140 72 E HN 0.053 nan 8.360 nan 0.000 0.419 73 M N 6.230 125.570 119.600 -0.433 0.000 2.435 73 M HA 0.013 4.490 4.480 -0.005 0.000 0.338 73 M C 0.086 176.128 176.300 -0.431 0.000 1.628 73 M CA 0.277 55.062 55.300 -0.858 0.000 1.215 73 M CB 0.843 33.065 32.600 -0.632 0.000 1.905 73 M HN 0.564 nan 8.290 nan 0.000 0.457 74 V N 3.996 123.674 119.914 -0.394 0.000 2.302 74 V HA -0.063 4.054 4.120 -0.005 0.000 0.243 74 V C 0.730 176.738 176.094 -0.143 0.000 1.036 74 V CA 1.600 63.778 62.300 -0.202 0.000 1.020 74 V CB -0.160 31.570 31.823 -0.155 0.000 0.657 74 V HN 0.878 nan 8.190 nan 0.000 0.453 75 D N -2.347 117.963 120.400 -0.151 0.000 2.710 75 D HA 0.208 4.845 4.640 -0.005 0.000 0.276 75 D C -1.244 175.036 176.300 -0.034 0.000 1.267 75 D CA -0.584 53.396 54.000 -0.033 0.000 0.772 75 D CB 1.444 42.277 40.800 0.055 0.000 1.299 75 D HN 0.129 nan 8.370 nan 0.000 0.421 76 E N 0.999 121.251 120.200 0.085 0.000 2.115 76 E HA 0.524 4.871 4.350 -0.005 0.000 0.282 76 E C -0.271 176.400 176.600 0.118 0.000 0.987 76 E CA -0.621 55.823 56.400 0.074 0.000 0.797 76 E CB 1.039 30.875 29.700 0.226 0.000 1.086 76 E HN 0.333 nan 8.360 nan 0.000 0.397 77 V N 1.497 121.482 119.914 0.118 0.000 3.145 77 V HA 0.648 4.765 4.120 -0.005 0.000 0.311 77 V C -0.459 175.850 176.094 0.359 0.000 1.238 77 V CA -0.911 61.528 62.300 0.231 0.000 1.066 77 V CB 1.761 33.772 31.823 0.313 0.000 1.144 77 V HN 0.538 nan 8.190 nan 0.000 0.465 78 I N 1.486 122.254 120.570 0.330 0.000 2.439 78 I HA 0.698 4.865 4.170 -0.005 0.000 0.285 78 I C 0.121 176.324 176.117 0.143 0.000 1.021 78 I CA -0.732 60.748 61.300 0.300 0.000 1.091 78 I CB 1.661 39.790 38.000 0.214 0.000 1.242 78 I HN 0.976 nan 8.210 nan 0.000 0.439 79 A N 6.909 129.737 122.820 0.014 0.000 2.301 79 A HA 0.663 4.980 4.320 -0.005 0.000 0.298 79 A C -0.978 176.447 177.584 -0.265 0.000 1.185 79 A CA -0.359 51.449 52.037 -0.381 0.000 0.830 79 A CB 0.906 19.362 19.000 -0.907 0.000 1.112 79 A HN 0.556 nan 8.150 nan 0.000 0.508 80 L N 4.234 125.263 121.223 -0.324 0.000 2.294 80 L HA 0.490 4.827 4.340 -0.005 0.000 0.283 80 L C -0.522 176.098 176.870 -0.417 0.000 1.015 80 L CA -0.228 54.410 54.840 -0.337 0.000 0.831 80 L CB 1.325 43.203 42.059 -0.300 0.000 1.217 80 L HN 0.420 nan 8.230 nan 0.000 0.420 81 V N 5.985 125.670 119.914 -0.381 0.000 2.530 81 V HA 0.365 4.482 4.120 -0.005 0.000 0.282 81 V C -0.211 175.548 176.094 -0.558 0.000 1.048 81 V CA 0.061 62.174 62.300 -0.312 0.000 0.997 81 V CB 0.736 32.473 31.823 -0.144 0.000 0.987 81 V HN 0.527 nan 8.190 nan 0.000 0.477 82 F N 3.966 123.801 119.950 -0.192 0.000 2.551 82 F HA 0.716 5.240 4.527 -0.005 0.000 0.316 82 F C 0.416 176.153 175.800 -0.104 0.000 1.089 82 F CA -0.723 57.144 58.000 -0.222 0.000 0.915 82 F CB 1.940 40.792 39.000 -0.245 0.000 1.186 82 F HN 0.289 nan 8.300 nan 0.000 0.456 83 R N 0.935 121.512 120.500 0.127 0.000 2.912 83 R HA 0.834 5.171 4.340 -0.005 0.000 0.262 83 R C 0.178 176.531 176.300 0.089 0.000 1.057 83 R CA -0.347 55.804 56.100 0.085 0.000 0.981 83 R CB 1.950 32.285 30.300 0.057 0.000 1.201 83 R HN 0.892 nan 8.270 nan 0.000 0.484 84 A N 1.334 124.187 122.820 0.056 0.000 5.479 84 A HA -0.227 4.090 4.320 -0.005 0.000 0.301 84 A C -1.646 175.962 177.584 0.040 0.000 1.961 84 A CA 0.890 52.953 52.037 0.043 0.000 0.716 84 A CB -2.339 16.691 19.000 0.050 0.000 1.266 84 A HN 0.676 nan 8.150 nan 0.000 0.372 85 P HA 0.170 nan 4.420 nan 0.000 0.261 85 P C 0.533 177.870 177.300 0.061 0.000 1.268 85 P CA 0.781 63.898 63.100 0.029 0.000 0.833 85 P CB 0.045 31.755 31.700 0.016 0.000 1.231 86 R N 1.324 121.896 120.500 0.120 0.000 4.518 86 R HA 0.280 4.617 4.340 -0.005 0.000 0.243 86 R C -0.111 176.355 176.300 0.277 0.000 1.720 86 R CA 0.085 56.319 56.100 0.223 0.000 1.526 86 R CB -0.324 30.145 30.300 0.282 0.000 1.425 86 R HN 0.202 nan 8.270 nan 0.000 0.787 87 S N -1.246 114.525 115.700 0.118 0.000 2.705 87 S HA 0.219 4.686 4.470 -0.005 0.000 0.280 87 S C 0.358 174.918 174.600 -0.067 0.000 1.174 87 S CA -0.934 57.228 58.200 -0.064 0.000 0.823 87 S CB 0.686 63.819 63.200 -0.111 0.000 1.162 87 S HN 0.194 nan 8.310 nan 0.000 0.487 88 F N 2.305 122.070 119.950 -0.309 0.000 2.075 88 F HA -0.031 4.493 4.527 -0.005 0.000 0.297 88 F C 2.593 178.356 175.800 -0.061 0.000 1.113 88 F CA 2.620 60.524 58.000 -0.159 0.000 1.218 88 F CB -0.851 38.028 39.000 -0.201 0.000 0.984 88 F HN 0.826 nan 8.300 nan 0.000 0.472 89 T N -1.638 112.837 114.554 -0.132 0.000 3.118 89 T HA 0.321 4.668 4.350 -0.005 0.000 0.260 89 T C 1.393 176.001 174.700 -0.154 0.000 1.139 89 T CA 0.493 62.492 62.100 -0.170 0.000 1.085 89 T CB -0.562 68.329 68.868 0.038 0.000 0.934 89 T HN 0.934 nan 8.240 nan 0.000 0.518 90 A N 0.508 123.258 122.820 -0.116 0.000 2.899 90 A HA -0.187 4.130 4.320 -0.005 0.000 0.257 90 A C 0.266 177.827 177.584 -0.038 0.000 1.335 90 A CA 1.381 53.377 52.037 -0.068 0.000 0.924 90 A CB -2.385 16.561 19.000 -0.091 0.000 1.105 90 A HN 0.840 nan 8.150 nan 0.000 0.765 91 E N -1.286 118.899 120.200 -0.025 0.000 2.449 91 E HA 0.580 4.927 4.350 -0.005 0.000 0.254 91 E C -0.107 176.507 176.600 0.023 0.000 0.907 91 E CA -1.027 55.370 56.400 -0.005 0.000 0.840 91 E CB 0.332 30.023 29.700 -0.015 0.000 1.459 91 E HN 0.393 nan 8.360 nan 0.000 0.407 92 Q N 1.640 121.456 119.800 0.027 0.000 2.271 92 Q HA 0.176 4.513 4.340 -0.005 0.000 0.273 92 Q C -0.940 175.097 176.000 0.063 0.000 1.051 92 Q CA 0.244 56.073 55.803 0.044 0.000 0.901 92 Q CB 0.170 28.923 28.738 0.025 0.000 1.174 92 Q HN 0.438 nan 8.270 nan 0.000 0.385 93 M N 2.088 121.746 119.600 0.096 0.000 2.484 93 M HA 0.636 5.113 4.480 -0.005 0.000 0.289 93 M C -1.610 174.769 176.300 0.132 0.000 1.206 93 M CA -1.223 54.144 55.300 0.111 0.000 0.892 93 M CB 1.822 34.480 32.600 0.096 0.000 1.712 93 M HN 0.326 nan 8.290 nan 0.000 0.462 94 V N 1.172 121.108 119.914 0.037 0.000 2.715 94 V HA 0.629 4.746 4.120 -0.005 0.000 0.310 94 V C -1.267 174.733 176.094 -0.155 0.000 1.054 94 V CA -0.042 62.180 62.300 -0.130 0.000 0.928 94 V CB 2.355 33.959 31.823 -0.365 0.000 1.007 94 V HN 1.037 nan 8.190 nan 0.000 0.437 95 E N 5.495 125.563 120.200 -0.220 0.000 2.235 95 E HA 0.376 4.722 4.350 -0.005 0.000 0.252 95 E C -1.672 174.789 176.600 -0.233 0.000 0.886 95 E CA -0.287 56.039 56.400 -0.123 0.000 0.767 95 E CB 1.612 31.337 29.700 0.042 0.000 1.205 95 E HN 0.642 nan 8.360 nan 0.000 0.421 96 F N 1.776 121.744 119.950 0.030 0.000 2.445 96 F HA 0.133 4.656 4.527 -0.005 0.000 0.359 96 F C 1.243 177.062 175.800 0.032 0.000 1.101 96 F CA -0.323 57.700 58.000 0.038 0.000 1.177 96 F CB 1.087 40.123 39.000 0.060 0.000 1.110 96 F HN 0.131 nan 8.300 nan 0.000 0.522 97 T N 3.544 118.203 114.554 0.175 0.000 2.756 97 T HA 0.602 4.949 4.350 -0.005 0.000 0.290 97 T C -0.216 174.542 174.700 0.095 0.000 0.985 97 T CA -0.700 61.464 62.100 0.107 0.000 0.955 97 T CB 0.027 68.926 68.868 0.051 0.000 0.930 97 T HN 0.805 nan 8.240 nan 0.000 0.451 98 C N 3.046 122.387 119.300 0.068 0.000 2.803 98 C HA 0.720 5.177 4.460 -0.005 0.000 0.389 98 C C 0.414 175.382 174.990 -0.038 0.000 1.433 98 C CA -1.170 57.859 59.018 0.018 0.000 1.714 98 C CB -0.243 27.541 27.740 0.073 0.000 2.106 98 C HN 0.977 nan 8.230 nan 0.000 0.480 99 H N -0.212 118.897 119.070 0.065 0.000 2.928 99 H HA 0.376 4.928 4.556 -0.005 0.000 0.338 99 H C 1.298 176.647 175.328 0.035 0.000 1.047 99 H CA 1.416 57.492 56.048 0.047 0.000 1.435 99 H CB 0.546 30.331 29.762 0.037 0.000 1.428 99 H HN 1.001 nan 8.280 nan 0.000 0.590 100 G N 2.991 111.879 108.800 0.147 0.000 3.414 100 G HA2 0.195 4.152 3.960 -0.005 0.000 0.258 100 G HA3 0.195 4.152 3.960 -0.005 0.000 0.258 100 G C 0.558 175.499 174.900 0.069 0.000 1.348 100 G CA 0.012 45.163 45.100 0.084 0.000 1.319 100 G HN 0.734 nan 8.290 nan 0.000 0.555 101 G N 0.253 109.098 108.800 0.074 0.000 2.356 101 G HA2 0.480 4.437 3.960 -0.005 0.000 0.298 101 G HA3 0.480 4.437 3.960 -0.005 0.000 0.298 101 G C -1.308 173.613 174.900 0.036 0.000 1.145 101 G CA -1.119 44.008 45.100 0.045 0.000 0.850 101 G HN -0.039 nan 8.290 nan 0.000 0.487 102 P HA -0.147 nan 4.420 nan 0.000 0.216 102 P C 2.071 179.382 177.300 0.019 0.000 1.153 102 P CA 0.587 63.700 63.100 0.022 0.000 0.858 102 P CB 0.238 31.948 31.700 0.018 0.000 0.789 103 V N -0.585 119.337 119.914 0.014 0.000 2.307 103 V HA -0.199 3.918 4.120 -0.005 0.000 0.245 103 V C 2.474 178.572 176.094 0.008 0.000 1.045 103 V CA 1.843 64.147 62.300 0.008 0.000 1.024 103 V CB -1.343 30.481 31.823 0.001 0.000 0.651 103 V HN -0.036 nan 8.190 nan 0.000 0.449 104 V N -0.350 119.573 119.914 0.014 0.000 2.237 104 V HA -0.238 3.879 4.120 -0.005 0.000 0.245 104 V C 2.455 178.562 176.094 0.022 0.000 1.046 104 V CA 2.094 64.406 62.300 0.020 0.000 1.007 104 V CB -0.934 30.918 31.823 0.049 0.000 0.638 104 V HN 0.391 nan 8.190 nan 0.000 0.445 105 V N 1.343 121.277 119.914 0.034 0.000 2.324 105 V HA -0.222 3.895 4.120 -0.005 0.000 0.250 105 V C 2.480 178.588 176.094 0.023 0.000 1.060 105 V CA 2.640 64.961 62.300 0.034 0.000 1.042 105 V CB -0.997 30.850 31.823 0.040 0.000 0.650 105 V HN 0.603 nan 8.190 nan 0.000 0.450 106 G N -0.802 108.010 108.800 0.020 0.000 2.422 106 G HA2 -0.239 3.718 3.960 -0.005 0.000 0.218 106 G HA3 -0.239 3.718 3.960 -0.005 0.000 0.218 106 G C 1.745 176.649 174.900 0.007 0.000 1.146 106 G CA 0.582 45.692 45.100 0.016 0.000 0.769 106 G HN 0.379 nan 8.290 nan 0.000 0.547 107 R N 0.136 120.635 120.500 -0.001 0.000 2.081 107 R HA -0.035 4.302 4.340 -0.005 0.000 0.235 107 R C 2.772 179.056 176.300 -0.027 0.000 1.131 107 R CA 1.081 57.172 56.100 -0.014 0.000 0.960 107 R CB -0.914 29.373 30.300 -0.022 0.000 0.856 107 R HN 0.347 nan 8.270 nan 0.000 0.436 108 V N 1.532 121.429 119.914 -0.029 0.000 2.261 108 V HA -0.258 3.859 4.120 -0.005 0.000 0.246 108 V C 2.465 178.534 176.094 -0.040 0.000 1.047 108 V CA 1.655 63.920 62.300 -0.059 0.000 1.015 108 V CB -0.655 31.140 31.823 -0.047 0.000 0.642 108 V HN 0.208 nan 8.190 nan 0.000 0.446 109 L N 0.163 121.386 121.223 0.001 0.000 2.042 109 L HA -0.176 4.161 4.340 -0.005 0.000 0.210 109 L C 2.561 179.443 176.870 0.020 0.000 1.076 109 L CA 2.011 56.866 54.840 0.026 0.000 0.749 109 L CB -0.749 41.335 42.059 0.042 0.000 0.893 109 L HN 0.155 nan 8.230 nan 0.000 0.432 110 R N -0.845 119.660 120.500 0.008 0.000 2.081 110 R HA -0.168 4.169 4.340 -0.005 0.000 0.235 110 R C 2.282 178.584 176.300 0.002 0.000 1.131 110 R CA 1.784 57.889 56.100 0.008 0.000 0.960 110 R CB -0.550 29.752 30.300 0.003 0.000 0.856 110 R HN 0.412 nan 8.270 nan 0.000 0.436 111 L N 0.668 121.880 121.223 -0.018 0.000 2.012 111 L HA -0.199 4.138 4.340 -0.005 0.000 0.210 111 L C 2.200 179.061 176.870 -0.015 0.000 1.073 111 L CA 1.725 56.548 54.840 -0.028 0.000 0.748 111 L CB -0.420 41.598 42.059 -0.069 0.000 0.891 111 L HN 0.114 nan 8.230 nan 0.000 0.431 112 M N -0.911 118.679 119.600 -0.016 0.000 2.082 112 M HA -0.217 4.260 4.480 -0.005 0.000 0.258 112 M C 2.202 178.534 176.300 0.052 0.000 1.069 112 M CA 1.804 57.122 55.300 0.030 0.000 1.102 112 M CB -1.044 31.594 32.600 0.063 0.000 1.336 112 M HN 0.204 nan 8.290 nan 0.000 0.404 113 L N -0.810 120.440 121.223 0.045 0.000 2.141 113 L HA -0.215 4.122 4.340 -0.005 0.000 0.209 113 L C 1.807 178.702 176.870 0.042 0.000 1.094 113 L CA 0.893 55.762 54.840 0.048 0.000 0.763 113 L CB -0.711 41.371 42.059 0.039 0.000 0.908 113 L HN 0.277 nan 8.230 nan 0.000 0.437 114 D N -0.316 120.102 120.400 0.031 0.000 2.277 114 D HA -0.066 4.571 4.640 -0.005 0.000 0.208 114 D C 0.876 177.195 176.300 0.032 0.000 0.962 114 D CA 0.831 54.847 54.000 0.027 0.000 0.865 114 D CB 0.029 40.840 40.800 0.018 0.000 0.939 114 D HN 0.300 nan 8.370 nan 0.000 0.510 115 N N -0.261 118.461 118.700 0.037 0.000 2.635 115 N HA 0.232 4.969 4.740 -0.005 0.000 0.307 115 N C 0.908 176.449 175.510 0.052 0.000 1.433 115 N CA 0.120 53.194 53.050 0.040 0.000 0.973 115 N CB 1.670 40.179 38.487 0.037 0.000 1.304 115 N HN 0.167 nan 8.380 nan 0.000 0.507 116 G N -0.349 108.487 108.800 0.060 0.000 2.491 116 G HA2 -0.238 3.719 3.960 -0.005 0.000 0.203 116 G HA3 -0.238 3.719 3.960 -0.005 0.000 0.203 116 G C 0.348 175.320 174.900 0.121 0.000 1.052 116 G CA -0.450 44.691 45.100 0.069 0.000 0.675 116 G HN 0.427 nan 8.290 nan 0.000 0.504 117 C N 2.508 121.880 119.300 0.120 0.000 2.657 117 C HA 0.657 5.114 4.460 -0.005 0.000 0.404 117 C C 1.152 176.225 174.990 0.138 0.000 1.291 117 C CA 0.302 59.412 59.018 0.153 0.000 2.218 117 C CB 0.433 28.250 27.740 0.129 0.000 2.687 117 C HN 0.873 nan 8.230 nan 0.000 0.634 118 R N 2.676 123.244 120.500 0.113 0.000 2.758 118 R HA 0.664 5.001 4.340 -0.005 0.000 0.265 118 R C -0.658 175.645 176.300 0.004 0.000 1.016 118 R CA -0.726 55.366 56.100 -0.014 0.000 1.040 118 R CB 0.511 30.675 30.300 -0.227 0.000 1.152 118 R HN 0.642 nan 8.270 nan 0.000 0.503 119 L N 2.204 123.425 121.223 -0.005 0.000 2.416 119 L HA 0.310 4.647 4.340 -0.005 0.000 0.272 119 L C -0.182 176.689 176.870 0.000 0.000 1.161 119 L CA 0.259 55.113 54.840 0.024 0.000 0.845 119 L CB 0.845 42.920 42.059 0.027 0.000 1.119 119 L HN 1.002 nan 8.230 nan 0.000 0.464 120 A N 5.615 128.455 122.820 0.033 0.000 2.477 120 A HA 0.199 4.516 4.320 -0.005 0.000 0.246 120 A C 0.414 178.001 177.584 0.004 0.000 1.078 120 A CA -0.336 51.687 52.037 -0.024 0.000 0.770 120 A CB 0.109 19.124 19.000 0.024 0.000 1.011 120 A HN 0.844 nan 8.150 nan 0.000 0.494 121 E N 1.792 121.967 120.200 -0.041 0.000 2.410 121 E HA 0.202 4.548 4.350 -0.005 0.000 0.255 121 E C -2.292 174.337 176.600 0.049 0.000 1.194 121 E CA -1.406 54.993 56.400 -0.002 0.000 0.955 121 E CB -0.031 29.651 29.700 -0.030 0.000 0.988 121 E HN 0.435 nan 8.360 nan 0.000 0.461 122 P HA 0.068 nan 4.420 nan 0.000 0.276 122 P C 0.310 177.716 177.300 0.177 0.000 1.230 122 P CA 0.332 63.534 63.100 0.169 0.000 0.776 122 P CB 0.663 32.475 31.700 0.186 0.000 0.888 123 G N 2.283 111.237 108.800 0.256 0.000 2.175 123 G HA2 -0.365 3.592 3.960 -0.005 0.000 0.265 123 G HA3 -0.365 3.592 3.960 -0.005 0.000 0.265 123 G C 1.061 175.846 174.900 -0.192 0.000 0.979 123 G CA 0.630 45.804 45.100 0.123 0.000 0.663 123 G HN 0.585 nan 8.290 nan 0.000 0.533 124 E N -0.732 119.395 120.200 -0.121 0.000 2.110 124 E HA -0.074 4.273 4.350 -0.005 0.000 0.193 124 E C 2.052 178.473 176.600 -0.297 0.000 0.988 124 E CA 1.228 57.454 56.400 -0.291 0.000 0.804 124 E CB -0.185 29.337 29.700 -0.298 0.000 0.745 124 E HN 0.624 nan 8.360 nan 0.000 0.458 125 F N 0.585 120.511 119.950 -0.042 0.000 2.075 125 F HA -0.194 4.329 4.527 -0.006 0.000 0.297 125 F C 2.654 178.484 175.800 0.050 0.000 1.113 125 F CA 1.680 59.728 58.000 0.080 0.000 1.218 125 F CB -0.757 38.386 39.000 0.238 0.000 0.984 125 F HN 0.029 nan 8.300 nan 0.000 0.472 126 T N -0.368 114.338 114.554 0.254 0.000 2.867 126 T HA -0.158 4.189 4.350 -0.005 0.000 0.268 126 T C 2.075 176.575 174.700 -0.333 0.000 1.057 126 T CA 0.943 63.091 62.100 0.080 0.000 1.136 126 T CB -0.283 68.755 68.868 0.283 0.000 0.874 126 T HN 0.156 nan 8.240 nan 0.000 0.466 127 R N 1.082 121.066 120.500 -0.860 0.000 2.091 127 R HA -0.079 4.258 4.340 -0.005 0.000 0.238 127 R C 2.506 178.612 176.300 -0.323 0.000 1.136 127 R CA 1.401 56.898 56.100 -1.004 0.000 0.959 127 R CB -0.080 29.575 30.300 -1.075 0.000 0.856 127 R HN 0.319 nan 8.270 nan 0.000 0.437 128 R N -0.403 119.933 120.500 -0.273 0.000 2.092 128 R HA -0.039 4.298 4.340 -0.005 0.000 0.231 128 R C 2.322 178.511 176.300 -0.185 0.000 1.119 128 R CA 1.179 57.166 56.100 -0.189 0.000 0.970 128 R CB -0.252 29.944 30.300 -0.173 0.000 0.864 128 R HN 0.253 nan 8.270 nan 0.000 0.440 129 A N 0.734 123.406 122.820 -0.248 0.000 1.933 129 A HA -0.206 4.111 4.320 -0.005 0.000 0.218 129 A C 1.913 179.416 177.584 -0.136 0.000 1.175 129 A CA 1.219 53.065 52.037 -0.319 0.000 0.628 129 A CB -0.551 18.050 19.000 -0.666 0.000 0.814 129 A HN 0.409 nan 8.150 nan 0.000 0.444 130 F N -0.036 119.817 119.950 -0.162 0.000 2.128 130 F HA -0.030 4.494 4.527 -0.005 0.000 0.295 130 F C 1.696 177.459 175.800 -0.061 0.000 1.100 130 F CA 1.179 59.143 58.000 -0.059 0.000 1.260 130 F CB -0.288 38.745 39.000 0.055 0.000 1.009 130 F HN 0.114 nan 8.300 nan 0.000 0.476 131 L N 1.121 122.178 121.223 -0.276 0.000 2.083 131 L HA -0.194 4.143 4.340 -0.005 0.000 0.209 131 L C 1.832 178.520 176.870 -0.304 0.000 1.083 131 L CA 1.484 56.116 54.840 -0.347 0.000 0.752 131 L CB -1.502 40.477 42.059 -0.133 0.000 0.899 131 L HN 0.185 nan 8.230 nan 0.000 0.433 132 N N -0.120 118.444 118.700 -0.226 0.000 2.521 132 N HA 0.019 4.756 4.740 -0.005 0.000 0.188 132 N C 1.461 176.860 175.510 -0.186 0.000 1.146 132 N CA 0.916 53.859 53.050 -0.178 0.000 0.893 132 N CB 0.057 38.460 38.487 -0.140 0.000 0.975 132 N HN 0.399 nan 8.380 nan 0.000 0.451 133 G N 0.843 109.492 108.800 -0.253 0.000 2.162 133 G HA2 -0.378 3.579 3.960 -0.005 0.000 0.260 133 G HA3 -0.378 3.579 3.960 -0.005 0.000 0.260 133 G C 1.042 175.870 174.900 -0.120 0.000 0.976 133 G CA 0.530 45.501 45.100 -0.215 0.000 0.655 133 G HN 0.431 nan 8.290 nan 0.000 0.533 134 R N -0.834 119.599 120.500 -0.113 0.000 2.152 134 R HA 0.255 4.592 4.340 -0.005 0.000 0.232 134 R C 0.551 176.829 176.300 -0.037 0.000 1.117 134 R CA 1.325 57.379 56.100 -0.077 0.000 0.981 134 R CB -0.056 30.176 30.300 -0.113 0.000 0.870 134 R HN 0.479 nan 8.270 nan 0.000 0.451 135 I N 0.424 120.987 120.570 -0.011 0.000 2.913 135 I HA 0.103 4.270 4.170 -0.005 0.000 0.302 135 I C -1.278 174.963 176.117 0.207 0.000 1.246 135 I CA -1.163 60.181 61.300 0.073 0.000 1.010 135 I CB 2.066 40.103 38.000 0.061 0.000 1.259 135 I HN 0.072 nan 8.210 nan 0.000 0.434 136 D N 4.541 125.077 120.400 0.227 0.000 2.437 136 D HA 0.256 4.892 4.640 -0.005 0.000 0.259 136 D C 0.954 177.402 176.300 0.247 0.000 1.118 136 D CA -0.435 53.777 54.000 0.354 0.000 1.017 136 D CB 0.700 41.615 40.800 0.193 0.000 1.120 136 D HN 0.459 nan 8.370 nan 0.000 0.541 137 L N -0.534 120.718 121.223 0.048 0.000 2.042 137 L HA -0.171 4.166 4.340 -0.005 0.000 0.210 137 L C 2.346 179.152 176.870 -0.107 0.000 1.076 137 L CA 1.077 55.750 54.840 -0.279 0.000 0.749 137 L CB -0.354 41.489 42.059 -0.360 0.000 0.893 137 L HN 0.448 nan 8.230 nan 0.000 0.432 138 L N -0.879 120.306 121.223 -0.063 0.000 1.989 138 L HA -0.303 4.034 4.340 -0.005 0.000 0.211 138 L C 2.670 179.562 176.870 0.037 0.000 1.071 138 L CA 1.585 56.396 54.840 -0.048 0.000 0.749 138 L CB -0.511 41.500 42.059 -0.080 0.000 0.890 138 L HN 0.353 nan 8.230 nan 0.000 0.431 139 Q N -0.591 119.248 119.800 0.065 0.000 2.084 139 Q HA -0.200 4.137 4.340 -0.005 0.000 0.202 139 Q C 2.395 178.495 176.000 0.166 0.000 0.978 139 Q CA 1.506 57.373 55.803 0.106 0.000 0.844 139 Q CB -0.270 28.534 28.738 0.110 0.000 0.898 139 Q HN 0.569 nan 8.270 nan 0.000 0.426 140 A N 1.605 124.531 122.820 0.176 0.000 1.851 140 A HA -0.274 4.042 4.320 -0.005 0.000 0.216 140 A C 1.869 179.662 177.584 0.349 0.000 1.195 140 A CA 1.780 53.979 52.037 0.271 0.000 0.622 140 A CB -0.595 18.537 19.000 0.221 0.000 0.831 140 A HN 0.355 nan 8.150 nan 0.000 0.444 141 E N -0.438 119.876 120.200 0.190 0.000 2.160 141 E HA -0.135 4.212 4.350 -0.005 0.000 0.195 141 E C 2.264 178.981 176.600 0.196 0.000 0.991 141 E CA 0.880 57.411 56.400 0.218 0.000 0.810 141 E CB -0.300 29.474 29.700 0.122 0.000 0.742 141 E HN 0.636 nan 8.360 nan 0.000 0.466 142 A N 1.143 124.056 122.820 0.155 0.000 1.933 142 A HA -0.167 4.150 4.320 -0.005 0.000 0.218 142 A C 2.142 179.782 177.584 0.095 0.000 1.175 142 A CA 0.976 53.075 52.037 0.102 0.000 0.628 142 A CB -0.505 18.542 19.000 0.080 0.000 0.814 142 A HN 0.129 nan 8.150 nan 0.000 0.444 143 I N -0.286 120.389 120.570 0.174 0.000 2.179 143 I HA -0.216 3.951 4.170 -0.005 0.000 0.242 143 I C 2.740 178.847 176.117 -0.016 0.000 1.088 143 I CA 1.223 62.614 61.300 0.152 0.000 1.357 143 I CB -0.671 37.525 38.000 0.326 0.000 1.051 143 I HN 0.383 nan 8.210 nan 0.000 0.409 144 G N 0.216 108.947 108.800 -0.115 0.000 2.459 144 G HA2 -0.257 3.700 3.960 -0.005 0.000 0.217 144 G HA3 -0.257 3.700 3.960 -0.005 0.000 0.217 144 G C 1.501 176.224 174.900 -0.295 0.000 1.183 144 G CA 0.739 45.475 45.100 -0.607 0.000 0.776 144 G HN 0.407 nan 8.290 nan 0.000 0.552 145 E N -0.533 119.616 120.200 -0.086 0.000 2.171 145 E HA -0.188 4.159 4.350 -0.005 0.000 0.197 145 E C 2.303 178.892 176.600 -0.017 0.000 0.997 145 E CA 1.047 57.441 56.400 -0.010 0.000 0.810 145 E CB -0.166 29.549 29.700 0.026 0.000 0.738 145 E HN 0.535 nan 8.360 nan 0.000 0.467 146 M N 0.193 119.769 119.600 -0.040 0.000 2.193 146 M HA -0.089 4.388 4.480 -0.005 0.000 0.265 146 M C 2.034 178.319 176.300 -0.024 0.000 1.071 146 M CA 1.266 56.569 55.300 0.005 0.000 1.140 146 M CB 0.142 32.749 32.600 0.013 0.000 1.369 146 M HN 0.041 nan 8.290 nan 0.000 0.423 147 I N -0.405 120.066 120.570 -0.166 0.000 2.226 147 I HA -0.316 3.851 4.170 -0.005 0.000 0.245 147 I C 2.016 178.002 176.117 -0.219 0.000 1.100 147 I CA 0.976 62.127 61.300 -0.248 0.000 1.374 147 I CB -0.609 37.134 38.000 -0.428 0.000 1.057 147 I HN 0.368 nan 8.210 nan 0.000 0.413 148 H N 0.776 119.808 119.070 -0.063 0.000 2.535 148 H HA 0.300 4.854 4.556 -0.005 0.000 0.273 148 H C 1.187 176.498 175.328 -0.028 0.000 0.983 148 H CA 0.362 56.377 56.048 -0.054 0.000 1.238 148 H CB -0.405 29.309 29.762 -0.079 0.000 1.412 148 H HN 0.226 nan 8.280 nan 0.000 0.562 149 A N 2.314 125.183 122.820 0.081 0.000 2.587 149 A HA -0.005 4.312 4.320 -0.005 0.000 0.235 149 A C 1.259 178.871 177.584 0.046 0.000 1.044 149 A CA 0.234 52.313 52.037 0.069 0.000 0.754 149 A CB 0.147 19.210 19.000 0.105 0.000 0.968 149 A HN 0.596 nan 8.150 nan 0.000 0.509 150 R N 1.218 121.735 120.500 0.027 0.000 2.509 150 R HA 0.154 4.491 4.340 -0.005 0.000 0.297 150 R C -0.567 175.729 176.300 -0.007 0.000 0.951 150 R CA 0.225 56.329 56.100 0.007 0.000 1.103 150 R CB 0.022 30.325 30.300 0.005 0.000 1.283 150 R HN 0.586 nan 8.270 nan 0.000 0.534 151 T N 0.229 114.784 114.554 0.001 0.000 2.912 151 T HA 0.273 4.620 4.350 -0.005 0.000 0.288 151 T C 0.614 175.335 174.700 0.036 0.000 1.030 151 T CA -0.806 61.289 62.100 -0.007 0.000 1.020 151 T CB 2.883 71.730 68.868 -0.035 0.000 1.056 151 T HN -0.050 nan 8.240 nan 0.000 0.480 152 E N 1.110 121.326 120.200 0.027 0.000 2.038 152 E HA -0.173 4.174 4.350 -0.005 0.000 0.195 152 E C 2.303 178.980 176.600 0.129 0.000 1.000 152 E CA 1.664 58.117 56.400 0.088 0.000 0.803 152 E CB -0.046 29.680 29.700 0.044 0.000 0.750 152 E HN 0.734 nan 8.360 nan 0.000 0.448 153 S N 0.530 116.257 115.700 0.045 0.000 2.419 153 S HA -0.099 4.368 4.470 -0.005 0.000 0.233 153 S C 2.122 176.730 174.600 0.014 0.000 1.016 153 S CA 0.906 59.115 58.200 0.016 0.000 0.974 153 S CB -0.092 63.094 63.200 -0.023 0.000 0.786 153 S HN 0.291 nan 8.310 nan 0.000 0.492 154 A N 0.880 123.717 122.820 0.028 0.000 1.897 154 A HA 0.059 4.376 4.320 -0.005 0.000 0.215 154 A C 2.027 179.647 177.584 0.059 0.000 1.181 154 A CA 1.266 53.319 52.037 0.027 0.000 0.620 154 A CB -1.181 17.831 19.000 0.020 0.000 0.821 154 A HN 0.687 nan 8.150 nan 0.000 0.443 155 Y N 0.519 120.806 120.300 -0.023 0.000 2.114 155 Y HA -0.184 4.363 4.550 -0.005 0.000 0.284 155 Y C 2.418 178.310 175.900 -0.013 0.000 1.143 155 Y CA 2.021 60.110 58.100 -0.018 0.000 1.135 155 Y CB -0.265 38.182 38.460 -0.021 0.000 0.980 155 Y HN 0.134 nan 8.280 nan 0.000 0.499 156 R N -0.216 120.157 120.500 -0.212 0.000 2.120 156 R HA -0.115 4.222 4.340 -0.005 0.000 0.234 156 R C 2.080 178.263 176.300 -0.195 0.000 1.123 156 R CA 1.685 57.611 56.100 -0.289 0.000 0.975 156 R CB -0.932 29.320 30.300 -0.079 0.000 0.866 156 R HN 0.418 nan 8.270 nan 0.000 0.446 157 T N 0.887 115.376 114.554 -0.108 0.000 2.777 157 T HA -0.063 4.284 4.350 -0.005 0.000 0.266 157 T C 1.900 176.560 174.700 -0.067 0.000 1.040 157 T CA 1.356 63.417 62.100 -0.064 0.000 1.141 157 T CB -0.119 68.734 68.868 -0.026 0.000 0.868 157 T HN 0.342 nan 8.240 nan 0.000 0.444 158 A N 0.967 123.736 122.820 -0.084 0.000 1.930 158 A HA -0.004 4.313 4.320 -0.005 0.000 0.217 158 A C 2.561 180.087 177.584 -0.096 0.000 1.175 158 A CA 1.055 53.055 52.037 -0.062 0.000 0.627 158 A CB -0.970 18.005 19.000 -0.041 0.000 0.815 158 A HN 0.335 nan 8.150 nan 0.000 0.443 159 V N -0.220 119.571 119.914 -0.206 0.000 2.287 159 V HA -0.259 3.858 4.120 -0.005 0.000 0.248 159 V C 2.858 178.888 176.094 -0.106 0.000 1.053 159 V CA 2.428 64.609 62.300 -0.199 0.000 1.027 159 V CB -0.876 30.738 31.823 -0.349 0.000 0.646 159 V HN 0.694 nan 8.190 nan 0.000 0.447 160 S N -0.947 114.693 115.700 -0.099 0.000 2.359 160 S HA -0.351 4.116 4.470 -0.005 0.000 0.224 160 S C 2.112 176.697 174.600 -0.025 0.000 1.035 160 S CA 2.420 60.588 58.200 -0.053 0.000 1.018 160 S CB -0.316 62.856 63.200 -0.046 0.000 0.876 160 S HN 0.692 nan 8.310 nan 0.000 0.448 161 Q N -0.475 119.315 119.800 -0.017 0.000 2.172 161 Q HA -0.011 4.326 4.340 -0.005 0.000 0.200 161 Q C 2.189 178.201 176.000 0.019 0.000 0.964 161 Q CA 1.296 57.103 55.803 0.008 0.000 0.855 161 Q CB -0.150 28.604 28.738 0.026 0.000 0.918 161 Q HN 0.700 nan 8.270 nan 0.000 0.444 162 M N -0.081 119.528 119.600 0.015 0.000 2.156 162 M HA -0.149 4.328 4.480 -0.005 0.000 0.264 162 M C 2.026 178.345 176.300 0.032 0.000 1.067 162 M CA 1.440 56.762 55.300 0.037 0.000 1.131 162 M CB 0.058 32.678 32.600 0.032 0.000 1.368 162 M HN -0.019 nan 8.290 nan 0.000 0.416 163 K N -0.409 119.996 120.400 0.009 0.000 2.211 163 K HA -0.124 4.193 4.320 -0.005 0.000 0.204 163 K C 0.922 177.529 176.600 0.012 0.000 1.047 163 K CA 1.355 57.647 56.287 0.008 0.000 0.935 163 K CB -0.122 32.373 32.500 -0.008 0.000 0.728 163 K HN 0.683 nan 8.250 nan 0.000 0.452 164 G N 0.522 109.329 108.800 0.012 0.000 2.159 164 G HA2 -0.214 3.743 3.960 -0.005 0.000 0.227 164 G HA3 -0.214 3.743 3.960 -0.005 0.000 0.227 164 G C 0.212 175.115 174.900 0.004 0.000 0.986 164 G CA 0.355 45.463 45.100 0.012 0.000 0.651 164 G HN 0.350 nan 8.290 nan 0.000 0.523 165 D N 0.241 120.641 120.400 0.000 0.000 2.157 165 D HA -0.143 4.494 4.640 -0.005 0.000 0.191 165 D C 2.506 178.806 176.300 -0.000 0.000 1.004 165 D CA 1.285 55.284 54.000 -0.002 0.000 0.854 165 D CB -0.169 40.627 40.800 -0.005 0.000 0.936 165 D HN 0.459 nan 8.370 nan 0.000 0.446 166 L N 0.563 121.785 121.223 -0.001 0.000 2.046 166 L HA -0.174 4.163 4.340 -0.005 0.000 0.208 166 L C 2.272 179.135 176.870 -0.011 0.000 1.077 166 L CA 1.210 56.047 54.840 -0.004 0.000 0.747 166 L CB -0.226 41.828 42.059 -0.009 0.000 0.896 166 L HN 0.024 nan 8.230 nan 0.000 0.432 167 S N -0.595 115.098 115.700 -0.012 0.000 2.370 167 S HA -0.179 4.288 4.470 -0.005 0.000 0.226 167 S C 1.934 176.532 174.600 -0.003 0.000 1.033 167 S CA 1.370 59.564 58.200 -0.009 0.000 1.011 167 S CB -0.450 62.751 63.200 0.002 0.000 0.852 167 S HN 0.263 nan 8.310 nan 0.000 0.457 168 V N 2.463 122.376 119.914 -0.000 0.000 2.255 168 V HA -0.209 3.908 4.120 -0.005 0.000 0.247 168 V C 2.681 178.775 176.094 -0.000 0.000 1.051 168 V CA 1.676 63.976 62.300 0.000 0.000 1.018 168 V CB -0.643 31.180 31.823 0.001 0.000 0.641 168 V HN 0.374 nan 8.190 nan 0.000 0.445 169 R N -0.355 120.145 120.500 0.000 0.000 2.091 169 R HA -0.096 4.241 4.340 -0.005 0.000 0.238 169 R C 2.229 178.530 176.300 0.001 0.000 1.136 169 R CA 1.445 57.546 56.100 0.002 0.000 0.959 169 R CB -0.811 29.492 30.300 0.006 0.000 0.856 169 R HN 0.441 nan 8.270 nan 0.000 0.437 170 L N -0.521 120.700 121.223 -0.003 0.000 2.156 170 L HA -0.025 4.312 4.340 -0.005 0.000 0.208 170 L C 2.520 179.388 176.870 -0.004 0.000 1.095 170 L CA 1.315 56.152 54.840 -0.005 0.000 0.770 170 L CB -0.629 41.420 42.059 -0.016 0.000 0.914 170 L HN 0.278 nan 8.230 nan 0.000 0.439 171 G N -0.526 108.272 108.800 -0.003 0.000 2.432 171 G HA2 -0.191 3.765 3.960 -0.005 0.000 0.219 171 G HA3 -0.191 3.765 3.960 -0.005 0.000 0.219 171 G C 1.558 176.457 174.900 -0.002 0.000 1.135 171 G CA 0.631 45.730 45.100 -0.002 0.000 0.767 171 G HN 0.484 nan 8.290 nan 0.000 0.550 172 G N 0.045 108.845 108.800 -0.001 0.000 2.776 172 G HA2 0.134 4.091 3.960 -0.005 0.000 0.209 172 G HA3 0.134 4.091 3.960 -0.005 0.000 0.209 172 G C 1.502 176.402 174.900 -0.000 0.000 1.145 172 G CA 0.254 45.353 45.100 -0.001 0.000 0.791 172 G HN 0.443 nan 8.290 nan 0.000 0.530 173 L N -1.284 119.939 121.223 -0.000 0.000 2.388 173 L HA 0.242 4.579 4.340 -0.005 0.000 0.209 173 L C 2.802 179.671 176.870 -0.002 0.000 1.061 173 L CA -0.087 54.753 54.840 0.000 0.000 0.834 173 L CB -0.104 41.957 42.059 0.003 0.000 1.029 173 L HN 0.004 nan 8.230 nan 0.000 0.473 174 R N 0.417 120.915 120.500 -0.004 0.000 2.200 174 R HA -0.204 4.133 4.340 -0.005 0.000 0.234 174 R C 1.926 178.221 176.300 -0.008 0.000 1.127 174 R CA 1.102 57.198 56.100 -0.007 0.000 0.989 174 R CB -0.104 30.192 30.300 -0.007 0.000 0.869 174 R HN 0.254 nan 8.270 nan 0.000 0.459 175 E N 0.973 121.170 120.200 -0.006 0.000 2.013 175 E HA -0.249 4.098 4.350 -0.005 0.000 0.202 175 E C 1.875 178.471 176.600 -0.007 0.000 1.018 175 E CA 1.809 58.205 56.400 -0.006 0.000 0.834 175 E CB 0.053 29.750 29.700 -0.004 0.000 0.770 175 E HN 0.208 nan 8.360 nan 0.000 0.459 176 Q N -0.287 119.510 119.800 -0.005 0.000 2.167 176 Q HA 0.007 4.344 4.340 -0.005 0.000 0.202 176 Q C 2.069 178.064 176.000 -0.008 0.000 0.970 176 Q CA 0.854 56.654 55.803 -0.005 0.000 0.855 176 Q CB -0.045 28.691 28.738 -0.003 0.000 0.911 176 Q HN 0.306 nan 8.270 nan 0.000 0.438 177 L N -0.138 121.079 121.223 -0.010 0.000 2.551 177 L HA -0.039 4.298 4.340 -0.005 0.000 0.228 177 L C 1.357 178.216 176.870 -0.019 0.000 1.153 177 L CA 0.192 55.023 54.840 -0.015 0.000 0.851 177 L CB -0.047 42.002 42.059 -0.017 0.000 0.959 177 L HN 0.302 nan 8.230 nan 0.000 0.451 178 I N -0.997 119.564 120.570 -0.015 0.000 2.810 178 I HA -0.075 4.092 4.170 -0.005 0.000 0.262 178 I C 2.524 178.633 176.117 -0.012 0.000 1.131 178 I CA 0.740 62.031 61.300 -0.015 0.000 1.453 178 I CB -0.594 37.397 38.000 -0.014 0.000 1.161 178 I HN 0.252 nan 8.210 nan 0.000 0.444 179 R N 1.223 121.717 120.500 -0.010 0.000 2.075 179 R HA -0.129 4.208 4.340 -0.005 0.000 0.230 179 R C 2.281 178.577 176.300 -0.007 0.000 1.140 179 R CA 2.296 58.391 56.100 -0.008 0.000 0.928 179 R CB -0.009 30.287 30.300 -0.007 0.000 0.834 179 R HN 0.148 nan 8.270 nan 0.000 0.429 180 S N -0.430 115.266 115.700 -0.006 0.000 2.461 180 S HA -0.096 4.371 4.470 -0.005 0.000 0.228 180 S C 1.911 176.509 174.600 -0.003 0.000 1.005 180 S CA 0.717 58.915 58.200 -0.004 0.000 0.942 180 S CB -0.203 62.995 63.200 -0.003 0.000 0.776 180 S HN 0.514 nan 8.310 nan 0.000 0.514 181 C N 1.967 121.262 119.300 -0.008 0.000 2.543 181 C HA 0.239 4.696 4.460 -0.005 0.000 0.281 181 C C 2.933 177.921 174.990 -0.004 0.000 1.276 181 C CA 0.784 59.796 59.018 -0.011 0.000 1.700 181 C CB -1.296 26.430 27.740 -0.023 0.000 2.093 181 C HN 0.569 nan 8.230 nan 0.000 0.488 182 A N -0.107 122.710 122.820 -0.005 0.000 2.125 182 A HA -0.066 4.251 4.320 -0.005 0.000 0.219 182 A C 2.100 179.687 177.584 0.006 0.000 1.156 182 A CA 1.455 53.492 52.037 0.001 0.000 0.671 182 A CB -0.727 18.271 19.000 -0.004 0.000 0.794 182 A HN 0.742 nan 8.150 nan 0.000 0.459 183 L N -0.980 120.245 121.223 0.003 0.000 2.201 183 L HA -0.035 4.302 4.340 -0.005 0.000 0.212 183 L C 1.793 178.672 176.870 0.015 0.000 1.105 183 L CA 1.381 56.224 54.840 0.004 0.000 0.775 183 L CB -0.047 42.013 42.059 0.001 0.000 0.913 183 L HN 0.451 nan 8.230 nan 0.000 0.440 184 I N -2.109 118.473 120.570 0.019 0.000 4.181 184 I HA 0.013 4.179 4.170 -0.005 0.000 0.331 184 I C 1.630 177.769 176.117 0.037 0.000 1.312 184 I CA -0.080 61.237 61.300 0.029 0.000 1.146 184 I CB 0.066 38.080 38.000 0.025 0.000 1.074 184 I HN 0.023 nan 8.210 nan 0.000 0.402 185 E N 1.290 121.508 120.200 0.031 0.000 2.478 185 E HA 0.042 4.389 4.350 -0.005 0.000 0.198 185 E C 1.268 177.906 176.600 0.062 0.000 1.046 185 E CA 0.615 57.036 56.400 0.037 0.000 0.870 185 E CB 0.382 30.094 29.700 0.021 0.000 0.818 185 E HN 0.322 nan 8.360 nan 0.000 0.527 186 L N 1.185 122.454 121.223 0.076 0.000 2.912 186 L HA 0.096 4.433 4.340 -0.005 0.000 0.240 186 L C 0.904 177.883 176.870 0.181 0.000 1.262 186 L CA 0.409 55.333 54.840 0.140 0.000 1.058 186 L CB 0.108 42.223 42.059 0.093 0.000 1.383 186 L HN -0.071 nan 8.230 nan 0.000 0.512 187 E N -0.071 120.199 120.200 0.118 0.000 2.474 187 E HA 0.011 4.358 4.350 -0.005 0.000 0.195 187 E C 1.872 178.510 176.600 0.064 0.000 1.039 187 E CA 0.106 56.565 56.400 0.099 0.000 0.881 187 E CB 0.484 30.221 29.700 0.063 0.000 0.970 187 E HN 0.427 nan 8.360 nan 0.000 0.486 188 L N -0.467 120.791 121.223 0.057 0.000 2.042 188 L HA -0.062 4.275 4.340 -0.005 0.000 0.210 188 L C 1.418 178.224 176.870 -0.105 0.000 1.076 188 L CA 1.799 56.632 54.840 -0.012 0.000 0.749 188 L CB -0.359 41.699 42.059 -0.003 0.000 0.893 188 L HN -0.126 nan 8.230 nan 0.000 0.432 189 D N -1.919 118.339 120.400 -0.237 0.000 2.348 189 D HA 0.154 4.790 4.640 -0.005 0.000 0.283 189 D C 0.804 176.844 176.300 -0.433 0.000 1.096 189 D CA 0.249 53.986 54.000 -0.438 0.000 0.863 189 D CB 0.365 40.726 40.800 -0.732 0.000 1.465 189 D HN 0.347 nan 8.370 nan 0.000 0.515 190 F N 1.878 121.829 119.950 0.003 0.000 2.949 190 F HA 0.240 4.764 4.527 -0.005 0.000 0.291 190 F C 0.463 176.265 175.800 0.003 0.000 1.214 190 F CA 0.029 58.031 58.000 0.002 0.000 1.381 190 F CB 0.227 39.228 39.000 0.002 0.000 1.066 190 F HN -0.370 nan 8.300 nan 0.000 0.520 191 S N 0.530 116.281 115.700 0.086 0.000 2.475 191 S HA 0.307 4.774 4.470 -0.005 0.000 0.249 191 S C 0.540 175.164 174.600 0.041 0.000 1.298 191 S CA -0.373 57.865 58.200 0.063 0.000 1.125 191 S CB 0.738 63.961 63.200 0.038 0.000 1.054 191 S HN 0.321 nan 8.310 nan 0.000 0.484 192 E N 1.992 122.223 120.200 0.051 0.000 2.564 192 E HA 0.190 4.537 4.350 -0.005 0.000 0.203 192 E C 0.353 176.972 176.600 0.032 0.000 0.867 192 E CA 0.140 56.561 56.400 0.035 0.000 1.250 192 E CB 0.530 30.253 29.700 0.038 0.000 1.215 192 E HN 0.525 nan 8.360 nan 0.000 0.566 193 E N 0.994 121.217 120.200 0.038 0.000 3.844 193 E HA 0.064 4.410 4.350 -0.005 0.000 0.260 193 E C -1.485 175.134 176.600 0.032 0.000 1.163 193 E CA -0.096 56.322 56.400 0.030 0.000 1.261 193 E CB 0.342 30.056 29.700 0.023 0.000 1.261 193 E HN -0.038 nan 8.360 nan 0.000 0.399 194 D N 1.286 121.709 120.400 0.039 0.000 2.348 194 D HA 0.273 4.910 4.640 -0.005 0.000 0.253 194 D C -0.350 175.965 176.300 0.026 0.000 1.161 194 D CA -0.027 53.996 54.000 0.038 0.000 0.876 194 D CB 1.057 41.890 40.800 0.055 0.000 1.160 194 D HN 0.103 nan 8.370 nan 0.000 0.459 195 V N 0.846 120.771 119.914 0.017 0.000 3.206 195 V HA 0.618 4.735 4.120 -0.005 0.000 0.305 195 V C -0.416 175.681 176.094 0.005 0.000 1.257 195 V CA -0.951 61.357 62.300 0.012 0.000 1.057 195 V CB 1.992 33.821 31.823 0.011 0.000 1.075 195 V HN 0.387 nan 8.190 nan 0.000 0.443 196 E N 1.281 121.484 120.200 0.004 0.000 3.306 196 E HA 0.611 4.958 4.350 -0.005 0.000 0.197 196 E C -0.136 176.464 176.600 0.001 0.000 0.980 196 E CA 0.389 56.789 56.400 -0.000 0.000 1.259 196 E CB 1.074 30.773 29.700 -0.002 0.000 1.112 196 E HN 1.910 nan 8.360 nan 0.000 0.458 197 F N 0.475 120.426 119.950 0.003 0.000 2.267 197 F HA 0.067 4.591 4.527 -0.005 0.000 0.352 197 F C 0.993 176.796 175.800 0.004 0.000 1.111 197 F CA 1.129 59.131 58.000 0.003 0.000 1.207 197 F CB -2.790 36.210 39.000 0.001 0.000 1.743 197 F HN 0.638 nan 8.300 nan 0.000 0.776 198 Q N 0.207 120.011 119.800 0.006 0.000 2.454 198 Q HA 0.060 4.397 4.340 -0.005 0.000 0.341 198 Q C 1.789 177.793 176.000 0.007 0.000 1.437 198 Q CA 2.039 57.846 55.803 0.007 0.000 0.935 198 Q CB -2.410 26.332 28.738 0.007 0.000 1.164 198 Q HN 2.785 nan 8.270 nan 0.000 0.373 199 S N -0.826 114.879 115.700 0.008 0.000 2.439 199 S HA 0.006 4.473 4.470 -0.005 0.000 0.224 199 S C 1.778 176.384 174.600 0.009 0.000 1.029 199 S CA 0.863 59.067 58.200 0.007 0.000 0.946 199 S CB 0.064 63.268 63.200 0.007 0.000 0.797 199 S HN 0.808 nan 8.310 nan 0.000 0.504 200 R N 0.931 121.438 120.500 0.011 0.000 2.235 200 R HA 0.002 4.339 4.340 -0.005 0.000 0.213 200 R C 1.593 177.900 176.300 0.012 0.000 1.059 200 R CA 0.929 57.037 56.100 0.013 0.000 0.997 200 R CB -0.254 30.056 30.300 0.017 0.000 0.884 200 R HN 0.455 nan 8.270 nan 0.000 0.462 201 D N 0.875 121.282 120.400 0.011 0.000 2.144 201 D HA -0.134 4.503 4.640 -0.005 0.000 0.200 201 D C 1.446 177.751 176.300 0.008 0.000 0.978 201 D CA 1.031 55.037 54.000 0.010 0.000 0.833 201 D CB 0.387 41.192 40.800 0.009 0.000 0.961 201 D HN 0.134 nan 8.370 nan 0.000 0.470 202 E N 0.249 120.453 120.200 0.007 0.000 2.230 202 E HA -0.076 4.271 4.350 -0.005 0.000 0.192 202 E C 2.155 178.757 176.600 0.005 0.000 0.987 202 E CA -0.052 56.351 56.400 0.005 0.000 0.841 202 E CB -0.004 29.698 29.700 0.003 0.000 0.783 202 E HN 0.267 nan 8.360 nan 0.000 0.481 203 L N 1.118 122.344 121.223 0.006 0.000 2.093 203 L HA -0.124 4.213 4.340 -0.005 0.000 0.208 203 L C 2.145 179.017 176.870 0.004 0.000 1.085 203 L CA 1.594 56.437 54.840 0.005 0.000 0.755 203 L CB -0.528 41.535 42.059 0.007 0.000 0.904 203 L HN 0.008 nan 8.230 nan 0.000 0.435 204 T N -0.782 113.775 114.554 0.005 0.000 2.821 204 T HA -0.160 4.187 4.350 -0.005 0.000 0.267 204 T C 1.925 176.628 174.700 0.004 0.000 1.046 204 T CA 1.439 63.542 62.100 0.005 0.000 1.139 204 T CB -0.173 68.699 68.868 0.007 0.000 0.871 204 T HN 0.198 nan 8.240 nan 0.000 0.454 205 M N 1.026 120.629 119.600 0.005 0.000 2.229 205 M HA -0.020 4.457 4.480 -0.005 0.000 0.264 205 M C 2.361 178.663 176.300 0.004 0.000 1.063 205 M CA 1.185 56.488 55.300 0.005 0.000 1.114 205 M CB -0.692 31.911 32.600 0.005 0.000 1.387 205 M HN 0.251 nan 8.290 nan 0.000 0.420 206 Q N -0.086 119.716 119.800 0.003 0.000 2.079 206 Q HA -0.111 4.226 4.340 -0.005 0.000 0.200 206 Q C 2.029 178.030 176.000 0.002 0.000 0.974 206 Q CA 1.188 56.992 55.803 0.002 0.000 0.840 206 Q CB -0.098 28.640 28.738 0.001 0.000 0.898 206 Q HN 0.451 nan 8.270 nan 0.000 0.430 207 I N 0.873 121.445 120.570 0.002 0.000 2.286 207 I HA -0.184 3.983 4.170 -0.005 0.000 0.245 207 I C 2.081 178.200 176.117 0.003 0.000 1.104 207 I CA 1.148 62.449 61.300 0.002 0.000 1.397 207 I CB -1.025 36.975 38.000 0.001 0.000 1.072 207 I HN 0.258 nan 8.210 nan 0.000 0.417 208 E N 0.466 120.668 120.200 0.003 0.000 2.110 208 E HA -0.175 4.171 4.350 -0.005 0.000 0.193 208 E C 1.958 178.562 176.600 0.006 0.000 0.988 208 E CA 1.872 58.275 56.400 0.005 0.000 0.804 208 E CB -0.002 29.701 29.700 0.005 0.000 0.745 208 E HN 0.482 nan 8.360 nan 0.000 0.458 209 T N 1.236 115.793 114.554 0.005 0.000 3.043 209 T HA -0.001 4.346 4.350 -0.005 0.000 0.263 209 T C 1.696 176.399 174.700 0.006 0.000 1.094 209 T CA 0.171 62.274 62.100 0.006 0.000 1.127 209 T CB 0.161 69.032 68.868 0.005 0.000 0.905 209 T HN 0.069 nan 8.240 nan 0.000 0.490 210 L N 0.933 122.159 121.223 0.005 0.000 2.095 210 L HA 0.135 4.472 4.340 -0.005 0.000 0.204 210 L C 2.619 179.492 176.870 0.006 0.000 1.080 210 L CA 1.395 56.238 54.840 0.005 0.000 0.759 210 L CB -0.470 41.591 42.059 0.003 0.000 0.914 210 L HN 0.107 nan 8.230 nan 0.000 0.439 211 R N -0.052 120.451 120.500 0.005 0.000 2.090 211 R HA -0.100 4.237 4.340 -0.005 0.000 0.228 211 R C 2.352 178.656 176.300 0.007 0.000 1.110 211 R CA 1.513 57.615 56.100 0.004 0.000 0.973 211 R CB -0.035 30.267 30.300 0.003 0.000 0.869 211 R HN 0.551 nan 8.270 nan 0.000 0.440 212 S N 0.158 115.864 115.700 0.009 0.000 2.428 212 S HA -0.039 4.428 4.470 -0.005 0.000 0.230 212 S C 1.662 176.271 174.600 0.016 0.000 1.014 212 S CA 0.556 58.764 58.200 0.013 0.000 0.957 212 S CB -0.033 63.175 63.200 0.012 0.000 0.784 212 S HN 0.237 nan 8.310 nan 0.000 0.499 213 E N 1.046 121.254 120.200 0.013 0.000 2.106 213 E HA -0.022 4.325 4.350 -0.005 0.000 0.192 213 E C 2.185 178.796 176.600 0.018 0.000 0.984 213 E CA 0.971 57.380 56.400 0.015 0.000 0.806 213 E CB -0.262 29.445 29.700 0.011 0.000 0.750 213 E HN 0.469 nan 8.360 nan 0.000 0.458 214 V N 2.040 121.963 119.914 0.014 0.000 2.453 214 V HA -0.201 3.916 4.120 -0.005 0.000 0.247 214 V C 2.064 178.169 176.094 0.019 0.000 1.048 214 V CA 1.291 63.598 62.300 0.012 0.000 1.049 214 V CB -0.487 31.337 31.823 0.001 0.000 0.672 214 V HN 0.267 nan 8.190 nan 0.000 0.457 215 N N 0.081 118.793 118.700 0.020 0.000 2.244 215 N HA -0.189 4.548 4.740 -0.005 0.000 0.183 215 N C 2.091 177.631 175.510 0.049 0.000 1.016 215 N CA 1.142 54.211 53.050 0.030 0.000 0.866 215 N CB -0.123 38.379 38.487 0.024 0.000 0.980 215 N HN 0.421 nan 8.380 nan 0.000 0.430 216 R N 1.295 121.821 120.500 0.044 0.000 2.105 216 R HA -0.090 4.247 4.340 -0.005 0.000 0.239 216 R C 2.136 178.477 176.300 0.069 0.000 1.135 216 R CA 0.932 57.062 56.100 0.051 0.000 0.967 216 R CB -0.094 30.228 30.300 0.038 0.000 0.861 216 R HN 0.185 nan 8.270 nan 0.000 0.442 217 L N 0.735 121.999 121.223 0.068 0.000 2.023 217 L HA -0.111 4.226 4.340 -0.005 0.000 0.205 217 L C 2.563 179.518 176.870 0.141 0.000 1.073 217 L CA 1.211 56.106 54.840 0.091 0.000 0.745 217 L CB -0.659 41.441 42.059 0.069 0.000 0.900 217 L HN 0.297 nan 8.230 nan 0.000 0.435 218 I N -2.158 118.490 120.570 0.131 0.000 2.502 218 I HA -0.275 3.892 4.170 -0.005 0.000 0.258 218 I C 1.676 177.971 176.117 0.297 0.000 1.172 218 I CA 1.578 63.008 61.300 0.216 0.000 1.430 218 I CB -0.499 37.551 38.000 0.083 0.000 1.086 218 I HN 0.208 nan 8.210 nan 0.000 0.440 219 D N 1.476 121.990 120.400 0.190 0.000 2.149 219 D HA -0.123 4.514 4.640 -0.005 0.000 0.201 219 D C 2.597 178.994 176.300 0.162 0.000 0.972 219 D CA 1.873 55.971 54.000 0.162 0.000 0.835 219 D CB -0.118 40.750 40.800 0.112 0.000 0.966 219 D HN 0.621 nan 8.370 nan 0.000 0.476 220 S N -0.381 115.420 115.700 0.168 0.000 2.474 220 S HA -0.196 4.271 4.470 -0.005 0.000 0.235 220 S C 2.053 176.750 174.600 0.163 0.000 0.997 220 S CA 0.259 58.555 58.200 0.160 0.000 0.949 220 S CB -0.844 62.434 63.200 0.130 0.000 0.766 220 S HN 0.398 nan 8.310 nan 0.000 0.517 221 Y N 1.762 122.087 120.300 0.041 0.000 2.315 221 Y HA -0.191 4.356 4.550 -0.005 0.000 0.288 221 Y C 2.630 178.453 175.900 -0.129 0.000 1.154 221 Y CA 1.651 59.716 58.100 -0.058 0.000 1.229 221 Y CB -0.277 38.090 38.460 -0.155 0.000 0.980 221 Y HN 0.300 nan 8.280 nan 0.000 0.540 222 Q N -0.613 119.075 119.800 -0.187 0.000 2.050 222 Q HA -0.221 4.116 4.340 -0.005 0.000 0.202 222 Q C 2.077 177.886 176.000 -0.319 0.000 0.980 222 Q CA 2.113 57.736 55.803 -0.300 0.000 0.840 222 Q CB -0.293 28.325 28.738 -0.200 0.000 0.898 222 Q HN 0.559 nan 8.270 nan 0.000 0.424 223 H N -1.686 117.298 119.070 -0.144 0.000 2.363 223 H HA 0.036 4.589 4.556 -0.005 0.000 0.301 223 H C 1.810 177.048 175.328 -0.151 0.000 1.074 223 H CA 1.284 57.258 56.048 -0.123 0.000 1.354 223 H CB -0.361 29.360 29.762 -0.067 0.000 1.397 223 H HN 0.454 nan 8.280 nan 0.000 0.516 224 G N 0.758 109.549 108.800 -0.015 0.000 2.446 224 G HA2 -0.287 3.670 3.960 -0.005 0.000 0.217 224 G HA3 -0.287 3.670 3.960 -0.005 0.000 0.217 224 G C 1.899 176.714 174.900 -0.142 0.000 1.168 224 G CA 0.579 45.657 45.100 -0.037 0.000 0.771 224 G HN 0.290 nan 8.290 nan 0.000 0.551 225 R N -0.127 120.149 120.500 -0.374 0.000 2.105 225 R HA -0.008 4.329 4.340 -0.005 0.000 0.239 225 R C 2.617 178.766 176.300 -0.252 0.000 1.135 225 R CA 1.175 57.032 56.100 -0.405 0.000 0.967 225 R CB -0.323 29.516 30.300 -0.767 0.000 0.861 225 R HN 0.449 nan 8.270 nan 0.000 0.442 226 I N -0.057 120.370 120.570 -0.238 0.000 2.179 226 I HA -0.279 3.888 4.170 -0.005 0.000 0.242 226 I C 2.209 178.230 176.117 -0.159 0.000 1.088 226 I CA 1.109 62.292 61.300 -0.195 0.000 1.357 226 I CB -0.129 37.766 38.000 -0.176 0.000 1.051 226 I HN 0.014 nan 8.210 nan 0.000 0.409 227 V N -0.062 119.786 119.914 -0.110 0.000 2.343 227 V HA -0.283 3.834 4.120 -0.005 0.000 0.247 227 V C 2.543 178.593 176.094 -0.074 0.000 1.051 227 V CA 2.181 64.432 62.300 -0.082 0.000 1.036 227 V CB -0.705 31.091 31.823 -0.046 0.000 0.654 227 V HN 0.537 nan 8.190 nan 0.000 0.451 228 S N 1.258 116.918 115.700 -0.068 0.000 2.335 228 S HA -0.205 4.262 4.470 -0.005 0.000 0.216 228 S C 1.741 176.306 174.600 -0.059 0.000 1.032 228 S CA 1.686 59.859 58.200 -0.046 0.000 1.000 228 S CB -0.275 62.908 63.200 -0.028 0.000 0.928 228 S HN 0.845 nan 8.310 nan 0.000 0.434 229 E N 0.074 120.223 120.200 -0.084 0.000 2.548 229 E HA 0.455 4.802 4.350 -0.005 0.000 0.206 229 E C 0.799 177.333 176.600 -0.111 0.000 1.005 229 E CA -0.003 56.347 56.400 -0.083 0.000 0.951 229 E CB -0.017 29.642 29.700 -0.069 0.000 1.035 229 E HN 0.667 nan 8.360 nan 0.000 0.470 230 G N 0.743 109.453 108.800 -0.150 0.000 2.814 230 G HA2 -0.254 3.703 3.960 -0.005 0.000 0.677 230 G HA3 -0.254 3.703 3.960 -0.005 0.000 0.677 230 G C -0.240 174.531 174.900 -0.216 0.000 1.429 230 G CA -0.396 44.575 45.100 -0.214 0.000 0.868 230 G HN 0.180 nan 8.290 nan 0.000 0.553 231 V N 1.740 121.470 119.914 -0.307 0.000 2.421 231 V HA 0.391 4.508 4.120 -0.005 0.000 0.271 231 V C 1.338 177.405 176.094 -0.045 0.000 1.031 231 V CA 0.518 62.703 62.300 -0.192 0.000 1.032 231 V CB 0.519 32.200 31.823 -0.236 0.000 1.009 231 V HN 1.496 nan 8.190 nan 0.000 0.477 232 S N 3.920 119.597 115.700 -0.039 0.000 2.488 232 S HA 0.436 4.903 4.470 -0.005 0.000 0.278 232 S C 0.180 174.795 174.600 0.026 0.000 1.259 232 S CA -0.435 57.761 58.200 -0.006 0.000 1.061 232 S CB 0.715 63.894 63.200 -0.035 0.000 0.910 232 S HN 0.934 nan 8.310 nan 0.000 0.491 233 T N 0.048 114.634 114.554 0.053 0.000 2.848 233 T HA 0.594 4.941 4.350 -0.005 0.000 0.285 233 T C -0.478 174.216 174.700 -0.010 0.000 0.995 233 T CA -0.810 61.313 62.100 0.038 0.000 0.970 233 T CB 1.061 69.989 68.868 0.099 0.000 0.976 233 T HN 0.495 nan 8.240 nan 0.000 0.441 234 V N 4.303 124.182 119.914 -0.059 0.000 2.481 234 V HA 0.470 4.587 4.120 -0.005 0.000 0.286 234 V C 0.071 176.100 176.094 -0.107 0.000 1.042 234 V CA -0.891 61.361 62.300 -0.081 0.000 0.928 234 V CB 1.252 33.013 31.823 -0.104 0.000 0.986 234 V HN 0.875 nan 8.190 nan 0.000 0.462 235 I N 4.556 125.064 120.570 -0.103 0.000 2.330 235 I HA 0.632 4.799 4.170 -0.005 0.000 0.286 235 I C 0.469 176.487 176.117 -0.165 0.000 1.025 235 I CA 0.020 61.238 61.300 -0.137 0.000 1.197 235 I CB 1.178 39.107 38.000 -0.119 0.000 1.358 235 I HN 0.704 nan 8.210 nan 0.000 0.467 236 A N 4.738 127.420 122.820 -0.229 0.000 2.288 236 A HA 1.025 5.342 4.320 -0.005 0.000 0.328 236 A C 0.135 177.342 177.584 -0.628 0.000 1.123 236 A CA -0.321 51.538 52.037 -0.296 0.000 0.861 236 A CB 1.432 20.346 19.000 -0.142 0.000 1.272 236 A HN 0.902 nan 8.150 nan 0.000 0.490 237 G N -0.199 108.199 108.800 -0.670 0.000 2.316 237 G HA2 0.266 4.222 3.960 -0.005 0.000 0.468 237 G HA3 0.266 4.222 3.960 -0.005 0.000 0.468 237 G C -1.042 173.708 174.900 -0.249 0.000 1.523 237 G CA -0.888 43.775 45.100 -0.729 0.000 0.972 237 G HN 0.746 nan 8.290 nan 0.000 0.667 238 K N 0.959 121.296 120.400 -0.104 0.000 2.180 238 K HA 0.424 4.741 4.320 -0.005 0.000 0.251 238 K C -2.041 174.533 176.600 -0.043 0.000 1.014 238 K CA -1.216 55.056 56.287 -0.025 0.000 0.913 238 K CB 0.440 32.961 32.500 0.035 0.000 1.008 238 K HN 0.262 nan 8.250 nan 0.000 0.490 239 P HA -0.186 nan 4.420 nan 0.000 0.264 239 P C -0.032 177.252 177.300 -0.027 0.000 1.173 239 P CA 0.750 63.833 63.100 -0.028 0.000 0.761 239 P CB 0.272 31.962 31.700 -0.015 0.000 0.794 240 N N 0.532 119.213 118.700 -0.032 0.000 2.878 240 N HA -0.261 4.476 4.740 -0.005 0.000 0.247 240 N C 0.921 176.410 175.510 -0.034 0.000 1.021 240 N CA 0.910 53.943 53.050 -0.029 0.000 0.873 240 N CB -1.095 37.382 38.487 -0.018 0.000 1.128 240 N HN 0.465 nan 8.380 nan 0.000 0.571 241 A N 0.152 122.943 122.820 -0.049 0.000 1.969 241 A HA 0.327 4.644 4.320 -0.005 0.000 0.218 241 A C 1.751 179.299 177.584 -0.061 0.000 1.169 241 A CA 2.554 54.557 52.037 -0.058 0.000 0.635 241 A CB -0.400 18.539 19.000 -0.102 0.000 0.810 241 A HN 1.352 nan 8.150 nan 0.000 0.445 242 G N -1.594 107.166 108.800 -0.067 0.000 2.151 242 G HA2 -0.156 3.801 3.960 -0.005 0.000 0.140 242 G HA3 -0.156 3.801 3.960 -0.005 0.000 0.140 242 G C 0.737 175.587 174.900 -0.082 0.000 1.020 242 G CA 0.501 45.560 45.100 -0.067 0.000 0.688 242 G HN 0.423 nan 8.290 nan 0.000 0.500 243 K N 0.562 120.906 120.400 -0.092 0.000 2.009 243 K HA -0.076 4.241 4.320 -0.005 0.000 0.210 243 K C 2.672 179.220 176.600 -0.088 0.000 1.049 243 K CA 1.736 57.962 56.287 -0.102 0.000 0.929 243 K CB -0.293 32.142 32.500 -0.107 0.000 0.714 243 K HN 0.297 nan 8.250 nan 0.000 0.440 244 S N 0.310 115.966 115.700 -0.072 0.000 2.356 244 S HA -0.146 4.321 4.470 -0.005 0.000 0.223 244 S C 1.903 176.461 174.600 -0.069 0.000 1.032 244 S CA 1.952 60.114 58.200 -0.064 0.000 1.005 244 S CB -0.409 62.761 63.200 -0.051 0.000 0.867 244 S HN 0.323 nan 8.310 nan 0.000 0.449 245 T N 2.570 117.083 114.554 -0.069 0.000 2.788 245 T HA 0.003 4.350 4.350 -0.005 0.000 0.268 245 T C 1.740 176.387 174.700 -0.088 0.000 1.044 245 T CA 1.126 63.184 62.100 -0.070 0.000 1.139 245 T CB -0.344 68.487 68.868 -0.061 0.000 0.867 245 T HN 0.296 nan 8.240 nan 0.000 0.454 246 L N 0.218 121.381 121.223 -0.101 0.000 2.044 246 L HA 0.047 4.384 4.340 -0.005 0.000 0.205 246 L C 2.426 179.204 176.870 -0.153 0.000 1.075 246 L CA 1.159 55.922 54.840 -0.128 0.000 0.747 246 L CB -0.419 41.562 42.059 -0.131 0.000 0.903 246 L HN 0.260 nan 8.230 nan 0.000 0.435 247 L N 1.040 122.184 121.223 -0.131 0.000 1.971 247 L HA -0.328 4.009 4.340 -0.005 0.000 0.215 247 L C 2.430 179.216 176.870 -0.139 0.000 1.072 247 L CA 2.413 57.175 54.840 -0.130 0.000 0.758 247 L CB -0.534 41.472 42.059 -0.088 0.000 0.889 247 L HN 0.533 nan 8.230 nan 0.000 0.433 248 N N -1.618 117.018 118.700 -0.107 0.000 2.459 248 N HA -0.145 4.592 4.740 -0.005 0.000 0.181 248 N C 1.451 176.895 175.510 -0.110 0.000 1.046 248 N CA 1.586 54.581 53.050 -0.093 0.000 0.904 248 N CB -1.042 37.406 38.487 -0.064 0.000 0.964 248 N HN 0.521 nan 8.380 nan 0.000 0.444 249 T N -1.500 112.974 114.554 -0.133 0.000 3.043 249 T HA 0.174 4.521 4.350 -0.005 0.000 0.263 249 T C 1.845 176.421 174.700 -0.205 0.000 1.094 249 T CA 0.113 62.130 62.100 -0.138 0.000 1.127 249 T CB -0.353 68.443 68.868 -0.121 0.000 0.905 249 T HN 0.097 nan 8.240 nan 0.000 0.490 250 L N 0.268 121.306 121.223 -0.308 0.000 2.610 250 L HA 0.323 4.660 4.340 -0.005 0.000 0.232 250 L C 0.565 177.096 176.870 -0.565 0.000 1.149 250 L CA 0.283 54.781 54.840 -0.570 0.000 0.872 250 L CB -0.308 41.260 42.059 -0.819 0.000 0.992 250 L HN 0.269 nan 8.230 nan 0.000 0.447 271 E N -0.037 120.180 120.200 0.028 0.000 2.312 271 E HA 0.643 4.990 4.350 -0.005 0.000 0.267 271 E C -0.727 175.929 176.600 0.093 0.000 0.894 271 E CA -0.431 55.998 56.400 0.048 0.000 0.773 271 E CB 2.026 31.748 29.700 0.037 0.000 1.241 271 E HN 0.360 nan 8.360 nan 0.000 0.432 272 C N 0.354 119.728 119.300 0.124 0.000 3.086 272 C HA 0.861 5.318 4.460 -0.005 0.000 0.311 272 C C -0.817 174.338 174.990 0.276 0.000 1.260 272 C CA -1.211 57.924 59.018 0.196 0.000 1.426 272 C CB 0.120 27.918 27.740 0.098 0.000 1.826 272 C HN 0.719 nan 8.230 nan 0.000 0.474 273 F N -0.321 119.692 119.950 0.103 0.000 2.629 273 F HA 0.941 5.465 4.527 -0.004 0.000 0.316 273 F C -1.278 174.633 175.800 0.186 0.000 1.081 273 F CA -2.101 55.966 58.000 0.112 0.000 0.954 273 F CB 0.769 39.821 39.000 0.085 0.000 1.337 273 F HN 0.610 nan 8.300 nan 0.000 0.474 274 I N 1.647 122.205 120.570 -0.021 0.000 2.493 274 I HA 0.511 4.678 4.170 -0.005 0.000 0.298 274 I C -1.289 174.856 176.117 0.047 0.000 0.998 274 I CA -0.679 60.568 61.300 -0.088 0.000 1.137 274 I CB 1.889 39.883 38.000 -0.010 0.000 1.310 274 I HN 0.873 nan 8.210 nan 0.000 0.445 275 H N 4.162 123.206 119.070 -0.043 0.000 3.087 275 H HA 0.236 4.789 4.556 -0.005 0.000 0.348 275 H C -1.091 174.292 175.328 0.092 0.000 1.092 275 H CA -0.497 55.605 56.048 0.091 0.000 1.285 275 H CB 1.198 31.059 29.762 0.166 0.000 1.875 275 H HN 0.592 nan 8.280 nan 0.000 0.512 276 D N 4.446 124.547 120.400 -0.499 0.000 2.689 276 D HA -0.207 4.430 4.640 -0.005 0.000 0.237 276 D C -0.304 175.904 176.300 -0.154 0.000 1.148 276 D CA 1.526 55.318 54.000 -0.347 0.000 0.656 276 D CB -0.623 39.948 40.800 -0.382 0.000 1.050 276 D HN 0.868 nan 8.370 nan 0.000 0.426 277 K N -2.343 117.988 120.400 -0.115 0.000 3.130 277 K HA -0.222 4.095 4.320 -0.005 0.000 0.282 277 K C -0.340 176.190 176.600 -0.117 0.000 1.145 277 K CA 1.463 57.697 56.287 -0.088 0.000 0.831 277 K CB -1.619 30.840 32.500 -0.069 0.000 1.226 277 K HN 0.378 nan 8.250 nan 0.000 0.478 278 T N 0.375 114.834 114.554 -0.159 0.000 2.893 278 T HA 0.519 4.866 4.350 -0.005 0.000 0.293 278 T C -0.421 174.011 174.700 -0.446 0.000 1.027 278 T CA -0.763 61.155 62.100 -0.303 0.000 0.988 278 T CB 2.144 70.788 68.868 -0.372 0.000 1.043 278 T HN 0.170 nan 8.240 nan 0.000 0.461 279 M N 3.036 122.340 119.600 -0.494 0.000 2.264 279 M HA 0.612 5.089 4.480 -0.005 0.000 0.352 279 M C -1.747 174.155 176.300 -0.664 0.000 1.173 279 M CA -0.669 54.369 55.300 -0.437 0.000 1.075 279 M CB 0.571 33.034 32.600 -0.229 0.000 1.621 279 M HN 0.568 nan 8.290 nan 0.000 0.457 280 F N 3.725 123.504 119.950 -0.285 0.000 2.445 280 F HA 0.456 4.979 4.527 -0.007 0.000 0.348 280 F C -0.018 175.759 175.800 -0.038 0.000 1.125 280 F CA -0.727 57.165 58.000 -0.179 0.000 0.983 280 F CB 1.188 40.039 39.000 -0.248 0.000 1.198 280 F HN 0.433 nan 8.300 nan 0.000 0.436 281 R N 4.913 125.475 120.500 0.105 0.000 2.272 281 R HA 0.344 4.681 4.340 -0.005 0.000 0.334 281 R C -0.787 175.577 176.300 0.106 0.000 1.117 281 R CA -0.305 55.844 56.100 0.082 0.000 0.966 281 R CB 0.275 30.584 30.300 0.016 0.000 1.049 281 R HN 0.600 nan 8.270 nan 0.000 0.477 282 L N 2.086 123.387 121.223 0.130 0.000 2.349 282 L HA 0.412 4.749 4.340 -0.005 0.000 0.275 282 L C 0.788 177.678 176.870 0.034 0.000 1.115 282 L CA -0.019 54.873 54.840 0.086 0.000 0.820 282 L CB 1.257 43.371 42.059 0.091 0.000 1.135 282 L HN 0.548 nan 8.230 nan 0.000 0.445 283 T N -0.077 114.480 114.554 0.005 0.000 2.661 283 T HA 0.210 4.557 4.350 -0.005 0.000 0.305 283 T C -1.369 173.313 174.700 -0.030 0.000 1.441 283 T CA -0.632 61.461 62.100 -0.011 0.000 0.999 283 T CB 1.643 70.506 68.868 -0.008 0.000 1.650 283 T HN 0.555 nan 8.240 nan 0.000 0.489 306 K N 3.674 124.080 120.400 0.010 0.000 2.310 306 K HA 0.411 4.728 4.320 -0.005 0.000 0.290 306 K C -0.060 176.533 176.600 -0.011 0.000 1.077 306 K CA 0.063 56.361 56.287 0.017 0.000 0.922 306 K CB 1.184 33.695 32.500 0.018 0.000 1.057 306 K HN 0.907 nan 8.250 nan 0.000 0.479 307 M N 1.132 120.722 119.600 -0.018 0.000 2.414 307 M HA 0.066 4.543 4.480 -0.005 0.000 0.251 307 M C 0.562 176.767 176.300 -0.160 0.000 1.116 307 M CA 0.013 55.208 55.300 -0.175 0.000 1.056 307 M CB 0.622 33.002 32.600 -0.366 0.000 1.388 307 M HN 0.480 nan 8.290 nan 0.000 0.487 308 A N 2.377 125.248 122.820 0.084 0.000 2.522 308 A HA 0.121 4.438 4.320 -0.005 0.000 0.256 308 A C 0.067 177.683 177.584 0.053 0.000 1.086 308 A CA 0.272 52.392 52.037 0.139 0.000 0.763 308 A CB -0.028 19.051 19.000 0.133 0.000 1.024 308 A HN 0.530 nan 8.150 nan 0.000 0.502 309 E N -0.961 119.269 120.200 0.051 0.000 4.220 309 E HA -0.107 4.240 4.350 -0.005 0.000 0.160 309 E C -0.414 176.171 176.600 -0.025 0.000 1.630 309 E CA 1.250 57.657 56.400 0.012 0.000 0.960 309 E CB -1.825 27.884 29.700 0.014 0.000 1.061 309 E HN 1.822 nan 8.360 nan 0.000 0.360 310 A N 2.481 125.278 122.820 -0.037 0.000 2.480 310 A HA 0.455 4.772 4.320 -0.005 0.000 0.289 310 A C 0.561 178.122 177.584 -0.039 0.000 1.044 310 A CA -0.599 51.404 52.037 -0.056 0.000 0.761 310 A CB 1.003 19.940 19.000 -0.104 0.000 1.289 310 A HN 0.104 nan 8.150 nan 0.000 0.401 311 D N 0.702 121.082 120.400 -0.032 0.000 2.149 311 D HA 0.012 4.649 4.640 -0.005 0.000 0.201 311 D C 0.286 176.589 176.300 0.005 0.000 0.972 311 D CA 1.517 55.505 54.000 -0.020 0.000 0.835 311 D CB 0.292 41.073 40.800 -0.033 0.000 0.966 311 D HN 0.402 nan 8.370 nan 0.000 0.476 312 L N 0.680 121.905 121.223 0.003 0.000 2.439 312 L HA 0.389 4.726 4.340 -0.005 0.000 0.270 312 L C -1.476 175.347 176.870 -0.078 0.000 0.972 312 L CA -0.531 54.305 54.840 -0.007 0.000 0.836 312 L CB 1.944 44.032 42.059 0.048 0.000 1.255 312 L HN -0.218 nan 8.230 nan 0.000 0.404 313 I N 5.935 126.405 120.570 -0.167 0.000 2.354 313 I HA 0.377 4.544 4.170 -0.005 0.000 0.292 313 I C -0.685 175.176 176.117 -0.426 0.000 0.989 313 I CA -0.544 60.571 61.300 -0.309 0.000 1.188 313 I CB 1.446 39.201 38.000 -0.408 0.000 1.342 313 I HN 0.452 nan 8.210 nan 0.000 0.457 314 L N 6.967 128.011 121.223 -0.298 0.000 2.276 314 L HA 0.355 4.692 4.340 -0.005 0.000 0.286 314 L C -0.842 175.894 176.870 -0.225 0.000 1.024 314 L CA -0.660 54.029 54.840 -0.253 0.000 0.826 314 L CB 0.767 42.726 42.059 -0.167 0.000 1.211 314 L HN 0.516 nan 8.230 nan 0.000 0.422 315 Y N 4.512 124.629 120.300 -0.306 0.000 2.383 315 Y HA 0.372 4.921 4.550 -0.003 0.000 0.344 315 Y C -0.273 175.598 175.900 -0.048 0.000 0.986 315 Y CA -0.218 57.814 58.100 -0.113 0.000 1.175 315 Y CB 0.776 39.279 38.460 0.071 0.000 1.152 315 Y HN 0.451 nan 8.280 nan 0.000 0.511 316 L N 8.041 129.096 121.223 -0.280 0.000 2.292 316 L HA 0.475 4.812 4.340 -0.005 0.000 0.284 316 L C -0.861 175.963 176.870 -0.077 0.000 1.065 316 L CA -0.762 53.995 54.840 -0.138 0.000 0.806 316 L CB 0.994 42.947 42.059 -0.176 0.000 1.175 316 L HN 0.648 nan 8.230 nan 0.000 0.431 317 L N 1.503 122.772 121.223 0.077 0.000 2.455 317 L HA 0.532 4.869 4.340 -0.005 0.000 0.264 317 L C -1.245 175.656 176.870 0.052 0.000 0.968 317 L CA -1.001 53.908 54.840 0.115 0.000 0.827 317 L CB 2.219 44.426 42.059 0.247 0.000 1.317 317 L HN 0.465 nan 8.230 nan 0.000 0.407 318 D N 3.803 124.221 120.400 0.030 0.000 2.348 318 D HA 0.148 4.785 4.640 -0.005 0.000 0.259 318 D C 0.127 176.437 176.300 0.016 0.000 1.296 318 D CA -0.212 53.795 54.000 0.012 0.000 0.931 318 D CB 1.203 42.002 40.800 -0.001 0.000 1.067 318 D HN 0.555 nan 8.370 nan 0.000 0.503 319 L N 2.709 123.940 121.223 0.012 0.000 2.601 319 L HA 0.227 4.564 4.340 -0.005 0.000 0.277 319 L C 1.666 178.540 176.870 0.005 0.000 1.219 319 L CA 1.517 56.364 54.840 0.010 0.000 0.915 319 L CB -0.082 41.979 42.059 0.003 0.000 1.160 319 L HN 0.776 nan 8.230 nan 0.000 0.494 320 G N 1.898 110.702 108.800 0.007 0.000 2.205 320 G HA2 -0.423 3.534 3.960 -0.005 0.000 0.269 320 G HA3 -0.423 3.534 3.960 -0.005 0.000 0.269 320 G C 0.775 175.677 174.900 0.004 0.000 0.977 320 G CA 1.218 46.320 45.100 0.004 0.000 0.652 320 G HN 1.241 nan 8.290 nan 0.000 0.539 321 T N -0.702 113.855 114.554 0.006 0.000 2.990 321 T HA 0.486 4.833 4.350 -0.005 0.000 0.249 321 T C 0.814 175.519 174.700 0.008 0.000 1.039 321 T CA 0.900 63.003 62.100 0.004 0.000 1.036 321 T CB 0.070 68.939 68.868 0.001 0.000 0.994 321 T HN 0.485 nan 8.240 nan 0.000 0.489 322 E N 1.691 121.899 120.200 0.015 0.000 2.299 322 E HA 0.214 4.561 4.350 -0.005 0.000 0.272 322 E C 0.629 177.238 176.600 0.015 0.000 1.043 322 E CA -0.399 56.013 56.400 0.020 0.000 0.895 322 E CB 1.318 31.038 29.700 0.033 0.000 1.011 322 E HN 0.386 nan 8.360 nan 0.000 0.432 323 R N 2.303 122.810 120.500 0.013 0.000 2.064 323 R HA -0.025 4.312 4.340 -0.005 0.000 0.228 323 R C 0.718 177.025 176.300 0.011 0.000 1.144 323 R CA 0.858 56.964 56.100 0.010 0.000 0.932 323 R CB -0.083 30.222 30.300 0.008 0.000 0.833 323 R HN 0.429 nan 8.270 nan 0.000 0.429 324 L N 2.167 123.399 121.223 0.015 0.000 2.395 324 L HA 0.038 4.375 4.340 -0.005 0.000 0.268 324 L C 0.354 177.235 176.870 0.018 0.000 1.223 324 L CA -0.169 54.680 54.840 0.015 0.000 1.093 324 L CB 0.599 42.668 42.059 0.016 0.000 1.349 324 L HN 0.163 nan 8.230 nan 0.000 0.427 325 D N 0.133 120.541 120.400 0.013 0.000 2.363 325 D HA -0.129 4.508 4.640 -0.005 0.000 0.220 325 D C 0.832 177.134 176.300 0.004 0.000 0.994 325 D CA 0.636 54.643 54.000 0.013 0.000 0.890 325 D CB 0.364 41.169 40.800 0.009 0.000 0.906 325 D HN 0.361 nan 8.370 nan 0.000 0.530 326 D N -0.044 120.356 120.400 0.000 0.000 2.413 326 D HA -0.010 4.627 4.640 -0.005 0.000 0.237 326 D C 0.919 177.212 176.300 -0.011 0.000 1.171 326 D CA 0.103 54.097 54.000 -0.010 0.000 0.839 326 D CB -0.158 40.636 40.800 -0.011 0.000 0.950 326 D HN 0.564 nan 8.370 nan 0.000 0.499 327 E N -0.032 120.168 120.200 0.000 0.000 2.489 327 E HA -0.064 4.283 4.350 -0.005 0.000 0.193 327 E C 1.323 177.887 176.600 -0.060 0.000 1.057 327 E CA 0.178 56.579 56.400 0.003 0.000 0.866 327 E CB -0.191 29.545 29.700 0.060 0.000 0.916 327 E HN 0.240 nan 8.360 nan 0.000 0.500 328 L N -1.715 119.467 121.223 -0.068 0.000 2.552 328 L HA 0.192 4.529 4.340 -0.005 0.000 0.227 328 L C 1.690 178.482 176.870 -0.130 0.000 1.146 328 L CA 0.965 55.734 54.840 -0.119 0.000 0.858 328 L CB -0.905 41.108 42.059 -0.077 0.000 0.969 328 L HN -0.088 nan 8.230 nan 0.000 0.451 329 T N -0.691 113.807 114.554 -0.093 0.000 2.857 329 T HA -0.118 4.229 4.350 -0.005 0.000 0.266 329 T C 1.721 176.361 174.700 -0.100 0.000 1.048 329 T CA 1.465 63.514 62.100 -0.084 0.000 1.139 329 T CB -0.075 68.763 68.868 -0.050 0.000 0.874 329 T HN 0.407 nan 8.240 nan 0.000 0.455 330 E N 1.622 121.764 120.200 -0.097 0.000 2.077 330 E HA -0.091 4.256 4.350 -0.005 0.000 0.193 330 E C 2.036 178.525 176.600 -0.184 0.000 0.989 330 E CA 0.895 57.245 56.400 -0.084 0.000 0.800 330 E CB -0.465 29.228 29.700 -0.012 0.000 0.746 330 E HN 0.686 nan 8.360 nan 0.000 0.452 331 I N -1.356 118.990 120.570 -0.373 0.000 2.546 331 I HA -0.097 4.070 4.170 -0.005 0.000 0.255 331 I C 2.176 178.044 176.117 -0.416 0.000 1.163 331 I CA 0.933 61.942 61.300 -0.485 0.000 1.457 331 I CB -0.061 37.561 38.000 -0.630 0.000 1.092 331 I HN -0.061 nan 8.210 nan 0.000 0.434 332 R N 1.162 121.484 120.500 -0.298 0.000 2.115 332 R HA -0.132 4.205 4.340 -0.005 0.000 0.230 332 R C 1.988 178.159 176.300 -0.215 0.000 1.111 332 R CA 1.799 57.740 56.100 -0.264 0.000 0.976 332 R CB -0.170 30.026 30.300 -0.172 0.000 0.870 332 R HN 0.714 nan 8.270 nan 0.000 0.445 333 E N -0.236 119.876 120.200 -0.147 0.000 2.452 333 E HA -0.004 4.343 4.350 -0.005 0.000 0.197 333 E C 1.761 178.343 176.600 -0.030 0.000 1.022 333 E CA 0.017 56.367 56.400 -0.084 0.000 0.890 333 E CB 0.088 29.757 29.700 -0.051 0.000 0.918 333 E HN 0.236 nan 8.360 nan 0.000 0.496 334 L N 1.426 122.654 121.223 0.009 0.000 2.023 334 L HA -0.084 4.253 4.340 -0.005 0.000 0.205 334 L C 2.793 179.784 176.870 0.201 0.000 1.073 334 L CA 1.416 56.388 54.840 0.220 0.000 0.745 334 L CB -0.445 41.882 42.059 0.446 0.000 0.900 334 L HN 0.150 nan 8.230 nan 0.000 0.435 335 K N 0.376 120.666 120.400 -0.184 0.000 2.113 335 K HA -0.232 4.085 4.320 -0.005 0.000 0.208 335 K C 1.947 178.500 176.600 -0.079 0.000 1.047 335 K CA 1.656 57.773 56.287 -0.283 0.000 0.928 335 K CB -0.019 32.010 32.500 -0.784 0.000 0.716 335 K HN 0.302 nan 8.250 nan 0.000 0.446 336 A N 0.483 123.239 122.820 -0.107 0.000 1.968 336 A HA 0.039 4.356 4.320 -0.005 0.000 0.217 336 A C 2.134 179.670 177.584 -0.080 0.000 1.169 336 A CA 1.423 53.412 52.037 -0.080 0.000 0.638 336 A CB -0.366 18.582 19.000 -0.087 0.000 0.812 336 A HN 0.446 nan 8.150 nan 0.000 0.446 337 A N -1.344 121.407 122.820 -0.114 0.000 2.123 337 A HA 0.142 4.459 4.320 -0.005 0.000 0.214 337 A C 0.629 177.894 177.584 -0.532 0.000 1.152 337 A CA 0.731 52.588 52.037 -0.300 0.000 0.728 337 A CB -0.357 18.433 19.000 -0.349 0.000 0.814 337 A HN 0.618 nan 8.150 nan 0.000 0.464 338 H N -1.095 118.016 119.070 0.068 0.000 2.439 338 H HA 0.222 4.775 4.556 -0.004 0.000 0.228 338 H C -2.051 173.328 175.328 0.084 0.000 1.423 338 H CA -1.266 54.832 56.048 0.083 0.000 1.386 338 H CB 0.775 30.607 29.762 0.117 0.000 1.641 338 H HN 0.226 nan 8.280 nan 0.000 0.508 339 P HA -0.126 nan 4.420 nan 0.000 0.223 339 P C 1.447 178.800 177.300 0.090 0.000 1.151 339 P CA 0.984 64.132 63.100 0.080 0.000 0.787 339 P CB 0.435 32.156 31.700 0.036 0.000 0.788 340 A N 0.429 123.307 122.820 0.096 0.000 1.930 340 A HA 0.184 4.501 4.320 -0.005 0.000 0.217 340 A C 1.591 179.222 177.584 0.077 0.000 1.175 340 A CA 0.959 53.041 52.037 0.074 0.000 0.627 340 A CB -1.247 17.794 19.000 0.068 0.000 0.815 340 A HN 0.327 nan 8.150 nan 0.000 0.443 341 A N -0.217 122.672 122.820 0.115 0.000 2.386 341 A HA 0.413 4.730 4.320 -0.005 0.000 0.246 341 A C 0.480 178.133 177.584 0.115 0.000 1.089 341 A CA -0.128 51.969 52.037 0.099 0.000 0.790 341 A CB 0.090 19.156 19.000 0.110 0.000 1.042 341 A HN 0.393 nan 8.150 nan 0.000 0.497 342 K N 0.712 121.164 120.400 0.087 0.000 2.211 342 K HA 0.413 4.730 4.320 -0.005 0.000 0.275 342 K C -1.587 175.084 176.600 0.118 0.000 1.024 342 K CA -0.165 56.185 56.287 0.106 0.000 0.887 342 K CB 0.410 32.955 32.500 0.075 0.000 1.084 342 K HN 0.515 nan 8.250 nan 0.000 0.463 343 F N 4.786 124.767 119.950 0.052 0.000 2.399 343 F HA 0.439 4.963 4.527 -0.004 0.000 0.334 343 F C -0.642 175.190 175.800 0.054 0.000 1.097 343 F CA -0.716 57.317 58.000 0.055 0.000 1.076 343 F CB 0.920 39.950 39.000 0.050 0.000 1.162 343 F HN 0.260 nan 8.300 nan 0.000 0.495 344 L N 4.689 125.887 121.223 -0.043 0.000 2.596 344 L HA 0.252 4.589 4.340 -0.005 0.000 0.265 344 L C -1.099 175.786 176.870 0.025 0.000 0.962 344 L CA -0.174 54.690 54.840 0.039 0.000 0.891 344 L CB 1.773 43.814 42.059 -0.031 0.000 1.248 344 L HN 0.563 nan 8.230 nan 0.000 0.410 345 T N 3.684 118.333 114.554 0.159 0.000 2.749 345 T HA 0.426 4.773 4.350 -0.005 0.000 0.295 345 T C 0.173 174.913 174.700 0.066 0.000 0.936 345 T CA -0.219 61.987 62.100 0.176 0.000 1.060 345 T CB 1.250 70.235 68.868 0.195 0.000 0.904 345 T HN 0.283 nan 8.240 nan 0.000 0.500 346 V N 3.279 123.227 119.914 0.058 0.000 2.293 346 V HA 0.542 4.659 4.120 -0.005 0.000 0.275 346 V C 0.499 176.603 176.094 0.016 0.000 1.021 346 V CA -1.194 61.103 62.300 -0.005 0.000 0.815 346 V CB 0.706 32.498 31.823 -0.052 0.000 1.025 346 V HN 1.035 nan 8.190 nan 0.000 0.448 347 A N 4.204 127.029 122.820 0.007 0.000 2.376 347 A HA 0.490 4.807 4.320 -0.005 0.000 0.298 347 A C 0.219 177.797 177.584 -0.011 0.000 1.271 347 A CA -0.085 51.959 52.037 0.012 0.000 0.926 347 A CB -0.204 18.801 19.000 0.009 0.000 1.141 347 A HN 0.743 nan 8.150 nan 0.000 0.539 348 N N 1.281 119.974 118.700 -0.011 0.000 2.458 348 N HA 0.306 5.043 4.740 -0.005 0.000 0.271 348 N C -0.195 175.303 175.510 -0.020 0.000 1.210 348 N CA -0.138 52.896 53.050 -0.026 0.000 0.978 348 N CB 0.353 38.818 38.487 -0.037 0.000 1.206 348 N HN 0.552 nan 8.380 nan 0.000 0.536 349 K N 0.099 120.483 120.400 -0.026 0.000 3.161 349 K HA -0.178 4.139 4.320 -0.005 0.000 0.270 349 K C 0.344 176.934 176.600 -0.018 0.000 1.115 349 K CA 0.202 56.476 56.287 -0.021 0.000 0.789 349 K CB -1.675 30.815 32.500 -0.017 0.000 1.256 349 K HN 0.421 nan 8.250 nan 0.000 0.492 350 L N 0.955 122.165 121.223 -0.021 0.000 2.376 350 L HA -0.084 4.253 4.340 -0.005 0.000 0.219 350 L C 1.725 178.585 176.870 -0.016 0.000 1.133 350 L CA 2.266 57.095 54.840 -0.018 0.000 0.816 350 L CB -0.109 41.937 42.059 -0.022 0.000 0.933 350 L HN 0.354 nan 8.230 nan 0.000 0.449 351 D N -0.405 119.984 120.400 -0.018 0.000 2.218 351 D HA -0.189 4.448 4.640 -0.005 0.000 0.204 351 D C 1.144 177.437 176.300 -0.013 0.000 0.976 351 D CA 0.833 54.823 54.000 -0.016 0.000 0.853 351 D CB -0.259 40.529 40.800 -0.019 0.000 0.939 351 D HN 0.392 nan 8.370 nan 0.000 0.481 352 R N 0.461 120.954 120.500 -0.012 0.000 2.674 352 R HA 0.595 4.932 4.340 -0.005 0.000 0.266 352 R C -0.235 176.060 176.300 -0.008 0.000 1.016 352 R CA -0.311 55.783 56.100 -0.010 0.000 1.062 352 R CB 0.447 30.742 30.300 -0.009 0.000 1.142 352 R HN 0.205 nan 8.270 nan 0.000 0.517 353 A N 0.299 123.115 122.820 -0.006 0.000 2.108 353 A HA -0.076 4.241 4.320 -0.005 0.000 0.270 353 A C 0.364 177.945 177.584 -0.005 0.000 1.390 353 A CA 0.582 52.615 52.037 -0.005 0.000 0.729 353 A CB -1.738 17.260 19.000 -0.004 0.000 1.185 353 A HN 1.245 nan 8.150 nan 0.000 0.318 354 A N 2.807 125.624 122.820 -0.005 0.000 2.990 354 A HA 0.527 4.843 4.320 -0.005 0.000 0.282 354 A C 1.117 178.699 177.584 -0.004 0.000 1.688 354 A CA 0.360 52.394 52.037 -0.005 0.000 1.391 354 A CB -0.726 18.271 19.000 -0.005 0.000 1.112 354 A HN 1.613 nan 8.150 nan 0.000 0.588 355 N N 0.056 118.754 118.700 -0.004 0.000 1.848 355 N HA -0.028 4.709 4.740 -0.005 0.000 0.236 355 N C 0.826 176.334 175.510 -0.003 0.000 1.427 355 N CA 0.547 53.596 53.050 -0.003 0.000 0.732 355 N CB -0.138 38.348 38.487 -0.002 0.000 1.067 355 N HN 0.424 nan 8.380 nan 0.000 0.540 356 A N 1.058 123.876 122.820 -0.003 0.000 2.236 356 A HA 0.061 4.378 4.320 -0.005 0.000 0.214 356 A C 1.072 178.655 177.584 -0.003 0.000 1.287 356 A CA 0.480 52.515 52.037 -0.003 0.000 0.909 356 A CB -0.412 18.586 19.000 -0.003 0.000 0.839 356 A HN 0.162 nan 8.150 nan 0.000 0.486 357 D N 0.796 121.195 120.400 -0.002 0.000 2.097 357 D HA -0.105 4.532 4.640 -0.005 0.000 0.195 357 D C 2.231 178.530 176.300 -0.001 0.000 0.989 357 D CA 1.648 55.647 54.000 -0.002 0.000 0.827 357 D CB -0.242 40.558 40.800 -0.001 0.000 0.966 357 D HN 0.463 nan 8.370 nan 0.000 0.456 358 A N 0.542 123.362 122.820 -0.001 0.000 1.969 358 A HA -0.071 4.246 4.320 -0.005 0.000 0.218 358 A C 2.303 179.887 177.584 -0.001 0.000 1.169 358 A CA 0.662 52.699 52.037 -0.001 0.000 0.635 358 A CB -0.666 18.334 19.000 -0.001 0.000 0.810 358 A HN 0.231 nan 8.150 nan 0.000 0.445 359 L N -0.624 120.599 121.223 -0.001 0.000 2.056 359 L HA -0.121 4.216 4.340 -0.005 0.000 0.207 359 L C 2.421 179.292 176.870 0.001 0.000 1.078 359 L CA 1.186 56.026 54.840 0.000 0.000 0.749 359 L CB -0.248 41.811 42.059 0.001 0.000 0.901 359 L HN 0.407 nan 8.230 nan 0.000 0.433 360 I N -0.517 120.053 120.570 -0.000 0.000 2.118 360 I HA -0.394 3.773 4.170 -0.005 0.000 0.241 360 I C 2.735 178.852 176.117 0.001 0.000 1.070 360 I CA 1.470 62.770 61.300 -0.000 0.000 1.327 360 I CB -0.292 37.705 38.000 -0.004 0.000 1.034 360 I HN 0.236 nan 8.210 nan 0.000 0.405 361 R N 0.467 120.967 120.500 0.000 0.000 2.120 361 R HA -0.159 4.178 4.340 -0.005 0.000 0.234 361 R C 2.281 178.580 176.300 -0.002 0.000 1.123 361 R CA 1.343 57.443 56.100 0.001 0.000 0.975 361 R CB -0.171 30.130 30.300 0.001 0.000 0.866 361 R HN 0.410 nan 8.270 nan 0.000 0.446 362 A N 0.721 123.539 122.820 -0.003 0.000 1.897 362 A HA -0.094 4.223 4.320 -0.005 0.000 0.215 362 A C 2.031 179.610 177.584 -0.008 0.000 1.181 362 A CA 1.008 53.042 52.037 -0.005 0.000 0.620 362 A CB -0.317 18.680 19.000 -0.004 0.000 0.821 362 A HN 0.272 nan 8.150 nan 0.000 0.443 363 I N -0.191 120.376 120.570 -0.004 0.000 2.315 363 I HA -0.247 3.920 4.170 -0.005 0.000 0.248 363 I C 2.933 179.044 176.117 -0.009 0.000 1.117 363 I CA 0.916 62.212 61.300 -0.005 0.000 1.404 363 I CB -0.384 37.620 38.000 0.008 0.000 1.071 363 I HN 0.351 nan 8.210 nan 0.000 0.419 364 A N 0.981 123.800 122.820 -0.003 0.000 1.845 364 A HA -0.229 4.088 4.320 -0.005 0.000 0.215 364 A C 1.984 179.561 177.584 -0.012 0.000 1.195 364 A CA 2.124 54.160 52.037 -0.002 0.000 0.616 364 A CB -0.644 18.359 19.000 0.005 0.000 0.832 364 A HN 0.330 nan 8.150 nan 0.000 0.443 365 D N -0.412 119.981 120.400 -0.012 0.000 2.144 365 D HA -0.060 4.577 4.640 -0.005 0.000 0.200 365 D C 1.948 178.232 176.300 -0.025 0.000 0.978 365 D CA 1.408 55.399 54.000 -0.015 0.000 0.833 365 D CB -0.682 40.111 40.800 -0.011 0.000 0.961 365 D HN 0.464 nan 8.370 nan 0.000 0.470 366 G N -0.059 108.724 108.800 -0.029 0.000 2.598 366 G HA2 -0.126 3.831 3.960 -0.005 0.000 0.215 366 G HA3 -0.126 3.831 3.960 -0.005 0.000 0.215 366 G C 1.464 176.329 174.900 -0.058 0.000 1.131 366 G CA 1.460 46.537 45.100 -0.039 0.000 0.785 366 G HN 0.432 nan 8.290 nan 0.000 0.539 367 T N -5.018 109.497 114.554 -0.066 0.000 2.966 367 T HA 0.373 4.720 4.350 -0.005 0.000 0.254 367 T C 1.854 176.490 174.700 -0.105 0.000 0.961 367 T CA 0.987 63.024 62.100 -0.104 0.000 0.915 367 T CB 0.322 69.117 68.868 -0.122 0.000 1.186 367 T HN 1.197 nan 8.240 nan 0.000 0.505 368 G N 2.148 110.909 108.800 -0.065 0.000 2.155 368 G HA2 -0.257 3.700 3.960 -0.005 0.000 0.257 368 G HA3 -0.257 3.700 3.960 -0.005 0.000 0.257 368 G C 0.292 175.167 174.900 -0.042 0.000 0.983 368 G CA 0.861 45.931 45.100 -0.049 0.000 0.676 368 G HN 1.236 nan 8.290 nan 0.000 0.528 369 T N -2.715 111.816 114.554 -0.039 0.000 2.897 369 T HA 0.678 5.025 4.350 -0.005 0.000 0.278 369 T C -0.047 174.687 174.700 0.056 0.000 0.981 369 T CA -0.516 61.595 62.100 0.017 0.000 0.973 369 T CB 2.275 71.169 68.868 0.044 0.000 1.092 369 T HN 0.195 nan 8.240 nan 0.000 0.543 370 E N 0.341 120.601 120.200 0.101 0.000 2.227 370 E HA 0.495 4.842 4.350 -0.005 0.000 0.282 370 E C -0.973 175.658 176.600 0.053 0.000 1.015 370 E CA -0.632 55.816 56.400 0.079 0.000 0.823 370 E CB 1.640 31.407 29.700 0.112 0.000 1.081 370 E HN 0.415 nan 8.360 nan 0.000 0.396 371 V N 5.239 125.161 119.914 0.012 0.000 2.513 371 V HA 0.463 4.580 4.120 -0.005 0.000 0.299 371 V C -0.008 176.044 176.094 -0.070 0.000 1.035 371 V CA -0.604 61.691 62.300 -0.008 0.000 0.889 371 V CB 1.551 33.378 31.823 0.007 0.000 0.988 371 V HN 0.558 nan 8.190 nan 0.000 0.440 372 I N 2.656 123.174 120.570 -0.088 0.000 2.466 372 I HA 0.521 4.688 4.170 -0.005 0.000 0.289 372 I C 0.704 176.777 176.117 -0.075 0.000 1.026 372 I CA -0.478 60.746 61.300 -0.126 0.000 1.078 372 I CB 2.038 39.906 38.000 -0.219 0.000 1.249 372 I HN 0.742 nan 8.210 nan 0.000 0.429 373 G N 7.181 115.945 108.800 -0.061 0.000 2.361 373 G HA2 0.504 4.460 3.960 -0.005 0.000 0.260 373 G HA3 0.504 4.460 3.960 -0.005 0.000 0.260 373 G C -0.540 174.330 174.900 -0.050 0.000 1.261 373 G CA -0.032 45.043 45.100 -0.043 0.000 0.897 373 G HN 0.323 nan 8.290 nan 0.000 0.499 374 I N 1.153 121.695 120.570 -0.046 0.000 2.619 374 I HA 0.295 4.462 4.170 -0.005 0.000 0.292 374 I C -0.286 175.804 176.117 -0.046 0.000 1.100 374 I CA -0.821 60.447 61.300 -0.054 0.000 1.043 374 I CB 2.096 40.055 38.000 -0.068 0.000 1.239 374 I HN 0.427 nan 8.210 nan 0.000 0.420 375 S N 4.637 120.310 115.700 -0.047 0.000 2.528 375 S HA 0.538 5.005 4.470 -0.005 0.000 0.303 375 S C 0.974 175.542 174.600 -0.053 0.000 1.123 375 S CA -0.146 58.028 58.200 -0.043 0.000 1.138 375 S CB 0.796 63.975 63.200 -0.035 0.000 0.984 375 S HN 0.722 nan 8.310 nan 0.000 0.474 376 A N 4.758 127.543 122.820 -0.059 0.000 2.067 376 A HA 0.059 4.376 4.320 -0.005 0.000 0.219 376 A C 1.748 179.295 177.584 -0.063 0.000 1.158 376 A CA 0.928 52.922 52.037 -0.071 0.000 0.661 376 A CB -0.363 18.591 19.000 -0.076 0.000 0.801 376 A HN 0.724 nan 8.150 nan 0.000 0.452 377 L N 0.249 121.442 121.223 -0.050 0.000 2.084 377 L HA -0.034 4.302 4.340 -0.005 0.000 0.202 377 L C 2.181 179.027 176.870 -0.041 0.000 1.074 377 L CA 2.085 56.899 54.840 -0.043 0.000 0.757 377 L CB -0.562 41.475 42.059 -0.035 0.000 0.918 377 L HN 0.582 nan 8.230 nan 0.000 0.444 378 N N -0.319 118.358 118.700 -0.037 0.000 2.250 378 N HA -0.071 4.666 4.740 -0.005 0.000 0.181 378 N C 0.745 176.233 175.510 -0.037 0.000 1.017 378 N CA 1.044 54.074 53.050 -0.033 0.000 0.866 378 N CB 0.197 38.668 38.487 -0.027 0.000 0.985 378 N HN 0.403 nan 8.380 nan 0.000 0.429 379 G N 1.580 110.353 108.800 -0.045 0.000 2.520 379 G HA2 -0.153 3.803 3.960 -0.005 0.000 0.264 379 G HA3 -0.153 3.803 3.960 -0.005 0.000 0.264 379 G C -1.188 173.686 174.900 -0.043 0.000 1.140 379 G CA -0.028 45.042 45.100 -0.051 0.000 1.012 379 G HN 0.512 nan 8.290 nan 0.000 0.511 380 D N -0.123 120.252 120.400 -0.043 0.000 2.502 380 D HA 0.555 5.192 4.640 -0.005 0.000 0.249 380 D C 1.188 177.464 176.300 -0.039 0.000 1.092 380 D CA 0.807 54.787 54.000 -0.034 0.000 0.839 380 D CB 1.022 41.805 40.800 -0.028 0.000 1.264 380 D HN 1.358 nan 8.370 nan 0.000 0.511 381 G N 4.030 112.810 108.800 -0.033 0.000 2.162 381 G HA2 -0.262 3.695 3.960 -0.005 0.000 0.260 381 G HA3 -0.262 3.695 3.960 -0.005 0.000 0.260 381 G C 1.244 176.113 174.900 -0.051 0.000 0.976 381 G CA 0.277 45.355 45.100 -0.036 0.000 0.655 381 G HN 0.557 nan 8.290 nan 0.000 0.533 382 I N 1.219 121.754 120.570 -0.059 0.000 2.286 382 I HA -0.077 4.090 4.170 -0.005 0.000 0.248 382 I C 2.318 178.391 176.117 -0.073 0.000 1.115 382 I CA 1.928 63.178 61.300 -0.083 0.000 1.392 382 I CB -0.822 37.122 38.000 -0.093 0.000 1.065 382 I HN 0.141 nan 8.210 nan 0.000 0.418 383 D N 0.711 121.088 120.400 -0.038 0.000 2.149 383 D HA -0.143 4.494 4.640 -0.005 0.000 0.198 383 D C 2.082 178.386 176.300 0.006 0.000 0.990 383 D CA 1.667 55.662 54.000 -0.009 0.000 0.839 383 D CB -0.101 40.709 40.800 0.017 0.000 0.948 383 D HN 0.330 nan 8.370 nan 0.000 0.460 384 T N 1.132 115.691 114.554 0.007 0.000 2.857 384 T HA -0.091 4.256 4.350 -0.005 0.000 0.266 384 T C 1.966 176.693 174.700 0.045 0.000 1.048 384 T CA 0.289 62.418 62.100 0.049 0.000 1.139 384 T CB -0.186 68.697 68.868 0.025 0.000 0.874 384 T HN 0.044 nan 8.240 nan 0.000 0.455 385 L N 1.300 122.495 121.223 -0.048 0.000 2.027 385 L HA 0.049 4.386 4.340 -0.005 0.000 0.206 385 L C 2.188 179.005 176.870 -0.088 0.000 1.074 385 L CA 1.793 56.582 54.840 -0.086 0.000 0.745 385 L CB -0.509 41.476 42.059 -0.124 0.000 0.898 385 L HN 0.024 nan 8.230 nan 0.000 0.433 386 K N -0.836 119.469 120.400 -0.158 0.000 2.063 386 K HA -0.236 4.081 4.320 -0.005 0.000 0.208 386 K C 2.225 178.659 176.600 -0.277 0.000 1.048 386 K CA 1.832 57.906 56.287 -0.355 0.000 0.928 386 K CB -0.231 31.969 32.500 -0.500 0.000 0.713 386 K HN 0.504 nan 8.250 nan 0.000 0.442 387 Q N -0.001 119.782 119.800 -0.028 0.000 2.124 387 Q HA -0.177 4.160 4.340 -0.005 0.000 0.202 387 Q C 1.889 177.948 176.000 0.098 0.000 0.977 387 Q CA 1.271 57.147 55.803 0.122 0.000 0.850 387 Q CB 0.089 28.900 28.738 0.122 0.000 0.901 387 Q HN 0.506 nan 8.270 nan 0.000 0.429 388 H N -0.739 118.328 119.070 -0.005 0.000 2.457 388 H HA -0.044 4.509 4.556 -0.005 0.000 0.294 388 H C 1.987 177.316 175.328 0.001 0.000 1.064 388 H CA 1.175 57.224 56.048 0.003 0.000 1.330 388 H CB 0.203 29.956 29.762 -0.014 0.000 1.395 388 H HN 0.355 nan 8.280 nan 0.000 0.541 389 M N -0.703 118.928 119.600 0.052 0.000 2.156 389 M HA -0.028 4.449 4.480 -0.005 0.000 0.264 389 M C 2.594 178.998 176.300 0.174 0.000 1.067 389 M CA 1.207 56.491 55.300 -0.028 0.000 1.131 389 M CB -0.258 32.109 32.600 -0.388 0.000 1.368 389 M HN 0.179 nan 8.290 nan 0.000 0.416 390 G N 0.102 109.051 108.800 0.249 0.000 2.535 390 G HA2 -0.175 3.782 3.960 -0.005 0.000 0.218 390 G HA3 -0.175 3.782 3.960 -0.005 0.000 0.218 390 G C 0.845 175.860 174.900 0.192 0.000 1.122 390 G CA 0.667 45.984 45.100 0.361 0.000 0.769 390 G HN 0.345 nan 8.290 nan 0.000 0.549 391 D N 0.105 120.578 120.400 0.122 0.000 2.178 391 D HA -0.071 4.566 4.640 -0.005 0.000 0.202 391 D C 2.349 178.689 176.300 0.067 0.000 0.974 391 D CA 0.169 54.202 54.000 0.056 0.000 0.841 391 D CB -0.098 40.696 40.800 -0.011 0.000 0.953 391 D HN 0.334 nan 8.370 nan 0.000 0.478 392 L N 0.858 122.142 121.223 0.101 0.000 2.012 392 L HA -0.203 4.134 4.340 -0.005 0.000 0.210 392 L C 2.388 179.282 176.870 0.040 0.000 1.073 392 L CA 1.318 56.203 54.840 0.075 0.000 0.748 392 L CB -0.179 41.946 42.059 0.109 0.000 0.891 392 L HN 0.027 nan 8.230 nan 0.000 0.431 393 V N -3.383 116.563 119.914 0.053 0.000 2.427 393 V HA -0.196 3.921 4.120 -0.005 0.000 0.248 393 V C 2.551 178.693 176.094 0.080 0.000 1.051 393 V CA 1.736 64.060 62.300 0.041 0.000 1.048 393 V CB -0.829 31.007 31.823 0.021 0.000 0.666 393 V HN 0.307 nan 8.190 nan 0.000 0.456 394 K N 1.515 121.953 120.400 0.063 0.000 2.057 394 K HA -0.035 4.282 4.320 -0.005 0.000 0.207 394 K C 0.553 177.187 176.600 0.057 0.000 1.049 394 K CA 1.279 57.599 56.287 0.055 0.000 0.931 394 K CB -0.509 32.014 32.500 0.037 0.000 0.714 394 K HN 0.623 nan 8.250 nan 0.000 0.440 395 N N 0.470 119.195 118.700 0.043 0.000 2.645 395 N HA 0.253 4.990 4.740 -0.005 0.000 0.233 395 N C -0.302 175.220 175.510 0.020 0.000 1.058 395 N CA 0.049 53.119 53.050 0.033 0.000 0.942 395 N CB 0.826 39.326 38.487 0.021 0.000 1.210 395 N HN 0.045 nan 8.380 nan 0.000 0.512 396 L N 0.018 121.269 121.223 0.046 0.000 3.486 396 L HA 0.394 4.731 4.340 -0.005 0.000 0.181 396 L C 0.306 177.223 176.870 0.079 0.000 1.261 396 L CA 0.045 54.883 54.840 -0.004 0.000 0.909 396 L CB 0.310 42.235 42.059 -0.223 0.000 1.742 396 L HN 0.307 nan 8.230 nan 0.000 0.599 397 D N -1.149 119.406 120.400 0.258 0.000 2.093 397 D HA 0.048 4.685 4.640 -0.005 0.000 0.067 397 D C -1.078 175.327 176.300 0.176 0.000 1.444 397 D CA 0.317 54.436 54.000 0.199 0.000 1.102 397 D CB 0.701 41.594 40.800 0.156 0.000 2.831 397 D HN 0.118 nan 8.370 nan 0.000 0.196 398 K N 1.667 122.170 120.400 0.171 0.000 6.536 398 K HA -0.187 4.130 4.320 -0.005 0.000 0.703 398 K C -1.170 175.403 176.600 -0.045 0.000 1.892 398 K CA 0.252 56.464 56.287 -0.125 0.000 1.651 398 K CB -1.657 30.588 32.500 -0.424 0.000 1.852 398 K HN 0.412 nan 8.250 nan 0.000 0.324 399 L N 2.202 123.413 121.223 -0.020 0.000 2.456 399 L HA 0.172 4.509 4.340 -0.005 0.000 0.246 399 L C 1.740 178.594 176.870 -0.027 0.000 1.238 399 L CA 0.948 55.783 54.840 -0.008 0.000 0.826 399 L CB 0.100 42.164 42.059 0.009 0.000 1.150 399 L HN 0.843 nan 8.230 nan 0.000 0.514 400 H N 0.346 119.407 119.070 -0.015 0.000 3.094 400 H HA 0.019 4.572 4.556 -0.005 0.000 0.320 400 H C 0.991 176.304 175.328 -0.024 0.000 1.000 400 H CA 0.182 56.219 56.048 -0.018 0.000 1.413 400 H CB -0.213 29.544 29.762 -0.009 0.000 1.405 400 H HN 0.754 nan 8.280 nan 0.000 0.586 401 E N 2.450 122.631 120.200 -0.031 0.000 2.396 401 E HA -0.047 4.300 4.350 -0.005 0.000 0.200 401 E C 2.168 178.752 176.600 -0.025 0.000 1.023 401 E CA 1.586 57.964 56.400 -0.036 0.000 0.857 401 E CB -0.230 29.448 29.700 -0.038 0.000 0.775 401 E HN 0.737 nan 8.360 nan 0.000 0.525 402 A N 0.705 123.515 122.820 -0.017 0.000 1.902 402 A HA -0.078 4.238 4.320 -0.005 0.000 0.217 402 A C 1.546 179.125 177.584 -0.007 0.000 1.181 402 A CA 1.081 53.112 52.037 -0.011 0.000 0.623 402 A CB -0.523 18.473 19.000 -0.007 0.000 0.818 402 A HN 0.245 nan 8.150 nan 0.000 0.443 403 S N 0.511 116.208 115.700 -0.005 0.000 2.509 403 S HA 0.335 4.802 4.470 -0.005 0.000 0.287 403 S C 0.241 174.843 174.600 0.002 0.000 1.248 403 S CA 0.118 58.320 58.200 0.003 0.000 1.089 403 S CB 0.218 63.423 63.200 0.009 0.000 0.900 403 S HN 0.659 nan 8.310 nan 0.000 0.496 404 V N 3.670 123.590 119.914 0.009 0.000 2.715 404 V HA 0.364 4.481 4.120 -0.005 0.000 0.299 404 V C 0.110 176.223 176.094 0.032 0.000 1.054 404 V CA -0.770 61.538 62.300 0.012 0.000 1.077 404 V CB 0.013 31.844 31.823 0.012 0.000 0.972 404 V HN 0.652 nan 8.190 nan 0.000 0.484 405 L N 4.847 126.089 121.223 0.032 0.000 2.313 405 L HA 0.376 4.713 4.340 -0.005 0.000 0.282 405 L C 0.259 177.188 176.870 0.098 0.000 1.092 405 L CA -0.223 54.653 54.840 0.061 0.000 0.831 405 L CB 1.172 43.255 42.059 0.041 0.000 1.159 405 L HN 0.643 nan 8.230 nan 0.000 0.442 406 V N 4.388 124.388 119.914 0.144 0.000 2.555 406 V HA 0.309 4.426 4.120 -0.005 0.000 0.286 406 V C 0.455 176.712 176.094 0.272 0.000 1.044 406 V CA 0.172 62.596 62.300 0.207 0.000 1.026 406 V CB 1.500 33.453 31.823 0.217 0.000 0.981 406 V HN 0.947 nan 8.190 nan 0.000 0.480 407 T N 3.937 118.657 114.554 0.277 0.000 2.841 407 T HA 0.598 4.945 4.350 -0.005 0.000 0.276 407 T C -0.131 174.656 174.700 0.145 0.000 1.003 407 T CA 0.104 62.358 62.100 0.257 0.000 0.995 407 T CB 1.349 70.294 68.868 0.128 0.000 1.260 407 T HN 1.581 nan 8.240 nan 0.000 0.581 408 S N -0.057 115.702 115.700 0.097 0.000 3.024 408 S HA -0.126 4.341 4.470 -0.005 0.000 0.819 408 S C 0.646 175.053 174.600 -0.322 0.000 0.863 408 S CA 0.292 58.365 58.200 -0.212 0.000 1.423 408 S CB -1.094 61.706 63.200 -0.667 0.000 1.032 408 S HN 0.976 nan 8.310 nan 0.000 0.510 409 L N 5.862 126.992 121.223 -0.155 0.000 2.034 409 L HA -0.169 4.167 4.340 -0.005 0.000 0.217 409 L C 2.552 179.297 176.870 -0.209 0.000 1.077 409 L CA 3.108 57.817 54.840 -0.219 0.000 0.769 409 L CB -0.641 41.399 42.059 -0.032 0.000 0.890 409 L HN 0.865 nan 8.230 nan 0.000 0.435 410 R N -1.388 118.987 120.500 -0.208 0.000 2.112 410 R HA -0.240 4.097 4.340 -0.005 0.000 0.242 410 R C 2.265 178.550 176.300 -0.024 0.000 1.137 410 R CA 2.360 58.395 56.100 -0.109 0.000 0.944 410 R CB -0.561 29.698 30.300 -0.068 0.000 0.857 410 R HN 0.695 nan 8.270 nan 0.000 0.435 411 H N -2.020 117.008 119.070 -0.069 0.000 2.321 411 H HA -0.189 4.364 4.556 -0.005 0.000 0.300 411 H C 2.010 177.280 175.328 -0.095 0.000 1.087 411 H CA 1.336 57.347 56.048 -0.062 0.000 1.319 411 H CB -0.449 29.297 29.762 -0.027 0.000 1.379 411 H HN 0.291 nan 8.280 nan 0.000 0.501 412 Y N 2.181 122.335 120.300 -0.243 0.000 2.053 412 Y HA -0.307 4.240 4.550 -0.005 0.000 0.277 412 Y C 2.260 178.015 175.900 -0.242 0.000 1.159 412 Y CA 1.966 59.844 58.100 -0.370 0.000 1.125 412 Y CB -0.362 37.542 38.460 -0.927 0.000 0.969 412 Y HN 0.167 nan 8.280 nan 0.000 0.492 413 E N -0.203 119.836 120.200 -0.268 0.000 2.118 413 E HA -0.233 4.114 4.350 -0.005 0.000 0.195 413 E C 2.319 178.725 176.600 -0.323 0.000 0.992 413 E CA 1.071 57.280 56.400 -0.317 0.000 0.804 413 E CB -0.371 29.233 29.700 -0.159 0.000 0.741 413 E HN 0.608 nan 8.360 nan 0.000 0.458 414 A N 0.798 123.485 122.820 -0.223 0.000 1.898 414 A HA -0.128 4.189 4.320 -0.005 0.000 0.216 414 A C 2.142 179.601 177.584 -0.209 0.000 1.181 414 A CA 0.899 52.805 52.037 -0.219 0.000 0.620 414 A CB -0.510 18.458 19.000 -0.053 0.000 0.819 414 A HN 0.139 nan 8.150 nan 0.000 0.442 415 L N -1.059 120.066 121.223 -0.164 0.000 2.083 415 L HA -0.178 4.159 4.340 -0.005 0.000 0.209 415 L C 2.889 179.640 176.870 -0.198 0.000 1.083 415 L CA 1.173 55.934 54.840 -0.131 0.000 0.752 415 L CB -0.448 41.561 42.059 -0.084 0.000 0.899 415 L HN 0.368 nan 8.230 nan 0.000 0.433 416 R N -0.029 120.271 120.500 -0.334 0.000 2.070 416 R HA -0.142 4.195 4.340 -0.005 0.000 0.233 416 R C 2.091 178.229 176.300 -0.270 0.000 1.137 416 R CA 1.532 57.432 56.100 -0.333 0.000 0.945 416 R CB -0.510 29.509 30.300 -0.469 0.000 0.845 416 R HN 0.482 nan 8.270 nan 0.000 0.430 417 N N 0.337 118.807 118.700 -0.382 0.000 2.192 417 N HA -0.182 4.555 4.740 -0.005 0.000 0.188 417 N C 1.701 177.049 175.510 -0.270 0.000 1.013 417 N CA 1.268 54.000 53.050 -0.531 0.000 0.863 417 N CB -0.030 37.728 38.487 -1.215 0.000 0.990 417 N HN 0.247 nan 8.380 nan 0.000 0.430 418 A N 1.118 123.864 122.820 -0.124 0.000 1.855 418 A HA -0.117 4.200 4.320 -0.005 0.000 0.215 418 A C 2.382 179.986 177.584 0.033 0.000 1.191 418 A CA 1.860 53.953 52.037 0.093 0.000 0.613 418 A CB -0.696 18.347 19.000 0.072 0.000 0.829 418 A HN 0.442 nan 8.150 nan 0.000 0.442 419 S N -0.093 115.590 115.700 -0.028 0.000 2.447 419 S HA -0.126 4.341 4.470 -0.005 0.000 0.233 419 S C 1.207 175.795 174.600 -0.020 0.000 1.006 419 S CA 1.337 59.523 58.200 -0.024 0.000 0.957 419 S CB -0.376 62.799 63.200 -0.041 0.000 0.773 419 S HN 0.474 nan 8.310 nan 0.000 0.507 420 D N 2.466 122.847 120.400 -0.031 0.000 2.123 420 D HA 0.179 4.816 4.640 -0.005 0.000 0.200 420 D C 2.287 178.603 176.300 0.026 0.000 0.976 420 D CA 1.393 55.384 54.000 -0.015 0.000 0.831 420 D CB -0.698 40.079 40.800 -0.038 0.000 0.974 420 D HN 0.514 nan 8.370 nan 0.000 0.469 421 A N 0.481 123.340 122.820 0.063 0.000 1.933 421 A HA -0.125 4.192 4.320 -0.005 0.000 0.218 421 A C 2.032 179.644 177.584 0.048 0.000 1.175 421 A CA 0.870 52.960 52.037 0.087 0.000 0.628 421 A CB -0.543 18.541 19.000 0.140 0.000 0.814 421 A HN 0.142 nan 8.150 nan 0.000 0.444 422 L N -0.363 120.880 121.223 0.034 0.000 2.056 422 L HA -0.158 4.179 4.340 -0.005 0.000 0.207 422 L C 2.579 179.453 176.870 0.007 0.000 1.078 422 L CA 2.159 57.009 54.840 0.016 0.000 0.749 422 L CB -0.933 41.132 42.059 0.011 0.000 0.901 422 L HN 0.589 nan 8.230 nan 0.000 0.433 423 Q N -0.965 118.838 119.800 0.005 0.000 2.123 423 Q HA -0.176 4.161 4.340 -0.005 0.000 0.199 423 Q C 1.837 177.833 176.000 -0.006 0.000 0.966 423 Q CA 1.058 56.859 55.803 -0.003 0.000 0.845 423 Q CB 0.145 28.881 28.738 -0.004 0.000 0.907 423 Q HN 0.493 nan 8.270 nan 0.000 0.439 424 N N 0.621 119.326 118.700 0.007 0.000 2.149 424 N HA -0.166 4.571 4.740 -0.005 0.000 0.188 424 N C 1.470 176.977 175.510 -0.006 0.000 1.019 424 N CA 1.464 54.520 53.050 0.009 0.000 0.857 424 N CB -0.340 38.174 38.487 0.044 0.000 0.997 424 N HN 0.319 nan 8.380 nan 0.000 0.426 425 A N 0.183 123.005 122.820 0.003 0.000 1.929 425 A HA 0.011 4.328 4.320 -0.005 0.000 0.216 425 A C 2.210 179.776 177.584 -0.029 0.000 1.176 425 A CA 0.681 52.715 52.037 -0.007 0.000 0.628 425 A CB -0.455 18.549 19.000 0.006 0.000 0.816 425 A HN 0.214 nan 8.150 nan 0.000 0.444 426 L N -0.707 120.500 121.223 -0.026 0.000 2.049 426 L HA 0.033 4.370 4.340 -0.005 0.000 0.203 426 L C 2.199 179.037 176.870 -0.055 0.000 1.074 426 L CA 2.525 57.347 54.840 -0.030 0.000 0.749 426 L CB -0.346 41.704 42.059 -0.015 0.000 0.907 426 L HN 0.525 nan 8.230 nan 0.000 0.439 427 E N -1.221 118.944 120.200 -0.059 0.000 2.132 427 E HA -0.049 4.298 4.350 -0.005 0.000 0.193 427 E C 2.242 178.752 176.600 -0.151 0.000 0.951 427 E CA 0.335 56.691 56.400 -0.074 0.000 0.843 427 E CB -0.008 29.673 29.700 -0.032 0.000 0.807 427 E HN 0.439 nan 8.360 nan 0.000 0.467 428 L N 0.635 121.783 121.223 -0.124 0.000 2.017 428 L HA -0.169 4.168 4.340 -0.005 0.000 0.208 428 L C 2.046 178.730 176.870 -0.311 0.000 1.073 428 L CA 1.136 55.889 54.840 -0.146 0.000 0.745 428 L CB -0.017 42.009 42.059 -0.054 0.000 0.894 428 L HN 0.232 nan 8.230 nan 0.000 0.432 429 I N -0.104 120.322 120.570 -0.239 0.000 2.429 429 I HA 0.008 4.175 4.170 -0.005 0.000 0.247 429 I C 1.525 177.472 176.117 -0.283 0.000 1.099 429 I CA 0.649 61.821 61.300 -0.213 0.000 1.422 429 I CB -0.405 37.556 38.000 -0.065 0.000 1.112 429 I HN 0.087 nan 8.210 nan 0.000 0.430 430 A N 0.682 123.375 122.820 -0.211 0.000 2.981 430 A HA 0.197 4.514 4.320 -0.005 0.000 0.280 430 A C 0.384 177.936 177.584 -0.053 0.000 1.797 430 A CA 0.651 52.630 52.037 -0.096 0.000 1.456 430 A CB -1.454 17.518 19.000 -0.046 0.000 1.057 430 A HN 0.701 nan 8.150 nan 0.000 0.602 431 H N -1.627 117.451 119.070 0.012 0.000 1.791 431 H HA 0.229 4.782 4.556 -0.005 0.000 0.134 431 H C 0.585 175.919 175.328 0.009 0.000 1.063 431 H CA 0.539 56.593 56.048 0.010 0.000 0.847 431 H CB 0.128 29.895 29.762 0.009 0.000 0.609 431 H HN 0.432 nan 8.280 nan 0.000 0.298 432 E N 0.145 120.694 120.200 0.581 0.000 2.642 432 E HA 0.188 4.535 4.350 -0.005 0.000 0.206 432 E C 0.033 176.738 176.600 0.175 0.000 0.939 432 E CA 0.285 56.775 56.400 0.150 0.000 1.372 432 E CB 1.575 31.183 29.700 -0.154 0.000 1.334 432 E HN 0.202 nan 8.360 nan 0.000 0.709 433 S N 0.789 116.668 115.700 0.299 0.000 2.617 433 S HA 0.099 4.566 4.470 -0.005 0.000 0.259 433 S C 0.352 175.002 174.600 0.084 0.000 1.301 433 S CA -0.198 58.100 58.200 0.163 0.000 0.984 433 S CB 0.653 63.931 63.200 0.130 0.000 0.954 433 S HN 0.077 nan 8.310 nan 0.000 0.572 434 E N 0.133 120.366 120.200 0.055 0.000 2.416 434 E HA 0.056 4.403 4.350 -0.005 0.000 0.254 434 E C 0.505 177.126 176.600 0.035 0.000 1.241 434 E CA 0.017 56.439 56.400 0.036 0.000 0.969 434 E CB 0.284 29.997 29.700 0.022 0.000 0.999 434 E HN 0.663 nan 8.360 nan 0.000 0.481 435 T N -0.697 113.875 114.554 0.030 0.000 3.069 435 T HA -0.001 4.346 4.350 -0.005 0.000 0.252 435 T C 1.021 175.742 174.700 0.035 0.000 1.053 435 T CA 0.351 62.470 62.100 0.032 0.000 0.964 435 T CB 0.163 69.050 68.868 0.030 0.000 1.005 435 T HN 0.514 nan 8.240 nan 0.000 0.532 436 E N 0.256 120.475 120.200 0.032 0.000 2.290 436 E HA 0.132 4.479 4.350 -0.005 0.000 0.197 436 E C 1.878 178.510 176.600 0.055 0.000 0.948 436 E CA 0.126 56.549 56.400 0.037 0.000 0.895 436 E CB -0.322 29.391 29.700 0.022 0.000 0.865 436 E HN 0.415 nan 8.360 nan 0.000 0.486 437 L N 1.090 122.337 121.223 0.040 0.000 2.395 437 L HA 0.056 4.393 4.340 -0.005 0.000 0.218 437 L C 2.480 179.413 176.870 0.104 0.000 1.130 437 L CA 0.166 55.034 54.840 0.048 0.000 0.826 437 L CB -0.100 41.954 42.059 -0.007 0.000 0.941 437 L HN 0.239 nan 8.230 nan 0.000 0.451 438 I N 0.457 121.072 120.570 0.075 0.000 2.353 438 I HA -0.195 3.972 4.170 -0.005 0.000 0.248 438 I C 2.397 178.560 176.117 0.076 0.000 1.119 438 I CA 1.362 62.701 61.300 0.066 0.000 1.417 438 I CB -0.157 37.865 38.000 0.037 0.000 1.078 438 I HN 0.207 nan 8.210 nan 0.000 0.421 439 A N -0.035 122.834 122.820 0.082 0.000 2.119 439 A HA -0.225 4.092 4.320 -0.005 0.000 0.217 439 A C 2.094 179.726 177.584 0.081 0.000 1.153 439 A CA 0.823 52.899 52.037 0.065 0.000 0.692 439 A CB -0.934 18.101 19.000 0.059 0.000 0.799 439 A HN 0.531 nan 8.150 nan 0.000 0.458 440 F N 0.733 120.673 119.950 -0.015 0.000 2.163 440 F HA -0.095 4.429 4.527 -0.005 0.000 0.297 440 F C 2.195 177.978 175.800 -0.029 0.000 1.094 440 F CA 1.786 59.772 58.000 -0.023 0.000 1.290 440 F CB 0.150 39.141 39.000 -0.016 0.000 1.017 440 F HN 0.187 nan 8.300 nan 0.000 0.483 441 E N 0.656 120.926 120.200 0.117 0.000 2.107 441 E HA -0.132 4.215 4.350 -0.005 0.000 0.191 441 E C 2.395 178.963 176.600 -0.054 0.000 0.982 441 E CA 1.114 57.535 56.400 0.035 0.000 0.809 441 E CB -0.605 29.149 29.700 0.091 0.000 0.756 441 E HN 0.470 nan 8.360 nan 0.000 0.459 442 L N 0.326 121.524 121.223 -0.041 0.000 2.056 442 L HA -0.075 4.262 4.340 -0.005 0.000 0.207 442 L C 2.652 179.461 176.870 -0.102 0.000 1.078 442 L CA 0.898 55.708 54.840 -0.050 0.000 0.749 442 L CB -0.354 41.691 42.059 -0.025 0.000 0.901 442 L HN -0.004 nan 8.230 nan 0.000 0.433 443 R N 0.087 120.496 120.500 -0.152 0.000 2.148 443 R HA -0.068 4.269 4.340 -0.005 0.000 0.227 443 R C 2.300 178.411 176.300 -0.314 0.000 1.103 443 R CA 1.158 57.133 56.100 -0.208 0.000 0.983 443 R CB -0.240 29.929 30.300 -0.219 0.000 0.874 443 R HN 0.353 nan 8.270 nan 0.000 0.451 444 A N 0.808 123.392 122.820 -0.394 0.000 1.930 444 A HA -0.046 4.271 4.320 -0.005 0.000 0.217 444 A C 2.300 179.631 177.584 -0.421 0.000 1.175 444 A CA 1.516 53.243 52.037 -0.517 0.000 0.627 444 A CB -0.357 18.383 19.000 -0.433 0.000 0.815 444 A HN 0.351 nan 8.150 nan 0.000 0.443 445 A N -0.021 122.710 122.820 -0.149 0.000 1.873 445 A HA -0.015 4.302 4.320 -0.005 0.000 0.215 445 A C 2.196 179.762 177.584 -0.030 0.000 1.186 445 A CA 1.487 53.523 52.037 -0.000 0.000 0.616 445 A CB -0.725 18.284 19.000 0.015 0.000 0.823 445 A HN 0.892 nan 8.150 nan 0.000 0.442 446 L N -0.775 120.400 121.223 -0.080 0.000 2.131 446 L HA -0.180 4.157 4.340 -0.005 0.000 0.210 446 L C 1.942 178.758 176.870 -0.090 0.000 1.092 446 L CA 2.435 57.234 54.840 -0.068 0.000 0.759 446 L CB -0.358 41.658 42.059 -0.071 0.000 0.903 446 L HN 0.355 nan 8.230 nan 0.000 0.435 447 D N -1.111 119.177 120.400 -0.187 0.000 2.144 447 D HA -0.202 4.435 4.640 -0.005 0.000 0.200 447 D C 1.939 178.151 176.300 -0.147 0.000 0.978 447 D CA 1.353 55.216 54.000 -0.229 0.000 0.833 447 D CB 0.015 40.572 40.800 -0.405 0.000 0.961 447 D HN 0.444 nan 8.370 nan 0.000 0.470 448 Y N 0.365 120.632 120.300 -0.056 0.000 2.243 448 Y HA -0.067 4.480 4.550 -0.005 0.000 0.293 448 Y C 2.562 178.439 175.900 -0.039 0.000 1.124 448 Y CA 0.169 58.241 58.100 -0.047 0.000 1.159 448 Y CB -0.830 37.597 38.460 -0.055 0.000 1.008 448 Y HN -0.166 nan 8.280 nan 0.000 0.527 449 V N -0.495 119.489 119.914 0.117 0.000 2.407 449 V HA -0.234 3.883 4.120 -0.005 0.000 0.248 449 V C 2.485 178.596 176.094 0.029 0.000 1.055 449 V CA 1.963 64.294 62.300 0.051 0.000 1.049 449 V CB -1.396 30.443 31.823 0.026 0.000 0.662 449 V HN 0.531 nan 8.190 nan 0.000 0.455 450 G N -1.517 107.296 108.800 0.022 0.000 2.448 450 G HA2 -0.220 3.737 3.960 -0.005 0.000 0.218 450 G HA3 -0.220 3.737 3.960 -0.005 0.000 0.218 450 G C 1.490 176.410 174.900 0.035 0.000 1.135 450 G CA 0.425 45.535 45.100 0.017 0.000 0.784 450 G HN 0.512 nan 8.290 nan 0.000 0.543 451 Q N -0.340 119.489 119.800 0.049 0.000 2.170 451 Q HA -0.046 4.291 4.340 -0.005 0.000 0.203 451 Q C 2.481 178.504 176.000 0.039 0.000 0.976 451 Q CA 1.195 57.034 55.803 0.060 0.000 0.858 451 Q CB -0.209 28.588 28.738 0.098 0.000 0.907 451 Q HN 0.786 nan 8.270 nan 0.000 0.433 452 I N -1.445 119.135 120.570 0.017 0.000 2.546 452 I HA -0.115 4.052 4.170 -0.005 0.000 0.255 452 I C 1.870 177.929 176.117 -0.097 0.000 1.163 452 I CA 1.599 62.872 61.300 -0.046 0.000 1.457 452 I CB -0.075 37.872 38.000 -0.089 0.000 1.092 452 I HN 0.020 nan 8.210 nan 0.000 0.434 453 T N -2.747 111.789 114.554 -0.030 0.000 3.060 453 T HA 0.457 4.804 4.350 -0.005 0.000 0.249 453 T C 1.527 176.300 174.700 0.122 0.000 1.079 453 T CA 0.279 62.385 62.100 0.009 0.000 1.013 453 T CB 0.321 69.202 68.868 0.022 0.000 0.975 453 T HN 0.732 nan 8.240 nan 0.000 0.518 454 G N 1.633 110.506 108.800 0.123 0.000 2.157 454 G HA2 -0.256 3.701 3.960 -0.005 0.000 0.239 454 G HA3 -0.256 3.701 3.960 -0.005 0.000 0.239 454 G C 0.974 176.048 174.900 0.291 0.000 0.982 454 G CA 0.261 45.539 45.100 0.297 0.000 0.650 454 G HN 0.386 nan 8.290 nan 0.000 0.527 455 K N -0.356 120.130 120.400 0.143 0.000 2.063 455 K HA -0.001 4.316 4.320 -0.005 0.000 0.208 455 K C 1.265 177.902 176.600 0.062 0.000 1.048 455 K CA 1.521 57.851 56.287 0.073 0.000 0.928 455 K CB -0.188 32.332 32.500 0.033 0.000 0.713 455 K HN 0.439 nan 8.250 nan 0.000 0.442 456 V N 3.541 123.495 119.914 0.067 0.000 2.304 456 V HA 0.098 4.215 4.120 -0.005 0.000 0.269 456 V C 0.001 176.151 176.094 0.093 0.000 1.036 456 V CA -0.936 61.396 62.300 0.054 0.000 0.840 456 V CB 0.941 32.776 31.823 0.021 0.000 1.036 456 V HN -0.020 nan 8.190 nan 0.000 0.466 457 V N 2.290 122.273 119.914 0.115 0.000 2.508 457 V HA 0.367 4.483 4.120 -0.005 0.000 0.281 457 V C 0.897 177.047 176.094 0.094 0.000 1.041 457 V CA -0.023 62.369 62.300 0.153 0.000 1.016 457 V CB 0.653 32.585 31.823 0.183 0.000 0.984 457 V HN 0.730 nan 8.190 nan 0.000 0.478 458 N N 2.270 121.020 118.700 0.083 0.000 2.282 458 N HA 0.013 4.750 4.740 -0.005 0.000 0.185 458 N C 1.133 176.678 175.510 0.057 0.000 1.099 458 N CA 0.744 53.828 53.050 0.058 0.000 0.878 458 N CB 0.132 38.645 38.487 0.044 0.000 0.993 458 N HN 1.018 nan 8.380 nan 0.000 0.481 459 E N 0.401 120.647 120.200 0.076 0.000 2.735 459 E HA -0.279 4.068 4.350 -0.005 0.000 0.261 459 E C 0.439 177.073 176.600 0.057 0.000 1.137 459 E CA 0.900 57.346 56.400 0.076 0.000 0.754 459 E CB -0.380 29.359 29.700 0.065 0.000 1.352 459 E HN 0.467 nan 8.360 nan 0.000 0.430 460 E N -1.801 118.426 120.200 0.045 0.000 2.652 460 E HA 0.016 4.363 4.350 -0.005 0.000 0.197 460 E C 1.396 178.007 176.600 0.018 0.000 0.936 460 E CA 0.606 57.026 56.400 0.033 0.000 1.638 460 E CB 0.276 29.993 29.700 0.029 0.000 1.884 460 E HN 0.137 nan 8.360 nan 0.000 1.005 461 V N 2.087 122.008 119.914 0.011 0.000 2.343 461 V HA -0.238 3.879 4.120 -0.005 0.000 0.247 461 V C 2.424 178.483 176.094 -0.058 0.000 1.051 461 V CA 1.466 63.755 62.300 -0.018 0.000 1.036 461 V CB -0.385 31.430 31.823 -0.013 0.000 0.654 461 V HN 0.287 nan 8.190 nan 0.000 0.451 462 L N -0.152 121.058 121.223 -0.021 0.000 2.046 462 L HA -0.203 4.134 4.340 -0.005 0.000 0.208 462 L C 2.280 179.180 176.870 0.049 0.000 1.077 462 L CA 2.002 56.841 54.840 -0.002 0.000 0.747 462 L CB -0.796 41.368 42.059 0.175 0.000 0.896 462 L HN 0.404 nan 8.230 nan 0.000 0.432 463 N N -0.531 118.213 118.700 0.074 0.000 2.084 463 N HA -0.180 4.557 4.740 -0.005 0.000 0.190 463 N C 1.819 177.360 175.510 0.051 0.000 1.030 463 N CA 2.059 55.161 53.050 0.087 0.000 0.849 463 N CB -0.245 38.281 38.487 0.065 0.000 1.012 463 N HN 0.408 nan 8.380 nan 0.000 0.423 464 T N -1.134 113.425 114.554 0.009 0.000 2.915 464 T HA -0.021 4.326 4.350 -0.005 0.000 0.269 464 T C 1.832 176.518 174.700 -0.024 0.000 1.071 464 T CA 0.771 62.872 62.100 0.001 0.000 1.132 464 T CB -0.416 68.447 68.868 -0.009 0.000 0.878 464 T HN 0.146 nan 8.240 nan 0.000 0.479 465 I N -0.515 119.978 120.570 -0.129 0.000 2.233 465 I HA 0.039 4.206 4.170 -0.005 0.000 0.243 465 I C 2.001 178.008 176.117 -0.183 0.000 1.093 465 I CA 1.230 62.379 61.300 -0.253 0.000 1.380 465 I CB -0.245 37.397 38.000 -0.597 0.000 1.067 465 I HN 0.139 nan 8.210 nan 0.000 0.413 466 F N 0.540 120.481 119.950 -0.015 0.000 2.473 466 F HA -0.061 4.463 4.527 -0.006 0.000 0.294 466 F C 2.076 177.938 175.800 0.103 0.000 1.103 466 F CA 0.533 58.468 58.000 -0.108 0.000 1.442 466 F CB -0.614 38.232 39.000 -0.256 0.000 1.097 466 F HN 0.027 nan 8.300 nan 0.000 0.547 467 D N 0.433 120.976 120.400 0.237 0.000 2.218 467 D HA -0.177 4.460 4.640 -0.005 0.000 0.204 467 D C 2.104 178.533 176.300 0.214 0.000 0.976 467 D CA 0.992 55.106 54.000 0.189 0.000 0.853 467 D CB -0.186 40.684 40.800 0.117 0.000 0.939 467 D HN 0.233 nan 8.370 nan 0.000 0.481 468 K N -0.782 119.768 120.400 0.249 0.000 2.211 468 K HA -0.068 4.249 4.320 -0.005 0.000 0.203 468 K C 0.452 177.247 176.600 0.325 0.000 1.050 468 K CA 0.211 56.632 56.287 0.224 0.000 0.945 468 K CB 0.108 32.719 32.500 0.186 0.000 0.732 468 K HN -0.089 nan 8.250 nan 0.000 0.451 469 F N 0.405 120.476 119.950 0.201 0.000 2.399 469 F HA 0.089 4.613 4.527 -0.004 0.000 0.313 469 F C 0.896 176.820 175.800 0.208 0.000 1.202 469 F CA -1.497 56.657 58.000 0.258 0.000 1.192 469 F CB 0.270 39.452 39.000 0.303 0.000 1.256 469 F HN 0.141 nan 8.300 nan 0.000 0.558 470 C N 0.806 120.322 119.300 0.360 0.000 2.397 470 C HA 0.692 5.149 4.460 -0.005 0.000 0.343 470 C C 0.216 175.352 174.990 0.244 0.000 1.188 470 C CA -1.554 57.611 59.018 0.245 0.000 1.992 470 C CB 0.047 27.895 27.740 0.180 0.000 2.358 470 C HN 0.608 nan 8.230 nan 0.000 0.518 471 I N 2.931 123.615 120.570 0.190 0.000 2.742 471 I HA 0.370 4.537 4.170 -0.005 0.000 0.287 471 I C 1.472 177.703 176.117 0.191 0.000 1.186 471 I CA 2.301 63.715 61.300 0.191 0.000 1.417 471 I CB -0.060 38.025 38.000 0.140 0.000 1.377 471 I HN 1.214 nan 8.210 nan 0.000 0.556 472 G N 4.236 113.199 108.800 0.272 0.000 2.480 472 G HA2 -0.167 3.790 3.960 -0.005 0.000 0.193 472 G HA3 -0.167 3.790 3.960 -0.005 0.000 0.193 472 G C 0.071 174.991 174.900 0.033 0.000 1.004 472 G CA -0.453 44.728 45.100 0.136 0.000 0.696 472 G HN 0.483 nan 8.290 nan 0.000 0.478 473 K N 0.000 120.557 120.400 0.261 0.000 2.780 473 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 473 K CA 0.000 56.466 56.287 0.299 0.000 0.838 473 K CB 0.000 32.687 32.500 0.312 0.000 1.064 473 K HN 0.000 nan 8.250 nan 0.000 0.543