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 3nfv_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXXXXXXXXX XXXXXXXXXX QVANTRIYAA EKLAKVKEKA DSPLYAPAVK DATA SEQUENCE TLLRDADKAL KXTPPSVXDK TXTADSGDKH DYXSXGPYWW PDPSKPDGLP DATA SEQUENCE YIRKDGQRNP ELDKLDRNKL GDXSKAVTTL GLAYYFSGDE KYAQKAVDFL DATA SEQUENCE NVWFLDAKTK XNPHLTYGQT IPGKNKGXGR GAGXIDIYSF TEXIDAXTLX DATA SEQUENCE ENSKAFTPKV KKGXKEWFTQ LVEWXQTSPV AAEEQRAKNN HGLAYDVQLT DATA SEQUENCE AYALYTGNQD LAXKTIQEFP EKRLFAQIEP DGKQPLELAR TTALGYTIFN DATA SEQUENCE LGHXLDXCSI ASTLGQDIYN ATSQDGRSIT AALKFLIPYI GKPQSEWPYQ DATA SEQUENCE QIKEWDKKQE EACWILRRAS FFDPKAGYEA IGAQFRETPA NKRIHLIYSL DATA SEQUENCE E 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 0 G C 0.000 174.885 174.900 -0.025 0.000 0.946 0 G CA 0.000 45.080 45.100 -0.034 0.000 0.502 21 V N -0.069 119.849 119.914 0.006 0.000 2.459 21 V HA 1.025 5.151 4.120 0.010 0.000 0.295 21 V C 0.443 176.538 176.094 0.002 0.000 1.029 21 V CA -0.017 62.288 62.300 0.009 0.000 0.874 21 V CB 0.943 32.760 31.823 -0.010 0.000 0.985 21 V HN 2.174 nan 8.190 nan 0.000 0.438 22 A N 3.981 126.796 122.820 -0.009 0.000 2.332 22 A HA 0.445 4.771 4.320 0.010 0.000 0.258 22 A C 0.577 178.127 177.584 -0.057 0.000 1.087 22 A CA -0.285 51.722 52.037 -0.050 0.000 0.802 22 A CB 0.043 18.956 19.000 -0.145 0.000 1.042 22 A HN 1.087 nan 8.150 nan 0.000 0.489 23 N N 1.064 119.731 118.700 -0.055 0.000 3.303 23 N HA 0.125 4.871 4.740 0.010 0.000 0.304 23 N C 0.050 175.523 175.510 -0.063 0.000 1.302 23 N CA 0.357 53.380 53.050 -0.045 0.000 1.213 23 N CB -0.457 38.010 38.487 -0.033 0.000 1.481 23 N HN 0.701 nan 8.380 nan 0.000 0.546 24 T N -1.293 113.220 114.554 -0.068 0.000 2.910 24 T HA 0.368 4.724 4.350 0.010 0.000 0.293 24 T C 1.154 175.818 174.700 -0.062 0.000 1.015 24 T CA -0.562 61.489 62.100 -0.082 0.000 1.094 24 T CB 1.768 70.611 68.868 -0.041 0.000 0.968 24 T HN 0.160 nan 8.240 nan 0.000 0.521 25 R N 1.209 121.649 120.500 -0.100 0.000 2.191 25 R HA 0.294 4.640 4.340 0.010 0.000 0.196 25 R C 1.813 178.079 176.300 -0.057 0.000 0.991 25 R CA 0.065 56.120 56.100 -0.075 0.000 1.075 25 R CB -0.185 30.056 30.300 -0.099 0.000 1.040 25 R HN 0.569 nan 8.270 nan 0.000 0.526 26 I N 0.220 120.720 120.570 -0.117 0.000 2.512 26 I HA 0.008 4.184 4.170 0.010 0.000 0.247 26 I C 0.398 176.574 176.117 0.099 0.000 1.094 26 I CA 0.368 61.632 61.300 -0.059 0.000 1.427 26 I CB -0.557 37.319 38.000 -0.207 0.000 1.149 26 I HN -0.099 nan 8.210 nan 0.000 0.438 27 Y N 1.932 122.240 120.300 0.014 0.000 2.511 27 Y HA 0.269 4.825 4.550 0.010 0.000 0.332 27 Y C 0.983 176.891 175.900 0.013 0.000 1.177 27 Y CA -1.558 56.550 58.100 0.014 0.000 1.422 27 Y CB -0.078 38.339 38.460 -0.071 0.000 1.271 27 Y HN 0.063 nan 8.280 nan 0.000 0.550 28 A N 2.899 125.842 122.820 0.204 0.000 2.444 28 A HA 0.483 4.809 4.320 0.010 0.000 0.287 28 A C 1.229 178.813 177.584 -0.000 0.000 1.195 28 A CA 0.157 52.226 52.037 0.054 0.000 0.858 28 A CB -0.356 18.612 19.000 -0.053 0.000 1.117 28 A HN 0.974 nan 8.150 nan 0.000 0.521 29 A N 2.911 125.727 122.820 -0.007 0.000 1.873 29 A HA -0.087 4.239 4.320 0.010 0.000 0.215 29 A C 1.797 179.357 177.584 -0.041 0.000 1.186 29 A CA 1.909 53.931 52.037 -0.025 0.000 0.616 29 A CB -0.428 18.555 19.000 -0.027 0.000 0.823 29 A HN 0.763 nan 8.150 nan 0.000 0.442 30 E N 0.266 120.433 120.200 -0.054 0.000 2.051 30 E HA -0.138 4.218 4.350 0.010 0.000 0.192 30 E C 2.010 178.566 176.600 -0.073 0.000 0.991 30 E CA 1.491 57.855 56.400 -0.058 0.000 0.799 30 E CB -0.188 29.472 29.700 -0.066 0.000 0.748 30 E HN 0.599 nan 8.360 nan 0.000 0.449 31 K N 0.157 120.493 120.400 -0.108 0.000 2.020 31 K HA -0.180 4.146 4.320 0.010 0.000 0.212 31 K C 2.134 178.678 176.600 -0.093 0.000 1.050 31 K CA 1.257 57.470 56.287 -0.123 0.000 0.929 31 K CB -0.370 32.011 32.500 -0.198 0.000 0.714 31 K HN 0.042 nan 8.250 nan 0.000 0.443 32 L N 0.979 122.155 121.223 -0.078 0.000 2.079 32 L HA -0.165 4.181 4.340 0.010 0.000 0.210 32 L C 2.189 179.044 176.870 -0.025 0.000 1.081 32 L CA 1.742 56.547 54.840 -0.059 0.000 0.752 32 L CB -0.557 41.451 42.059 -0.084 0.000 0.896 32 L HN 0.165 nan 8.230 nan 0.000 0.433 33 A N -0.881 121.935 122.820 -0.006 0.000 1.933 33 A HA -0.234 4.092 4.320 0.010 0.000 0.218 33 A C 2.340 179.869 177.584 -0.092 0.000 1.175 33 A CA 1.938 53.964 52.037 -0.018 0.000 0.628 33 A CB -0.444 18.555 19.000 -0.002 0.000 0.814 33 A HN 0.493 nan 8.150 nan 0.000 0.444 34 K N -0.537 119.820 120.400 -0.072 0.000 2.103 34 K HA -0.008 4.318 4.320 0.010 0.000 0.204 34 K C 1.835 178.391 176.600 -0.075 0.000 1.052 34 K CA 1.191 57.444 56.287 -0.056 0.000 0.945 34 K CB -0.253 32.231 32.500 -0.027 0.000 0.722 34 K HN 0.301 nan 8.250 nan 0.000 0.443 35 V N 2.283 122.103 119.914 -0.156 0.000 2.343 35 V HA -0.276 3.850 4.120 0.010 0.000 0.247 35 V C 2.397 178.430 176.094 -0.102 0.000 1.051 35 V CA 1.738 63.835 62.300 -0.339 0.000 1.036 35 V CB -0.459 31.098 31.823 -0.443 0.000 0.654 35 V HN 0.354 nan 8.190 nan 0.000 0.451 36 K N 0.459 120.737 120.400 -0.203 0.000 2.026 36 K HA -0.251 4.075 4.320 0.010 0.000 0.208 36 K C 2.096 178.571 176.600 -0.208 0.000 1.048 36 K CA 2.108 58.130 56.287 -0.442 0.000 0.929 36 K CB -0.241 31.676 32.500 -0.972 0.000 0.713 36 K HN 0.546 nan 8.250 nan 0.000 0.439 37 E N 0.391 120.489 120.200 -0.171 0.000 2.130 37 E HA -0.172 4.184 4.350 0.010 0.000 0.196 37 E C 1.007 177.600 176.600 -0.012 0.000 0.998 37 E CA 1.396 57.739 56.400 -0.095 0.000 0.806 37 E CB 0.096 29.755 29.700 -0.069 0.000 0.738 37 E HN 0.328 nan 8.360 nan 0.000 0.459 38 K N -0.118 120.313 120.400 0.052 0.000 2.493 38 K HA 0.265 4.591 4.320 0.010 0.000 0.207 38 K C 1.307 178.047 176.600 0.233 0.000 1.033 38 K CA 0.108 56.489 56.287 0.156 0.000 1.161 38 K CB 0.858 33.523 32.500 0.275 0.000 0.873 38 K HN 0.019 nan 8.250 nan 0.000 0.491 39 A N 1.706 124.626 122.820 0.166 0.000 1.917 39 A HA -0.221 4.105 4.320 0.010 0.000 0.219 39 A C 1.393 179.066 177.584 0.148 0.000 1.182 39 A CA 1.831 53.990 52.037 0.203 0.000 0.633 39 A CB -0.176 18.957 19.000 0.221 0.000 0.819 39 A HN 0.216 nan 8.150 nan 0.000 0.448 40 D N -0.085 120.373 120.400 0.096 0.000 2.355 40 D HA 0.054 4.700 4.640 0.010 0.000 0.218 40 D C 1.129 177.457 176.300 0.048 0.000 1.004 40 D CA 0.775 54.810 54.000 0.058 0.000 0.880 40 D CB -0.204 40.615 40.800 0.033 0.000 0.911 40 D HN 0.545 nan 8.370 nan 0.000 0.528 41 S N 0.560 116.301 115.700 0.070 0.000 2.576 41 S HA 0.102 4.578 4.470 0.010 0.000 0.272 41 S C -1.667 172.917 174.600 -0.026 0.000 1.352 41 S CA -0.938 57.274 58.200 0.020 0.000 1.021 41 S CB 1.565 64.777 63.200 0.020 0.000 0.887 41 S HN -0.210 nan 8.310 nan 0.000 0.542 42 P HA -0.093 nan 4.420 nan 0.000 0.217 42 P C 1.537 178.751 177.300 -0.144 0.000 1.148 42 P CA 0.514 63.564 63.100 -0.083 0.000 0.828 42 P CB -0.023 31.630 31.700 -0.078 0.000 0.783 43 L N -2.222 118.846 121.223 -0.258 0.000 2.093 43 L HA -0.136 4.210 4.340 0.010 0.000 0.208 43 L C 1.634 178.236 176.870 -0.446 0.000 1.085 43 L CA 2.041 56.606 54.840 -0.459 0.000 0.755 43 L CB -0.901 40.699 42.059 -0.764 0.000 0.904 43 L HN -0.016 nan 8.230 nan 0.000 0.435 44 Y N -2.059 118.224 120.300 -0.027 0.000 2.444 44 Y HA 0.420 4.976 4.550 0.010 0.000 0.252 44 Y C 2.196 178.057 175.900 -0.065 0.000 1.091 44 Y CA -0.094 57.983 58.100 -0.039 0.000 1.276 44 Y CB -0.993 37.465 38.460 -0.002 0.000 1.170 44 Y HN 0.110 nan 8.280 nan 0.000 0.517 45 A N 1.235 124.094 122.820 0.065 0.000 1.908 45 A HA -0.140 4.186 4.320 0.010 0.000 0.218 45 A C -0.189 177.390 177.584 -0.010 0.000 1.181 45 A CA 1.789 53.839 52.037 0.022 0.000 0.627 45 A CB -1.662 17.342 19.000 0.007 0.000 0.818 45 A HN 0.255 nan 8.150 nan 0.000 0.445 46 P HA -0.079 nan 4.420 nan 0.000 0.216 46 P C 1.699 178.977 177.300 -0.036 0.000 1.153 46 P CA 1.876 64.959 63.100 -0.028 0.000 0.848 46 P CB -0.150 31.530 31.700 -0.034 0.000 0.787 47 A N -0.613 122.188 122.820 -0.033 0.000 1.969 47 A HA -0.120 4.207 4.320 0.010 0.000 0.218 47 A C 2.309 179.801 177.584 -0.154 0.000 1.169 47 A CA 1.560 53.559 52.037 -0.063 0.000 0.635 47 A CB -1.635 17.354 19.000 -0.019 0.000 0.810 47 A HN 0.037 nan 8.150 nan 0.000 0.445 48 V N 0.122 119.935 119.914 -0.169 0.000 2.358 48 V HA -0.232 3.894 4.120 0.010 0.000 0.246 48 V C 2.484 178.490 176.094 -0.146 0.000 1.047 48 V CA 2.229 64.379 62.300 -0.250 0.000 1.035 48 V CB -0.603 31.105 31.823 -0.191 0.000 0.658 48 V HN 0.651 nan 8.190 nan 0.000 0.452 49 K N -0.055 120.297 120.400 -0.081 0.000 2.032 49 K HA -0.210 4.116 4.320 0.010 0.000 0.209 49 K C 2.215 178.782 176.600 -0.055 0.000 1.048 49 K CA 2.125 58.384 56.287 -0.047 0.000 0.927 49 K CB -0.324 32.160 32.500 -0.026 0.000 0.712 49 K HN 0.475 nan 8.250 nan 0.000 0.441 50 T N 1.952 116.467 114.554 -0.066 0.000 2.746 50 T HA -0.154 4.202 4.350 0.010 0.000 0.267 50 T C 1.693 176.337 174.700 -0.093 0.000 1.039 50 T CA 1.247 63.309 62.100 -0.063 0.000 1.142 50 T CB -0.211 68.626 68.868 -0.053 0.000 0.866 50 T HN 0.185 nan 8.240 nan 0.000 0.444 51 L N 1.082 122.219 121.223 -0.144 0.000 2.012 51 L HA -0.025 4.321 4.340 0.010 0.000 0.210 51 L C 2.108 178.872 176.870 -0.176 0.000 1.073 51 L CA 1.709 56.438 54.840 -0.184 0.000 0.748 51 L CB -0.649 41.242 42.059 -0.281 0.000 0.891 51 L HN 0.256 nan 8.230 nan 0.000 0.431 52 L N -1.091 120.042 121.223 -0.150 0.000 2.141 52 L HA -0.134 4.212 4.340 0.010 0.000 0.209 52 L C 2.755 179.604 176.870 -0.034 0.000 1.094 52 L CA 0.915 55.680 54.840 -0.125 0.000 0.763 52 L CB -0.571 41.476 42.059 -0.019 0.000 0.908 52 L HN 0.249 nan 8.230 nan 0.000 0.437 53 R N 0.155 120.642 120.500 -0.022 0.000 2.073 53 R HA -0.155 4.191 4.340 0.010 0.000 0.234 53 R C 1.882 178.183 176.300 0.002 0.000 1.134 53 R CA 1.596 57.700 56.100 0.007 0.000 0.952 53 R CB -0.432 29.868 30.300 0.000 0.000 0.850 53 R HN 0.353 nan 8.270 nan 0.000 0.433 54 D N 0.695 121.074 120.400 -0.035 0.000 2.104 54 D HA -0.144 4.502 4.640 0.010 0.000 0.194 54 D C 1.818 178.102 176.300 -0.027 0.000 0.994 54 D CA 1.608 55.587 54.000 -0.036 0.000 0.830 54 D CB -0.296 40.464 40.800 -0.067 0.000 0.959 54 D HN 0.240 nan 8.370 nan 0.000 0.452 55 A N 1.094 123.866 122.820 -0.081 0.000 1.902 55 A HA -0.188 4.138 4.320 0.010 0.000 0.217 55 A C 1.801 179.470 177.584 0.143 0.000 1.181 55 A CA 1.710 53.701 52.037 -0.077 0.000 0.623 55 A CB -0.391 18.300 19.000 -0.516 0.000 0.818 55 A HN 0.033 nan 8.150 nan 0.000 0.443 56 D N -0.083 120.421 120.400 0.173 0.000 2.144 56 D HA -0.123 4.523 4.640 0.010 0.000 0.199 56 D C 1.908 178.289 176.300 0.136 0.000 0.984 56 D CA 1.385 55.509 54.000 0.206 0.000 0.834 56 D CB -0.262 40.634 40.800 0.159 0.000 0.955 56 D HN 0.514 nan 8.370 nan 0.000 0.465 57 K N 0.649 121.105 120.400 0.094 0.000 2.057 57 K HA -0.035 4.291 4.320 0.010 0.000 0.207 57 K C 2.158 178.822 176.600 0.107 0.000 1.049 57 K CA 1.104 57.439 56.287 0.081 0.000 0.931 57 K CB -0.096 32.436 32.500 0.053 0.000 0.714 57 K HN 0.025 nan 8.250 nan 0.000 0.440 58 A N 1.648 124.539 122.820 0.119 0.000 1.940 58 A HA -0.159 4.167 4.320 0.010 0.000 0.219 58 A C 2.112 179.848 177.584 0.254 0.000 1.176 58 A CA 1.301 53.446 52.037 0.178 0.000 0.631 58 A CB -0.750 18.321 19.000 0.119 0.000 0.814 58 A HN 0.181 nan 8.150 nan 0.000 0.446 59 L N -0.689 120.665 121.223 0.219 0.000 2.081 59 L HA -0.197 4.149 4.340 0.010 0.000 0.212 59 L C 1.342 178.284 176.870 0.120 0.000 1.080 59 L CA 1.170 56.120 54.840 0.182 0.000 0.754 59 L CB -0.543 41.609 42.059 0.155 0.000 0.893 59 L HN 0.341 nan 8.230 nan 0.000 0.433 63 P HA 0.229 nan 4.420 nan 0.000 0.262 63 P C -2.117 175.175 177.300 -0.014 0.000 1.199 63 P CA -0.671 62.193 63.100 -0.394 0.000 0.763 63 P CB 0.083 31.476 31.700 -0.512 0.000 0.790 64 P HA 0.310 nan 4.420 nan 0.000 0.284 64 P C -0.811 176.674 177.300 0.308 0.000 1.292 64 P CA -0.373 62.857 63.100 0.218 0.000 0.800 64 P CB 1.188 33.054 31.700 0.276 0.000 1.188 65 S N -1.886 113.908 115.700 0.158 0.000 2.615 65 S HA 0.490 4.966 4.470 0.010 0.000 0.269 65 S C 0.041 174.440 174.600 -0.335 0.000 1.161 65 S CA -0.596 57.477 58.200 -0.211 0.000 0.817 65 S CB 0.542 63.595 63.200 -0.246 0.000 1.131 65 S HN 0.439 nan 8.310 nan 0.000 0.467 69 K N 2.307 122.664 120.400 -0.070 0.000 2.414 69 K HA 0.376 4.702 4.320 0.010 0.000 0.272 69 K C 0.650 177.206 176.600 -0.074 0.000 0.993 69 K CA 0.047 56.293 56.287 -0.068 0.000 0.964 69 K CB 0.298 32.743 32.500 -0.092 0.000 0.925 69 K HN -0.021 nan 8.250 nan 0.000 0.487 73 A N 1.142 123.795 122.820 -0.278 0.000 2.475 73 A HA 0.325 4.651 4.320 0.010 0.000 0.239 73 A C 0.977 178.262 177.584 -0.499 0.000 1.087 73 A CA 0.122 51.863 52.037 -0.492 0.000 0.779 73 A CB -0.020 18.531 19.000 -0.749 0.000 1.036 73 A HN 0.844 nan 8.150 nan 0.000 0.506 74 D N 0.212 120.250 120.400 -0.603 0.000 2.378 74 D HA -0.031 4.615 4.640 0.010 0.000 0.227 74 D C 1.947 178.108 176.300 -0.233 0.000 1.012 74 D CA 1.290 55.114 54.000 -0.293 0.000 0.905 74 D CB -0.104 40.642 40.800 -0.090 0.000 0.895 74 D HN 0.583 nan 8.370 nan 0.000 0.532 75 S N -1.070 114.392 115.700 -0.395 0.000 2.481 75 S HA 0.069 4.545 4.470 0.010 0.000 0.231 75 S C 1.969 176.516 174.600 -0.088 0.000 0.996 75 S CA 0.622 58.753 58.200 -0.115 0.000 0.942 75 S CB -0.108 63.069 63.200 -0.037 0.000 0.768 75 S HN 0.276 nan 8.310 nan 0.000 0.520 76 G N 1.138 109.856 108.800 -0.136 0.000 2.189 76 G HA2 -0.271 3.695 3.960 0.010 0.000 0.267 76 G HA3 -0.271 3.695 3.960 0.010 0.000 0.267 76 G C -0.228 174.634 174.900 -0.063 0.000 0.975 76 G CA 0.342 45.390 45.100 -0.087 0.000 0.644 76 G HN 0.668 nan 8.290 nan 0.000 0.537 77 D N -0.149 120.216 120.400 -0.059 0.000 2.427 77 D HA 0.526 5.173 4.640 0.010 0.000 0.226 77 D C 1.294 177.572 176.300 -0.036 0.000 1.076 77 D CA -0.747 53.252 54.000 -0.002 0.000 0.849 77 D CB 1.195 42.029 40.800 0.055 0.000 1.052 77 D HN 0.012 nan 8.370 nan 0.000 0.515 78 K N 2.381 122.739 120.400 -0.069 0.000 2.211 78 K HA -0.155 4.171 4.320 0.010 0.000 0.204 78 K C 1.353 177.825 176.600 -0.212 0.000 1.047 78 K CA 1.448 57.636 56.287 -0.164 0.000 0.935 78 K CB -0.149 32.220 32.500 -0.218 0.000 0.728 78 K HN 0.520 nan 8.250 nan 0.000 0.452 79 H N 0.020 119.034 119.070 -0.093 0.000 2.546 79 H HA -0.017 4.545 4.556 0.010 0.000 0.277 79 H C -0.298 174.972 175.328 -0.098 0.000 1.004 79 H CA 0.615 56.598 56.048 -0.108 0.000 1.231 79 H CB 0.005 29.721 29.762 -0.077 0.000 1.382 79 H HN 0.192 nan 8.280 nan 0.000 0.580 80 D N 0.974 121.395 120.400 0.034 0.000 2.371 80 D HA -0.042 4.604 4.640 0.010 0.000 0.256 80 D C 0.429 176.726 176.300 -0.005 0.000 1.193 80 D CA 0.065 54.073 54.000 0.013 0.000 0.881 80 D CB 0.310 41.200 40.800 0.150 0.000 1.143 80 D HN 0.183 nan 8.370 nan 0.000 0.473 86 P HA -0.114 nan 4.420 nan 0.000 0.219 86 P C 0.596 177.967 177.300 0.118 0.000 1.146 86 P CA 1.032 64.126 63.100 -0.011 0.000 0.808 86 P CB 0.207 31.793 31.700 -0.190 0.000 0.779 87 Y N -2.619 117.842 120.300 0.268 0.000 2.470 87 Y HA 0.201 4.757 4.550 0.010 0.000 0.284 87 Y C 0.410 176.372 175.900 0.103 0.000 1.188 87 Y CA -1.283 56.926 58.100 0.182 0.000 1.269 87 Y CB -1.077 37.414 38.460 0.052 0.000 1.094 87 Y HN -0.072 nan 8.280 nan 0.000 0.518 88 W N -0.347 121.138 121.300 0.309 0.000 2.429 88 W HA 0.486 5.152 4.660 0.010 0.000 0.314 88 W C -1.035 175.578 176.519 0.157 0.000 1.062 88 W CA -0.978 56.569 57.345 0.336 0.000 1.211 88 W CB 0.713 30.358 29.460 0.309 0.000 1.305 88 W HN -0.098 nan 8.180 nan 0.000 0.476 89 W N 3.628 124.980 121.300 0.087 0.000 2.950 89 W HA 0.467 5.133 4.660 0.010 0.000 0.340 89 W C -2.148 173.850 176.519 -0.867 0.000 1.139 89 W CA -2.560 54.564 57.345 -0.368 0.000 1.188 89 W CB 0.480 29.830 29.460 -0.183 0.000 1.426 89 W HN 0.018 nan 8.180 nan 0.000 0.531 90 P HA -0.096 nan 4.420 nan 0.000 0.264 90 P C -0.274 176.969 177.300 -0.094 0.000 1.183 90 P CA 0.476 63.249 63.100 -0.545 0.000 0.763 90 P CB 0.615 32.180 31.700 -0.225 0.000 0.807 91 D N 4.589 125.005 120.400 0.027 0.000 2.313 91 D HA 0.112 4.758 4.640 0.010 0.000 0.239 91 D C -1.387 174.940 176.300 0.044 0.000 1.142 91 D CA -2.414 51.617 54.000 0.053 0.000 0.847 91 D CB 0.703 41.563 40.800 0.100 0.000 1.082 91 D HN 0.177 nan 8.370 nan 0.000 0.480 92 P HA -0.111 nan 4.420 nan 0.000 0.225 92 P C 0.909 178.223 177.300 0.025 0.000 1.148 92 P CA 0.597 63.709 63.100 0.020 0.000 0.779 92 P CB 0.108 31.808 31.700 0.000 0.000 0.780 93 S N -2.171 113.545 115.700 0.027 0.000 2.603 93 S HA 0.075 4.551 4.470 0.010 0.000 0.220 93 S C 0.827 175.450 174.600 0.038 0.000 0.967 93 S CA 0.011 58.228 58.200 0.027 0.000 0.920 93 S CB -0.450 62.765 63.200 0.024 0.000 0.773 93 S HN -0.056 nan 8.310 nan 0.000 0.529 94 K N 1.534 121.964 120.400 0.051 0.000 2.259 94 K HA 0.412 4.738 4.320 0.010 0.000 0.252 94 K C -2.402 174.234 176.600 0.059 0.000 0.936 94 K CA -2.414 53.909 56.287 0.060 0.000 0.810 94 K CB 1.375 33.924 32.500 0.083 0.000 1.143 94 K HN -0.149 nan 8.250 nan 0.000 0.427 95 P HA -0.160 nan 4.420 nan 0.000 0.218 95 P C 0.068 177.401 177.300 0.056 0.000 1.148 95 P CA 1.385 64.513 63.100 0.047 0.000 0.822 95 P CB 0.269 31.992 31.700 0.040 0.000 0.784 96 D N -3.365 117.078 120.400 0.070 0.000 2.571 96 D HA 0.244 4.890 4.640 0.010 0.000 0.239 96 D C 1.199 177.575 176.300 0.126 0.000 1.267 96 D CA -0.107 53.943 54.000 0.083 0.000 0.823 96 D CB -0.715 40.128 40.800 0.071 0.000 1.056 96 D HN 0.139 nan 8.370 nan 0.000 0.494 97 G N 0.424 109.299 108.800 0.124 0.000 2.175 97 G HA2 -0.294 3.672 3.960 0.010 0.000 0.265 97 G HA3 -0.294 3.672 3.960 0.010 0.000 0.265 97 G C -0.060 174.993 174.900 0.256 0.000 0.979 97 G CA 0.644 45.841 45.100 0.162 0.000 0.663 97 G HN 0.437 nan 8.290 nan 0.000 0.533 98 L N 1.164 122.514 121.223 0.212 0.000 2.334 98 L HA 0.571 4.918 4.340 0.010 0.000 0.273 98 L C -1.698 175.268 176.870 0.160 0.000 1.013 98 L CA -2.483 52.489 54.840 0.219 0.000 0.816 98 L CB 1.895 44.033 42.059 0.131 0.000 1.278 98 L HN -0.095 nan 8.230 nan 0.000 0.431 99 P HA 0.123 nan 4.420 nan 0.000 0.276 99 P C -1.031 176.501 177.300 0.386 0.000 1.252 99 P CA -0.396 62.832 63.100 0.213 0.000 0.802 99 P CB 0.433 32.223 31.700 0.150 0.000 1.035 100 Y N 0.520 120.939 120.300 0.199 0.000 2.511 100 Y HA 0.159 4.715 4.550 0.010 0.000 0.347 100 Y C 1.239 177.442 175.900 0.505 0.000 1.257 100 Y CA -0.352 57.945 58.100 0.327 0.000 1.469 100 Y CB -0.276 38.399 38.460 0.360 0.000 1.353 100 Y HN 0.209 nan 8.280 nan 0.000 0.617 101 I N -0.250 120.653 120.570 0.555 0.000 2.892 101 I HA 0.650 4.827 4.170 0.010 0.000 0.306 101 I C -0.557 175.533 176.117 -0.045 0.000 1.078 101 I CA -1.475 60.015 61.300 0.316 0.000 1.032 101 I CB 2.331 40.414 38.000 0.139 0.000 1.229 101 I HN 0.373 nan 8.210 nan 0.000 0.435 102 R N 2.827 122.948 120.500 -0.632 0.000 2.349 102 R HA 0.434 4.780 4.340 0.010 0.000 0.299 102 R C -1.074 175.001 176.300 -0.375 0.000 1.027 102 R CA -0.678 54.884 56.100 -0.897 0.000 0.958 102 R CB 0.881 30.407 30.300 -1.290 0.000 1.047 102 R HN 0.566 nan 8.270 nan 0.000 0.468 103 K N 3.514 123.780 120.400 -0.224 0.000 2.592 103 K HA 0.107 4.434 4.320 0.010 0.000 0.212 103 K C -1.159 175.305 176.600 -0.226 0.000 1.013 103 K CA -0.753 55.402 56.287 -0.219 0.000 1.034 103 K CB 1.290 33.587 32.500 -0.338 0.000 1.292 103 K HN 0.610 nan 8.250 nan 0.000 0.521 104 D N 0.708 120.930 120.400 -0.296 0.000 2.531 104 D HA 0.079 4.725 4.640 0.010 0.000 0.239 104 D C 1.279 177.215 176.300 -0.607 0.000 1.144 104 D CA 2.093 55.808 54.000 -0.475 0.000 0.869 104 D CB 0.507 41.146 40.800 -0.267 0.000 1.160 104 D HN 0.783 nan 8.370 nan 0.000 0.484 105 G N 3.362 111.389 108.800 -1.289 0.000 2.199 105 G HA2 -0.277 3.689 3.960 0.010 0.000 0.254 105 G HA3 -0.277 3.689 3.960 0.010 0.000 0.254 105 G C 0.149 174.916 174.900 -0.221 0.000 0.982 105 G CA 0.271 44.971 45.100 -0.667 0.000 0.632 105 G HN 0.586 nan 8.290 nan 0.000 0.529 106 Q N 0.451 120.190 119.800 -0.102 0.000 2.368 106 Q HA 0.491 4.837 4.340 0.010 0.000 0.263 106 Q C 0.035 176.439 176.000 0.674 0.000 1.009 106 Q CA -0.596 55.358 55.803 0.251 0.000 0.818 106 Q CB 1.235 30.014 28.738 0.068 0.000 1.239 106 Q HN 0.359 nan 8.270 nan 0.000 0.464 107 R N 2.108 122.940 120.500 0.552 0.000 2.216 107 R HA 0.139 4.485 4.340 0.010 0.000 0.332 107 R C -0.060 176.351 176.300 0.185 0.000 1.056 107 R CA -0.512 55.822 56.100 0.391 0.000 0.901 107 R CB 0.401 30.845 30.300 0.239 0.000 1.039 107 R HN 0.403 nan 8.270 nan 0.000 0.456 108 N N 5.033 123.557 118.700 -0.294 0.000 2.431 108 N HA 0.033 4.779 4.740 0.010 0.000 0.265 108 N C -1.633 173.623 175.510 -0.423 0.000 1.184 108 N CA -1.927 50.489 53.050 -1.057 0.000 0.943 108 N CB 0.987 38.611 38.487 -1.439 0.000 1.080 108 N HN 0.331 nan 8.380 nan 0.000 0.477 109 P HA -0.096 nan 4.420 nan 0.000 0.228 109 P C 0.350 177.595 177.300 -0.093 0.000 1.151 109 P CA 0.955 63.994 63.100 -0.102 0.000 0.770 109 P CB 0.374 32.059 31.700 -0.026 0.000 0.786 110 E N 0.266 120.382 120.200 -0.140 0.000 2.204 110 E HA -0.146 4.210 4.350 0.010 0.000 0.195 110 E C 1.930 178.501 176.600 -0.048 0.000 0.990 110 E CA 0.796 57.155 56.400 -0.069 0.000 0.821 110 E CB -0.629 29.047 29.700 -0.040 0.000 0.750 110 E HN 0.300 nan 8.360 nan 0.000 0.477 111 L N 0.032 121.217 121.223 -0.063 0.000 2.261 111 L HA -0.150 4.196 4.340 0.010 0.000 0.216 111 L C 1.727 178.586 176.870 -0.019 0.000 1.114 111 L CA 1.937 56.756 54.840 -0.034 0.000 0.777 111 L CB -0.569 41.475 42.059 -0.026 0.000 0.910 111 L HN -0.128 nan 8.230 nan 0.000 0.440 112 D N 0.242 120.633 120.400 -0.014 0.000 2.309 112 D HA -0.168 4.478 4.640 0.010 0.000 0.212 112 D C 1.956 178.256 176.300 -0.001 0.000 0.968 112 D CA 1.053 55.055 54.000 0.002 0.000 0.882 112 D CB -0.029 40.776 40.800 0.007 0.000 0.918 112 D HN 0.493 nan 8.370 nan 0.000 0.503 113 K N -0.770 119.622 120.400 -0.014 0.000 2.283 113 K HA 0.020 4.346 4.320 0.010 0.000 0.202 113 K C 0.938 177.518 176.600 -0.033 0.000 1.048 113 K CA 0.397 56.672 56.287 -0.020 0.000 0.948 113 K CB 0.379 32.864 32.500 -0.025 0.000 0.742 113 K HN 0.230 nan 8.250 nan 0.000 0.458 114 L N 0.041 121.239 121.223 -0.042 0.000 2.994 114 L HA 0.096 4.442 4.340 0.010 0.000 0.198 114 L C 0.892 177.730 176.870 -0.054 0.000 1.530 114 L CA -0.533 54.259 54.840 -0.079 0.000 1.565 114 L CB 0.285 42.276 42.059 -0.114 0.000 2.470 114 L HN -0.062 nan 8.230 nan 0.000 0.564 115 D N -0.914 119.417 120.400 -0.114 0.000 2.354 115 D HA -0.022 4.625 4.640 0.010 0.000 0.209 115 D C 1.811 178.247 176.300 0.226 0.000 1.015 115 D CA 0.271 54.291 54.000 0.034 0.000 0.867 115 D CB 0.207 40.954 40.800 -0.087 0.000 0.933 115 D HN 0.225 nan 8.370 nan 0.000 0.520 116 R N 1.702 122.284 120.500 0.137 0.000 2.080 116 R HA -0.078 4.268 4.340 0.010 0.000 0.236 116 R C 1.506 177.899 176.300 0.155 0.000 1.137 116 R CA 1.476 57.711 56.100 0.224 0.000 0.943 116 R CB -0.539 29.847 30.300 0.144 0.000 0.846 116 R HN 0.016 nan 8.270 nan 0.000 0.431 117 N N 0.435 119.197 118.700 0.104 0.000 2.216 117 N HA -0.098 4.648 4.740 0.010 0.000 0.183 117 N C 1.330 176.883 175.510 0.072 0.000 1.017 117 N CA 1.015 54.108 53.050 0.072 0.000 0.861 117 N CB -0.080 38.441 38.487 0.057 0.000 0.986 117 N HN 0.194 nan 8.380 nan 0.000 0.428 118 K N 1.295 121.771 120.400 0.127 0.000 2.057 118 K HA -0.070 4.256 4.320 0.010 0.000 0.207 118 K C 2.101 178.691 176.600 -0.017 0.000 1.049 118 K CA 0.386 56.770 56.287 0.161 0.000 0.931 118 K CB -0.720 31.975 32.500 0.325 0.000 0.714 118 K HN 0.246 nan 8.250 nan 0.000 0.440 119 L N 0.618 121.819 121.223 -0.037 0.000 2.046 119 L HA -0.106 4.240 4.340 0.010 0.000 0.208 119 L C 2.205 178.884 176.870 -0.319 0.000 1.077 119 L CA 1.783 56.334 54.840 -0.482 0.000 0.747 119 L CB -0.693 41.340 42.059 -0.042 0.000 0.896 119 L HN 0.220 nan 8.230 nan 0.000 0.432 120 G N -0.591 108.144 108.800 -0.109 0.000 2.418 120 G HA2 -0.188 3.778 3.960 0.010 0.000 0.217 120 G HA3 -0.188 3.778 3.960 0.010 0.000 0.217 120 G C 0.530 175.372 174.900 -0.097 0.000 1.158 120 G CA 0.456 45.514 45.100 -0.071 0.000 0.771 120 G HN 0.365 nan 8.290 nan 0.000 0.545 124 K N 1.659 121.972 120.400 -0.145 0.000 2.057 124 K HA 0.082 4.408 4.320 0.010 0.000 0.207 124 K C 2.179 178.658 176.600 -0.202 0.000 1.049 124 K CA 1.366 57.576 56.287 -0.129 0.000 0.931 124 K CB -0.290 32.154 32.500 -0.093 0.000 0.714 124 K HN 0.418 nan 8.250 nan 0.000 0.440 125 A N 1.024 123.631 122.820 -0.356 0.000 1.873 125 A HA -0.114 4.212 4.320 0.010 0.000 0.215 125 A C 2.374 179.697 177.584 -0.436 0.000 1.186 125 A CA 1.344 53.074 52.037 -0.513 0.000 0.616 125 A CB -0.635 17.677 19.000 -1.146 0.000 0.823 125 A HN 0.067 nan 8.150 nan 0.000 0.442 126 V N -0.220 119.439 119.914 -0.426 0.000 2.407 126 V HA -0.221 3.905 4.120 0.010 0.000 0.248 126 V C 2.740 178.767 176.094 -0.112 0.000 1.055 126 V CA 2.445 64.624 62.300 -0.203 0.000 1.049 126 V CB -1.206 30.532 31.823 -0.140 0.000 0.662 126 V HN 0.610 nan 8.190 nan 0.000 0.455 127 T N -0.399 114.087 114.554 -0.113 0.000 2.708 127 T HA -0.205 4.151 4.350 0.010 0.000 0.266 127 T C 1.985 176.665 174.700 -0.033 0.000 1.037 127 T CA 2.150 64.221 62.100 -0.049 0.000 1.146 127 T CB -0.429 68.424 68.868 -0.025 0.000 0.865 127 T HN 0.552 nan 8.240 nan 0.000 0.435 128 T N 2.500 117.010 114.554 -0.074 0.000 2.665 128 T HA -0.059 4.298 4.350 0.010 0.000 0.268 128 T C 1.983 176.635 174.700 -0.081 0.000 1.035 128 T CA 1.141 63.190 62.100 -0.086 0.000 1.151 128 T CB -0.547 68.258 68.868 -0.104 0.000 0.862 128 T HN 0.231 nan 8.240 nan 0.000 0.438 129 L N 0.466 121.658 121.223 -0.051 0.000 2.027 129 L HA 0.038 4.384 4.340 0.010 0.000 0.206 129 L C 3.062 179.989 176.870 0.095 0.000 1.074 129 L CA 1.349 56.203 54.840 0.023 0.000 0.745 129 L CB -0.971 41.150 42.059 0.105 0.000 0.898 129 L HN 0.360 nan 8.230 nan 0.000 0.433 130 G N -0.025 108.819 108.800 0.073 0.000 2.440 130 G HA2 -0.221 3.745 3.960 0.010 0.000 0.218 130 G HA3 -0.221 3.745 3.960 0.010 0.000 0.218 130 G C 1.644 176.647 174.900 0.171 0.000 1.154 130 G CA 0.638 45.803 45.100 0.108 0.000 0.767 130 G HN 0.207 nan 8.290 nan 0.000 0.552 131 L N 0.541 121.836 121.223 0.121 0.000 2.027 131 L HA -0.022 4.324 4.340 0.010 0.000 0.206 131 L C 3.435 180.463 176.870 0.263 0.000 1.074 131 L CA 0.983 55.941 54.840 0.196 0.000 0.745 131 L CB -0.389 41.727 42.059 0.095 0.000 0.898 131 L HN 0.307 nan 8.230 nan 0.000 0.433 132 A N -0.630 122.216 122.820 0.042 0.000 1.908 132 A HA -0.312 4.014 4.320 0.010 0.000 0.218 132 A C 2.190 179.813 177.584 0.065 0.000 1.181 132 A CA 1.851 53.802 52.037 -0.143 0.000 0.627 132 A CB -0.974 17.586 19.000 -0.733 0.000 0.818 132 A HN 0.499 nan 8.150 nan 0.000 0.445 133 Y N -1.242 119.131 120.300 0.121 0.000 2.097 133 Y HA -0.291 4.265 4.550 0.010 0.000 0.282 133 Y C 2.243 178.250 175.900 0.178 0.000 1.152 133 Y CA 2.117 60.360 58.100 0.238 0.000 1.136 133 Y CB -0.802 37.783 38.460 0.208 0.000 0.975 133 Y HN 0.414 nan 8.280 nan 0.000 0.498 134 Y N -0.280 119.966 120.300 -0.089 0.000 2.151 134 Y HA -0.306 4.250 4.550 0.010 0.000 0.284 134 Y C 1.939 177.606 175.900 -0.388 0.000 1.166 134 Y CA 2.084 60.017 58.100 -0.278 0.000 1.163 134 Y CB -0.987 37.358 38.460 -0.192 0.000 0.974 134 Y HN 0.191 nan 8.280 nan 0.000 0.511 135 F N -0.764 119.085 119.950 -0.169 0.000 2.325 135 F HA -0.110 4.423 4.527 0.010 0.000 0.299 135 F C 2.636 178.318 175.800 -0.196 0.000 1.090 135 F CA 1.414 59.284 58.000 -0.216 0.000 1.392 135 F CB -0.319 38.605 39.000 -0.126 0.000 1.053 135 F HN 0.192 nan 8.300 nan 0.000 0.521 136 S N -1.799 113.893 115.700 -0.013 0.000 2.539 136 S HA 0.348 4.824 4.470 0.010 0.000 0.226 136 S C 1.800 176.339 174.600 -0.102 0.000 1.054 136 S CA 0.428 58.635 58.200 0.012 0.000 0.910 136 S CB 0.339 63.654 63.200 0.193 0.000 0.818 136 S HN 0.431 nan 8.310 nan 0.000 0.490 137 G N 1.751 110.355 108.800 -0.328 0.000 2.166 137 G HA2 -0.253 3.713 3.960 0.010 0.000 0.260 137 G HA3 -0.253 3.713 3.960 0.010 0.000 0.260 137 G C -0.238 174.636 174.900 -0.045 0.000 0.986 137 G CA 0.383 45.242 45.100 -0.402 0.000 0.683 137 G HN 0.643 nan 8.290 nan 0.000 0.527 138 D N 0.732 121.196 120.400 0.108 0.000 2.352 138 D HA 0.306 4.952 4.640 0.010 0.000 0.245 138 D C 1.636 178.093 176.300 0.262 0.000 1.224 138 D CA -0.445 53.634 54.000 0.131 0.000 0.879 138 D CB 0.456 41.254 40.800 -0.003 0.000 1.057 138 D HN 0.234 nan 8.370 nan 0.000 0.491 139 E N 3.372 123.706 120.200 0.224 0.000 2.187 139 E HA -0.264 4.092 4.350 0.010 0.000 0.199 139 E C 1.771 178.399 176.600 0.047 0.000 1.004 139 E CA 1.026 57.518 56.400 0.154 0.000 0.813 139 E CB -0.025 29.725 29.700 0.083 0.000 0.736 139 E HN 0.716 nan 8.360 nan 0.000 0.468 140 K N -0.031 120.324 120.400 -0.075 0.000 2.152 140 K HA -0.189 4.137 4.320 0.010 0.000 0.206 140 K C 1.857 178.429 176.600 -0.048 0.000 1.048 140 K CA 1.422 57.633 56.287 -0.126 0.000 0.933 140 K CB -0.471 31.881 32.500 -0.246 0.000 0.721 140 K HN 0.085 nan 8.250 nan 0.000 0.447 141 Y N 1.498 121.887 120.300 0.148 0.000 2.163 141 Y HA 0.000 4.556 4.550 0.010 0.000 0.288 141 Y C 2.907 178.881 175.900 0.124 0.000 1.136 141 Y CA 0.688 58.883 58.100 0.158 0.000 1.147 141 Y CB -0.895 37.693 38.460 0.213 0.000 0.987 141 Y HN 0.209 nan 8.280 nan 0.000 0.509 142 A N -0.277 122.663 122.820 0.201 0.000 1.933 142 A HA -0.254 4.072 4.320 0.010 0.000 0.218 142 A C 2.184 179.812 177.584 0.073 0.000 1.175 142 A CA 1.873 53.916 52.037 0.009 0.000 0.628 142 A CB -0.720 18.076 19.000 -0.341 0.000 0.814 142 A HN 0.408 nan 8.150 nan 0.000 0.444 143 Q N 0.116 119.955 119.800 0.065 0.000 2.050 143 Q HA -0.186 4.160 4.340 0.010 0.000 0.202 143 Q C 2.003 178.060 176.000 0.094 0.000 0.980 143 Q CA 2.377 58.214 55.803 0.057 0.000 0.840 143 Q CB -0.283 28.473 28.738 0.030 0.000 0.898 143 Q HN 0.498 nan 8.270 nan 0.000 0.424 144 K N -0.175 120.308 120.400 0.138 0.000 2.097 144 K HA -0.001 4.325 4.320 0.010 0.000 0.206 144 K C 1.788 178.575 176.600 0.312 0.000 1.049 144 K CA 1.424 57.827 56.287 0.194 0.000 0.933 144 K CB -0.722 31.926 32.500 0.246 0.000 0.717 144 K HN 0.265 nan 8.250 nan 0.000 0.442 145 A N 0.051 123.040 122.820 0.282 0.000 1.883 145 A HA -0.130 4.196 4.320 0.010 0.000 0.217 145 A C 2.317 180.058 177.584 0.261 0.000 1.186 145 A CA 1.949 54.152 52.037 0.277 0.000 0.624 145 A CB -0.892 18.220 19.000 0.186 0.000 0.822 145 A HN 0.124 nan 8.150 nan 0.000 0.444 146 V N 0.755 120.780 119.914 0.184 0.000 2.490 146 V HA -0.244 3.882 4.120 0.010 0.000 0.250 146 V C 2.093 178.239 176.094 0.087 0.000 1.061 146 V CA 2.261 64.619 62.300 0.097 0.000 1.064 146 V CB -0.839 30.993 31.823 0.015 0.000 0.670 146 V HN 0.519 nan 8.190 nan 0.000 0.461 147 D N -0.302 120.151 120.400 0.089 0.000 2.117 147 D HA -0.157 4.489 4.640 0.010 0.000 0.197 147 D C 2.004 178.329 176.300 0.041 0.000 0.987 147 D CA 1.310 55.322 54.000 0.021 0.000 0.829 147 D CB -0.337 40.431 40.800 -0.053 0.000 0.961 147 D HN 0.426 nan 8.370 nan 0.000 0.460 148 F N 0.835 120.826 119.950 0.067 0.000 2.095 148 F HA -0.104 4.429 4.527 0.010 0.000 0.298 148 F C 2.455 178.331 175.800 0.128 0.000 1.104 148 F CA 0.854 58.905 58.000 0.085 0.000 1.232 148 F CB -0.394 38.643 39.000 0.062 0.000 0.987 148 F HN -0.071 nan 8.300 nan 0.000 0.475 149 L N -0.682 120.734 121.223 0.322 0.000 2.056 149 L HA -0.213 4.133 4.340 0.010 0.000 0.207 149 L C 2.291 179.314 176.870 0.254 0.000 1.078 149 L CA 0.895 55.928 54.840 0.322 0.000 0.749 149 L CB -0.703 41.464 42.059 0.181 0.000 0.901 149 L HN 0.120 nan 8.230 nan 0.000 0.433 150 N N 0.032 118.809 118.700 0.128 0.000 2.043 150 N HA -0.167 4.579 4.740 0.010 0.000 0.193 150 N C 1.877 177.429 175.510 0.070 0.000 1.037 150 N CA 1.403 54.496 53.050 0.071 0.000 0.851 150 N CB -0.440 38.059 38.487 0.020 0.000 1.027 150 N HN 0.083 nan 8.380 nan 0.000 0.422 151 V N 0.440 120.396 119.914 0.069 0.000 2.343 151 V HA -0.198 3.928 4.120 0.010 0.000 0.247 151 V C 2.104 178.207 176.094 0.015 0.000 1.051 151 V CA 1.286 63.606 62.300 0.034 0.000 1.036 151 V CB -0.408 31.424 31.823 0.016 0.000 0.654 151 V HN 0.496 nan 8.190 nan 0.000 0.451 152 W N -0.534 120.697 121.300 -0.116 0.000 2.443 152 W HA -0.073 4.593 4.660 0.010 0.000 0.296 152 W C 2.049 178.277 176.519 -0.485 0.000 1.202 152 W CA 1.406 58.545 57.345 -0.344 0.000 1.312 152 W CB -0.058 29.071 29.460 -0.552 0.000 1.120 152 W HN 0.335 nan 8.180 nan 0.000 0.536 153 F N -0.982 118.930 119.950 -0.064 0.000 2.637 153 F HA 0.159 4.692 4.527 0.010 0.000 0.284 153 F C 2.037 177.776 175.800 -0.102 0.000 1.105 153 F CA 0.642 58.486 58.000 -0.259 0.000 1.356 153 F CB -0.502 38.212 39.000 -0.477 0.000 1.096 153 F HN -0.317 nan 8.300 nan 0.000 0.616 154 L N -1.538 119.755 121.223 0.117 0.000 2.653 154 L HA 0.210 4.556 4.340 0.010 0.000 0.230 154 L C -0.331 176.564 176.870 0.042 0.000 1.055 154 L CA -0.026 54.866 54.840 0.087 0.000 0.880 154 L CB 0.002 42.096 42.059 0.058 0.000 1.195 154 L HN -0.245 nan 8.230 nan 0.000 0.492 155 D N 1.617 122.031 120.400 0.023 0.000 2.371 155 D HA 0.151 4.797 4.640 0.010 0.000 0.256 155 D C 1.049 177.350 176.300 0.002 0.000 1.193 155 D CA 0.395 54.398 54.000 0.006 0.000 0.881 155 D CB 1.931 42.730 40.800 -0.001 0.000 1.143 155 D HN 0.095 nan 8.370 nan 0.000 0.473 156 A N 4.156 126.968 122.820 -0.013 0.000 1.997 156 A HA -0.286 4.040 4.320 0.010 0.000 0.221 156 A C 1.910 179.494 177.584 -0.001 0.000 1.172 156 A CA 1.505 53.514 52.037 -0.046 0.000 0.645 156 A CB -0.262 18.709 19.000 -0.048 0.000 0.813 156 A HN 0.528 nan 8.150 nan 0.000 0.454 157 K N -1.271 119.151 120.400 0.038 0.000 2.097 157 K HA -0.099 4.227 4.320 0.010 0.000 0.206 157 K C 1.573 178.260 176.600 0.145 0.000 1.049 157 K CA 1.739 58.071 56.287 0.075 0.000 0.933 157 K CB -0.119 32.392 32.500 0.018 0.000 0.717 157 K HN 0.746 nan 8.250 nan 0.000 0.442 158 T N -1.961 112.654 114.554 0.101 0.000 3.087 158 T HA 0.111 4.467 4.350 0.010 0.000 0.283 158 T C 0.342 175.003 174.700 -0.065 0.000 0.956 158 T CA -0.700 61.386 62.100 -0.024 0.000 0.894 158 T CB 0.104 68.916 68.868 -0.093 0.000 1.160 158 T HN 0.109 nan 8.240 nan 0.000 0.532 162 P HA 0.134 nan 4.420 nan 0.000 0.226 162 P C -1.104 175.750 177.300 -0.745 0.000 1.783 162 P CA 0.527 62.947 63.100 -1.134 0.000 0.980 162 P CB -0.843 30.004 31.700 -1.422 0.000 1.967 163 H N -1.070 117.562 119.070 -0.730 0.000 3.024 163 H HA 0.496 5.058 4.556 0.010 0.000 0.324 163 H C -1.399 173.373 175.328 -0.926 0.000 1.347 163 H CA -1.000 54.249 56.048 -1.331 0.000 1.182 163 H CB 0.146 28.946 29.762 -1.603 0.000 1.889 163 H HN -0.170 nan 8.280 nan 0.000 0.528 164 L N 2.275 122.799 121.223 -1.166 0.000 3.096 164 L HA 0.306 4.652 4.340 0.010 0.000 0.272 164 L C 1.177 178.141 176.870 0.156 0.000 1.311 164 L CA 0.034 54.736 54.840 -0.229 0.000 0.943 164 L CB 0.578 42.640 42.059 0.005 0.000 1.348 164 L HN 0.941 nan 8.230 nan 0.000 0.562 165 T N -1.099 113.617 114.554 0.270 0.000 2.759 165 T HA -0.181 4.175 4.350 0.010 0.000 0.269 165 T C 0.831 175.367 174.700 -0.273 0.000 1.042 165 T CA 1.879 64.042 62.100 0.105 0.000 1.140 165 T CB -0.243 68.556 68.868 -0.116 0.000 0.864 165 T HN 0.286 nan 8.240 nan 0.000 0.455 166 Y N 0.824 121.254 120.300 0.215 0.000 2.658 166 Y HA 0.468 5.024 4.550 0.010 0.000 0.276 166 Y C 1.388 177.352 175.900 0.108 0.000 1.167 166 Y CA -1.298 56.872 58.100 0.116 0.000 1.230 166 Y CB -0.087 38.407 38.460 0.058 0.000 1.144 166 Y HN 0.086 nan 8.280 nan 0.000 0.529 167 G N 0.210 109.176 108.800 0.276 0.000 2.365 167 G HA2 0.181 4.147 3.960 0.010 0.000 0.249 167 G HA3 0.181 4.147 3.960 0.010 0.000 0.249 167 G C 0.102 175.107 174.900 0.176 0.000 1.288 167 G CA -0.221 45.067 45.100 0.314 0.000 0.887 167 G HN 0.518 nan 8.290 nan 0.000 0.524 168 Q N 0.184 120.065 119.800 0.135 0.000 2.439 168 Q HA -0.211 4.135 4.340 0.010 0.000 0.325 168 Q C 1.072 177.066 176.000 -0.011 0.000 1.372 168 Q CA 0.679 56.519 55.803 0.061 0.000 0.909 168 Q CB -1.868 26.921 28.738 0.085 0.000 1.167 168 Q HN 1.015 nan 8.270 nan 0.000 0.418 169 T N -2.057 112.493 114.554 -0.006 0.000 2.856 169 T HA 0.430 4.786 4.350 0.010 0.000 0.329 169 T C 0.424 175.040 174.700 -0.139 0.000 1.094 169 T CA -0.131 61.938 62.100 -0.052 0.000 1.112 169 T CB 0.894 69.758 68.868 -0.007 0.000 1.009 169 T HN 0.326 nan 8.240 nan 0.000 0.550 170 I N 2.142 122.584 120.570 -0.213 0.000 2.548 170 I HA 0.336 4.512 4.170 0.010 0.000 0.287 170 I C -2.607 173.324 176.117 -0.311 0.000 1.103 170 I CA -2.842 58.280 61.300 -0.297 0.000 1.049 170 I CB 2.541 40.217 38.000 -0.541 0.000 1.232 170 I HN 0.449 nan 8.210 nan 0.000 0.429 171 P HA 0.087 nan 4.420 nan 0.000 0.264 171 P C 0.889 177.994 177.300 -0.325 0.000 1.193 171 P CA 0.807 63.594 63.100 -0.522 0.000 0.763 171 P CB 0.588 31.649 31.700 -1.065 0.000 0.810 172 G N 1.951 110.646 108.800 -0.175 0.000 2.184 172 G HA2 -0.260 3.706 3.960 0.010 0.000 0.264 172 G HA3 -0.260 3.706 3.960 0.010 0.000 0.264 172 G C 0.053 174.918 174.900 -0.060 0.000 0.975 172 G CA 0.136 45.193 45.100 -0.071 0.000 0.642 172 G HN 0.556 nan 8.290 nan 0.000 0.536 173 K N -0.623 119.708 120.400 -0.115 0.000 2.400 173 K HA 0.556 4.882 4.320 0.010 0.000 0.246 173 K C 0.443 176.969 176.600 -0.122 0.000 0.995 173 K CA -0.734 55.479 56.287 -0.123 0.000 0.840 173 K CB 1.025 33.395 32.500 -0.217 0.000 1.293 173 K HN -0.003 nan 8.250 nan 0.000 0.445 174 N N 1.536 120.177 118.700 -0.099 0.000 2.714 174 N HA -0.195 4.551 4.740 0.010 0.000 0.250 174 N C -1.125 174.358 175.510 -0.046 0.000 1.117 174 N CA 1.164 54.167 53.050 -0.079 0.000 0.719 174 N CB -1.146 37.275 38.487 -0.108 0.000 1.081 174 N HN 0.797 nan 8.380 nan 0.000 0.557 175 K N -1.214 119.165 120.400 -0.035 0.000 3.071 175 K HA -0.174 4.152 4.320 0.010 0.000 0.262 175 K C 0.889 177.494 176.600 0.008 0.000 0.977 175 K CA 0.969 57.248 56.287 -0.013 0.000 0.721 175 K CB -1.652 30.845 32.500 -0.006 0.000 1.293 175 K HN 0.928 nan 8.250 nan 0.000 0.475 179 R N -1.880 118.629 120.500 0.014 0.000 2.752 179 R HA 0.657 5.003 4.340 0.010 0.000 0.271 179 R C 1.027 177.355 176.300 0.046 0.000 1.026 179 R CA -0.306 55.793 56.100 -0.001 0.000 0.901 179 R CB 1.044 31.317 30.300 -0.044 0.000 1.243 179 R HN 1.086 nan 8.270 nan 0.000 0.463 180 G N 0.468 109.275 108.800 0.011 0.000 2.442 180 G HA2 -0.276 3.690 3.960 0.010 0.000 0.219 180 G HA3 -0.276 3.690 3.960 0.010 0.000 0.219 180 G C 1.370 176.305 174.900 0.059 0.000 1.141 180 G CA 0.959 46.083 45.100 0.040 0.000 0.763 180 G HN 0.728 nan 8.290 nan 0.000 0.554 181 A N 0.782 123.564 122.820 -0.062 0.000 1.997 181 A HA 0.196 4.522 4.320 0.010 0.000 0.221 181 A C 1.944 179.631 177.584 0.172 0.000 1.172 181 A CA 1.605 53.557 52.037 -0.142 0.000 0.645 181 A CB -1.003 17.889 19.000 -0.181 0.000 0.813 181 A HN 0.714 nan 8.150 nan 0.000 0.454 185 D N 1.560 122.066 120.400 0.176 0.000 2.182 185 D HA -0.028 4.618 4.640 0.010 0.000 0.201 185 D C 1.809 178.059 176.300 -0.082 0.000 0.986 185 D CA 2.249 56.303 54.000 0.090 0.000 0.847 185 D CB -0.109 40.768 40.800 0.129 0.000 0.942 185 D HN 0.668 nan 8.370 nan 0.000 0.467 186 I N -2.991 117.467 120.570 -0.185 0.000 3.914 186 I HA 0.195 4.371 4.170 0.010 0.000 0.333 186 I C 1.462 177.415 176.117 -0.274 0.000 1.449 186 I CA -0.516 60.430 61.300 -0.589 0.000 1.135 186 I CB -0.198 37.260 38.000 -0.903 0.000 1.073 186 I HN -0.219 nan 8.210 nan 0.000 0.401 187 Y N 2.863 123.099 120.300 -0.106 0.000 2.193 187 Y HA -0.320 4.236 4.550 0.010 0.000 0.285 187 Y C 2.731 178.633 175.900 0.003 0.000 1.166 187 Y CA 2.117 60.189 58.100 -0.048 0.000 1.181 187 Y CB -0.059 38.334 38.460 -0.111 0.000 0.976 187 Y HN 0.518 nan 8.280 nan 0.000 0.520 188 S N -0.731 115.036 115.700 0.112 0.000 2.537 188 S HA -0.167 4.309 4.470 0.010 0.000 0.240 188 S C 1.681 176.393 174.600 0.188 0.000 0.981 188 S CA 0.700 58.975 58.200 0.125 0.000 0.948 188 S CB -1.080 62.198 63.200 0.129 0.000 0.759 188 S HN 0.345 nan 8.310 nan 0.000 0.531 189 F N 3.462 123.418 119.950 0.010 0.000 2.293 189 F HA -0.007 4.526 4.527 0.010 0.000 0.300 189 F C 2.869 178.634 175.800 -0.059 0.000 1.086 189 F CA 0.569 58.582 58.000 0.022 0.000 1.375 189 F CB -1.781 37.316 39.000 0.161 0.000 1.045 189 F HN 0.472 nan 8.300 nan 0.000 0.516 190 T N -1.977 112.626 114.554 0.082 0.000 2.684 190 T HA -0.223 4.133 4.350 0.010 0.000 0.267 190 T C 1.147 175.699 174.700 -0.247 0.000 1.036 190 T CA 0.915 62.924 62.100 -0.152 0.000 1.148 190 T CB -0.445 68.138 68.868 -0.476 0.000 0.863 190 T HN 0.349 nan 8.240 nan 0.000 0.436 194 D N 2.588 122.737 120.400 -0.418 0.000 2.117 194 D HA 0.073 4.719 4.640 0.010 0.000 0.198 194 D C 1.347 177.494 176.300 -0.256 0.000 0.982 194 D CA 1.307 55.086 54.000 -0.369 0.000 0.828 194 D CB -0.135 40.309 40.800 -0.593 0.000 0.967 194 D HN 0.365 nan 8.370 nan 0.000 0.464 201 N N 1.023 119.760 118.700 0.062 0.000 2.398 201 N HA -0.023 4.723 4.740 0.010 0.000 0.188 201 N C 0.325 175.909 175.510 0.122 0.000 1.122 201 N CA 0.514 53.628 53.050 0.106 0.000 0.866 201 N CB 0.104 38.663 38.487 0.119 0.000 0.970 201 N HN 0.062 nan 8.380 nan 0.000 0.462 202 S N -0.377 115.338 115.700 0.025 0.000 2.580 202 S HA 0.168 4.644 4.470 0.010 0.000 0.266 202 S C 1.050 175.659 174.600 0.014 0.000 1.354 202 S CA -0.448 57.698 58.200 -0.090 0.000 1.008 202 S CB 1.105 63.956 63.200 -0.582 0.000 0.898 202 S HN -0.037 nan 8.310 nan 0.000 0.555 203 K N 1.649 122.060 120.400 0.018 0.000 2.062 203 K HA 0.220 4.546 4.320 0.010 0.000 0.205 203 K C 2.433 179.045 176.600 0.020 0.000 1.051 203 K CA 1.601 57.906 56.287 0.030 0.000 0.941 203 K CB -1.383 31.135 32.500 0.030 0.000 0.719 203 K HN 0.756 nan 8.250 nan 0.000 0.440 204 A N 0.137 122.961 122.820 0.005 0.000 1.940 204 A HA -0.124 4.202 4.320 0.010 0.000 0.219 204 A C 0.923 178.515 177.584 0.013 0.000 1.176 204 A CA 0.754 52.794 52.037 0.005 0.000 0.631 204 A CB -0.630 18.375 19.000 0.007 0.000 0.814 204 A HN 0.267 nan 8.150 nan 0.000 0.446 205 F N 2.775 122.674 119.950 -0.085 0.000 2.619 205 F HA 0.232 4.765 4.527 0.010 0.000 0.350 205 F C 1.218 176.996 175.800 -0.037 0.000 1.259 205 F CA 0.094 58.056 58.000 -0.063 0.000 1.204 205 F CB -0.204 38.742 39.000 -0.089 0.000 1.556 205 F HN 0.215 nan 8.300 nan 0.000 0.650 206 T N 2.080 116.579 114.554 -0.092 0.000 2.816 206 T HA 0.262 4.619 4.350 0.010 0.000 0.282 206 T C -1.648 173.025 174.700 -0.046 0.000 0.993 206 T CA -1.643 60.431 62.100 -0.043 0.000 0.994 206 T CB 1.220 70.049 68.868 -0.065 0.000 1.025 206 T HN 0.160 nan 8.240 nan 0.000 0.529 207 P HA -0.057 nan 4.420 nan 0.000 0.216 207 P C 1.520 178.795 177.300 -0.041 0.000 1.150 207 P CA 1.082 64.178 63.100 -0.006 0.000 0.837 207 P CB 0.059 31.761 31.700 0.002 0.000 0.786 208 K N -0.141 120.223 120.400 -0.059 0.000 2.026 208 K HA -0.113 4.213 4.320 0.010 0.000 0.208 208 K C 1.801 178.338 176.600 -0.105 0.000 1.048 208 K CA 1.443 57.691 56.287 -0.065 0.000 0.929 208 K CB -0.681 31.784 32.500 -0.057 0.000 0.713 208 K HN -0.126 nan 8.250 nan 0.000 0.439 209 V N 1.706 121.504 119.914 -0.194 0.000 2.343 209 V HA -0.230 3.896 4.120 0.010 0.000 0.247 209 V C 2.471 178.366 176.094 -0.331 0.000 1.051 209 V CA 2.087 64.192 62.300 -0.325 0.000 1.036 209 V CB -0.485 31.002 31.823 -0.559 0.000 0.654 209 V HN 0.434 nan 8.190 nan 0.000 0.451 210 K N 0.320 120.560 120.400 -0.267 0.000 2.057 210 K HA -0.231 4.095 4.320 0.010 0.000 0.207 210 K C 2.314 178.919 176.600 0.008 0.000 1.049 210 K CA 1.713 58.001 56.287 0.002 0.000 0.931 210 K CB -0.162 32.445 32.500 0.179 0.000 0.714 210 K HN 0.348 nan 8.250 nan 0.000 0.440 211 K N 0.291 120.677 120.400 -0.023 0.000 2.057 211 K HA -0.065 4.261 4.320 0.010 0.000 0.207 211 K C 0.990 177.597 176.600 0.013 0.000 1.049 211 K CA 1.076 57.356 56.287 -0.011 0.000 0.931 211 K CB -0.397 32.094 32.500 -0.014 0.000 0.714 211 K HN 0.276 nan 8.250 nan 0.000 0.440 215 E N 1.081 121.367 120.200 0.143 0.000 2.072 215 E HA -0.141 4.215 4.350 0.010 0.000 0.191 215 E C 1.351 178.050 176.600 0.164 0.000 0.985 215 E CA 1.622 58.095 56.400 0.122 0.000 0.801 215 E CB -0.094 29.660 29.700 0.091 0.000 0.750 215 E HN 0.369 nan 8.360 nan 0.000 0.452 216 W N -0.437 120.881 121.300 0.031 0.000 2.355 216 W HA -0.145 4.521 4.660 0.010 0.000 0.309 216 W C 1.755 178.220 176.519 -0.091 0.000 1.206 216 W CA 1.723 59.042 57.345 -0.044 0.000 1.284 216 W CB -0.475 28.917 29.460 -0.113 0.000 1.145 216 W HN 0.073 nan 8.180 nan 0.000 0.502 217 F N 0.222 120.405 119.950 0.389 0.000 2.234 217 F HA -0.193 4.340 4.527 0.011 0.000 0.299 217 F C 2.508 178.374 175.800 0.109 0.000 1.087 217 F CA 1.952 60.105 58.000 0.254 0.000 1.340 217 F CB -1.099 38.096 39.000 0.324 0.000 1.031 217 F HN -0.279 nan 8.300 nan 0.000 0.500 218 T N -0.555 114.141 114.554 0.238 0.000 2.684 218 T HA -0.241 4.115 4.350 0.010 0.000 0.267 218 T C 1.920 176.660 174.700 0.066 0.000 1.036 218 T CA 1.560 63.740 62.100 0.133 0.000 1.148 218 T CB -0.327 68.593 68.868 0.088 0.000 0.863 218 T HN 0.335 nan 8.240 nan 0.000 0.436 219 Q N 0.066 119.854 119.800 -0.021 0.000 2.119 219 Q HA -0.013 4.333 4.340 0.010 0.000 0.201 219 Q C 2.386 178.328 176.000 -0.098 0.000 0.972 219 Q CA 0.903 56.658 55.803 -0.079 0.000 0.847 219 Q CB -0.340 28.291 28.738 -0.179 0.000 0.903 219 Q HN 0.346 nan 8.270 nan 0.000 0.433 220 L N 0.234 121.305 121.223 -0.252 0.000 2.017 220 L HA -0.164 4.183 4.340 0.010 0.000 0.208 220 L C 2.108 179.083 176.870 0.175 0.000 1.073 220 L CA 1.429 56.170 54.840 -0.166 0.000 0.745 220 L CB -0.385 41.434 42.059 -0.400 0.000 0.894 220 L HN -0.035 nan 8.230 nan 0.000 0.432 221 V N -0.224 119.804 119.914 0.190 0.000 2.407 221 V HA -0.266 3.860 4.120 0.010 0.000 0.248 221 V C 2.468 178.665 176.094 0.170 0.000 1.055 221 V CA 1.996 64.429 62.300 0.222 0.000 1.049 221 V CB -0.726 31.229 31.823 0.220 0.000 0.662 221 V HN 0.513 nan 8.190 nan 0.000 0.455 222 E N -1.189 119.095 120.200 0.139 0.000 2.110 222 E HA -0.200 4.156 4.350 0.010 0.000 0.193 222 E C 1.124 177.805 176.600 0.134 0.000 0.988 222 E CA 0.954 57.419 56.400 0.109 0.000 0.804 222 E CB -0.045 29.705 29.700 0.083 0.000 0.745 222 E HN 0.704 nan 8.360 nan 0.000 0.458 226 T N -2.890 111.577 114.554 -0.144 0.000 2.954 226 T HA 0.191 4.547 4.350 0.010 0.000 0.252 226 T C 0.948 175.492 174.700 -0.259 0.000 0.983 226 T CA 0.374 62.382 62.100 -0.154 0.000 0.941 226 T CB 0.651 69.464 68.868 -0.092 0.000 1.141 226 T HN 0.017 nan 8.240 nan 0.000 0.500 227 S N 3.147 118.546 115.700 -0.502 0.000 2.549 227 S HA 0.258 4.734 4.470 0.010 0.000 0.283 227 S C -1.404 172.966 174.600 -0.384 0.000 1.320 227 S CA -1.232 56.614 58.200 -0.590 0.000 1.058 227 S CB 0.962 63.347 63.200 -1.358 0.000 0.882 227 S HN 0.123 nan 8.310 nan 0.000 0.498 228 P HA -0.043 nan 4.420 nan 0.000 0.220 228 P C 1.383 178.587 177.300 -0.159 0.000 1.148 228 P CA 0.571 63.572 63.100 -0.165 0.000 0.803 228 P CB -0.033 31.602 31.700 -0.108 0.000 0.782 229 V N 0.695 120.513 119.914 -0.161 0.000 2.283 229 V HA -0.163 3.963 4.120 0.010 0.000 0.243 229 V C 2.645 178.672 176.094 -0.112 0.000 1.039 229 V CA 2.118 64.375 62.300 -0.071 0.000 1.016 229 V CB -1.743 30.132 31.823 0.087 0.000 0.650 229 V HN 0.083 nan 8.190 nan 0.000 0.449 230 A N 0.178 122.804 122.820 -0.323 0.000 1.978 230 A HA -0.137 4.189 4.320 0.010 0.000 0.220 230 A C 2.402 179.842 177.584 -0.240 0.000 1.170 230 A CA 2.065 53.948 52.037 -0.257 0.000 0.636 230 A CB -0.774 17.909 19.000 -0.529 0.000 0.810 230 A HN 0.585 nan 8.150 nan 0.000 0.448 231 A N -0.375 122.288 122.820 -0.261 0.000 1.940 231 A HA -0.213 4.113 4.320 0.010 0.000 0.219 231 A C 1.988 179.444 177.584 -0.214 0.000 1.176 231 A CA 1.852 53.747 52.037 -0.236 0.000 0.631 231 A CB -0.522 18.370 19.000 -0.180 0.000 0.814 231 A HN 0.691 nan 8.150 nan 0.000 0.446 232 E N -0.615 119.489 120.200 -0.159 0.000 2.077 232 E HA -0.263 4.093 4.350 0.010 0.000 0.193 232 E C 1.972 178.493 176.600 -0.132 0.000 0.989 232 E CA 1.509 57.837 56.400 -0.121 0.000 0.800 232 E CB -0.081 29.569 29.700 -0.083 0.000 0.746 232 E HN 0.655 nan 8.360 nan 0.000 0.452 233 E N 0.335 120.452 120.200 -0.139 0.000 2.072 233 E HA -0.201 4.155 4.350 0.010 0.000 0.190 233 E C 2.032 178.447 176.600 -0.308 0.000 0.982 233 E CA 1.020 57.356 56.400 -0.107 0.000 0.803 233 E CB -0.100 29.653 29.700 0.089 0.000 0.755 233 E HN 0.155 nan 8.360 nan 0.000 0.453 234 Q N 0.726 120.108 119.800 -0.697 0.000 2.096 234 Q HA -0.179 4.167 4.340 0.010 0.000 0.204 234 Q C 1.749 177.562 176.000 -0.313 0.000 0.982 234 Q CA 1.599 56.902 55.803 -0.832 0.000 0.850 234 Q CB -0.053 28.184 28.738 -0.835 0.000 0.901 234 Q HN 0.286 nan 8.270 nan 0.000 0.422 235 R N -0.134 120.237 120.500 -0.216 0.000 2.299 235 R HA 0.217 4.563 4.340 0.010 0.000 0.197 235 R C 0.765 177.024 176.300 -0.070 0.000 0.971 235 R CA 0.245 56.275 56.100 -0.117 0.000 1.030 235 R CB -0.027 30.214 30.300 -0.099 0.000 0.932 235 R HN 0.098 nan 8.270 nan 0.000 0.477 236 A N 1.747 124.534 122.820 -0.056 0.000 2.531 236 A HA -0.037 4.290 4.320 0.010 0.000 0.236 236 A C 0.624 178.222 177.584 0.023 0.000 1.062 236 A CA 0.324 52.364 52.037 0.005 0.000 0.760 236 A CB 0.344 19.382 19.000 0.063 0.000 0.995 236 A HN 0.239 nan 8.150 nan 0.000 0.501 237 K N 0.918 121.334 120.400 0.027 0.000 2.393 237 K HA -0.011 4.315 4.320 0.010 0.000 0.193 237 K C 0.514 177.132 176.600 0.029 0.000 1.026 237 K CA 0.488 56.784 56.287 0.014 0.000 1.064 237 K CB 0.054 32.556 32.500 0.004 0.000 0.833 237 K HN 0.905 nan 8.250 nan 0.000 0.521 238 N N 0.376 119.119 118.700 0.071 0.000 3.040 238 N HA -0.069 4.677 4.740 0.010 0.000 0.339 238 N C 0.634 176.219 175.510 0.125 0.000 1.387 238 N CA -0.211 52.888 53.050 0.082 0.000 0.745 238 N CB -0.637 37.899 38.487 0.081 0.000 1.237 238 N HN -0.128 nan 8.380 nan 0.000 0.565 239 N N -1.160 117.629 118.700 0.148 0.000 2.258 239 N HA -0.246 4.501 4.740 0.010 0.000 0.187 239 N C 1.223 176.840 175.510 0.178 0.000 1.012 239 N CA 1.455 54.612 53.050 0.178 0.000 0.870 239 N CB -0.530 38.138 38.487 0.303 0.000 0.977 239 N HN 0.446 nan 8.380 nan 0.000 0.434 240 H N -0.409 118.786 119.070 0.209 0.000 2.321 240 H HA 0.008 4.570 4.556 0.010 0.000 0.300 240 H C 2.211 177.654 175.328 0.191 0.000 1.087 240 H CA 1.700 57.873 56.048 0.209 0.000 1.319 240 H CB -0.605 29.262 29.762 0.175 0.000 1.379 240 H HN 0.528 nan 8.280 nan 0.000 0.501 241 G N 0.884 109.839 108.800 0.258 0.000 2.421 241 G HA2 -0.216 3.750 3.960 0.010 0.000 0.216 241 G HA3 -0.216 3.750 3.960 0.010 0.000 0.216 241 G C 1.942 176.971 174.900 0.214 0.000 1.171 241 G CA 0.631 45.835 45.100 0.173 0.000 0.775 241 G HN 0.323 nan 8.290 nan 0.000 0.543 242 L N 0.709 122.033 121.223 0.167 0.000 2.017 242 L HA 0.008 4.354 4.340 0.010 0.000 0.208 242 L C 3.215 180.264 176.870 0.299 0.000 1.073 242 L CA 1.808 56.767 54.840 0.199 0.000 0.745 242 L CB -0.270 41.862 42.059 0.122 0.000 0.894 242 L HN 0.267 nan 8.230 nan 0.000 0.432 243 A N -1.125 121.826 122.820 0.218 0.000 1.933 243 A HA -0.314 4.013 4.320 0.010 0.000 0.218 243 A C 2.155 179.878 177.584 0.232 0.000 1.175 243 A CA 1.783 53.918 52.037 0.163 0.000 0.628 243 A CB -1.117 17.865 19.000 -0.030 0.000 0.814 243 A HN 0.669 nan 8.150 nan 0.000 0.444 244 Y N 1.082 121.474 120.300 0.154 0.000 2.165 244 Y HA -0.255 4.301 4.550 0.010 0.000 0.286 244 Y C 1.835 177.778 175.900 0.071 0.000 1.155 244 Y CA 2.203 60.378 58.100 0.124 0.000 1.164 244 Y CB -0.173 38.362 38.460 0.126 0.000 0.978 244 Y HN 0.352 nan 8.280 nan 0.000 0.513 245 D N -0.659 119.903 120.400 0.270 0.000 2.144 245 D HA -0.160 4.486 4.640 0.010 0.000 0.200 245 D C 2.392 178.658 176.300 -0.057 0.000 0.978 245 D CA 1.547 55.648 54.000 0.167 0.000 0.833 245 D CB -0.399 40.630 40.800 0.382 0.000 0.961 245 D HN 0.306 nan 8.370 nan 0.000 0.470 246 V N 0.963 120.849 119.914 -0.047 0.000 2.343 246 V HA -0.260 3.866 4.120 0.010 0.000 0.247 246 V C 2.447 178.297 176.094 -0.407 0.000 1.051 246 V CA 1.596 63.774 62.300 -0.204 0.000 1.036 246 V CB -0.520 31.258 31.823 -0.074 0.000 0.654 246 V HN 0.237 nan 8.190 nan 0.000 0.451 247 Q N -0.755 118.754 119.800 -0.484 0.000 2.046 247 Q HA -0.202 4.144 4.340 0.010 0.000 0.200 247 Q C 2.341 177.730 176.000 -1.019 0.000 0.975 247 Q CA 1.668 56.911 55.803 -0.933 0.000 0.836 247 Q CB -0.366 28.012 28.738 -0.601 0.000 0.896 247 Q HN 0.511 nan 8.270 nan 0.000 0.428 248 L N 0.757 121.617 121.223 -0.604 0.000 2.042 248 L HA -0.205 4.141 4.340 0.010 0.000 0.210 248 L C 2.165 178.886 176.870 -0.249 0.000 1.076 248 L CA 1.992 56.611 54.840 -0.368 0.000 0.749 248 L CB -0.782 41.089 42.059 -0.314 0.000 0.893 248 L HN 0.164 nan 8.230 nan 0.000 0.432 249 T N -0.314 114.083 114.554 -0.262 0.000 2.674 249 T HA -0.163 4.193 4.350 0.010 0.000 0.265 249 T C 1.900 176.486 174.700 -0.191 0.000 1.039 249 T CA 1.434 63.422 62.100 -0.187 0.000 1.150 249 T CB -0.647 68.103 68.868 -0.196 0.000 0.864 249 T HN 0.520 nan 8.240 nan 0.000 0.427 250 A N 0.829 123.460 122.820 -0.315 0.000 1.902 250 A HA -0.096 4.230 4.320 0.010 0.000 0.217 250 A C 2.091 179.643 177.584 -0.055 0.000 1.181 250 A CA 1.464 53.354 52.037 -0.245 0.000 0.623 250 A CB -0.940 17.845 19.000 -0.357 0.000 0.818 250 A HN 0.553 nan 8.150 nan 0.000 0.443 251 Y N -0.345 119.920 120.300 -0.058 0.000 2.263 251 Y HA 0.117 4.673 4.550 0.011 0.000 0.292 251 Y C 2.884 178.831 175.900 0.079 0.000 1.130 251 Y CA -0.083 58.038 58.100 0.034 0.000 1.179 251 Y CB -1.353 37.239 38.460 0.219 0.000 0.998 251 Y HN 0.315 nan 8.280 nan 0.000 0.532 252 A N 0.390 123.300 122.820 0.150 0.000 1.902 252 A HA -0.140 4.186 4.320 0.010 0.000 0.217 252 A C 2.348 179.970 177.584 0.064 0.000 1.181 252 A CA 1.536 53.629 52.037 0.092 0.000 0.623 252 A CB -1.118 17.904 19.000 0.036 0.000 0.818 252 A HN 0.437 nan 8.150 nan 0.000 0.443 253 L N -2.325 118.923 121.223 0.040 0.000 2.027 253 L HA -0.183 4.163 4.340 0.010 0.000 0.206 253 L C 2.577 179.480 176.870 0.055 0.000 1.074 253 L CA 1.673 56.528 54.840 0.025 0.000 0.745 253 L CB -0.634 41.422 42.059 -0.004 0.000 0.898 253 L HN 0.553 nan 8.230 nan 0.000 0.433 254 Y N 1.226 121.489 120.300 -0.062 0.000 2.207 254 Y HA -0.286 4.270 4.550 0.010 0.000 0.287 254 Y C 2.669 178.549 175.900 -0.033 0.000 1.156 254 Y CA 1.880 59.925 58.100 -0.093 0.000 1.182 254 Y CB -0.422 37.908 38.460 -0.216 0.000 0.979 254 Y HN 0.290 nan 8.280 nan 0.000 0.521 255 T N -3.662 110.879 114.554 -0.022 0.000 3.086 255 T HA 0.363 4.720 4.350 0.010 0.000 0.250 255 T C 1.512 176.181 174.700 -0.051 0.000 1.074 255 T CA 0.407 62.471 62.100 -0.059 0.000 0.988 255 T CB -0.314 68.606 68.868 0.087 0.000 0.988 255 T HN 0.601 nan 8.240 nan 0.000 0.530 256 G N 1.787 110.559 108.800 -0.047 0.000 2.157 256 G HA2 -0.258 3.709 3.960 0.010 0.000 0.248 256 G HA3 -0.258 3.709 3.960 0.010 0.000 0.248 256 G C 0.111 175.006 174.900 -0.007 0.000 0.979 256 G CA -0.075 45.005 45.100 -0.034 0.000 0.650 256 G HN 0.644 nan 8.290 nan 0.000 0.529 257 N N 1.018 119.724 118.700 0.010 0.000 3.229 257 N HA 0.265 5.011 4.740 0.010 0.000 0.275 257 N C 1.603 177.120 175.510 0.012 0.000 1.225 257 N CA -0.123 52.938 53.050 0.017 0.000 1.119 257 N CB 0.092 38.599 38.487 0.034 0.000 1.392 257 N HN 0.543 nan 8.380 nan 0.000 0.520 258 Q N 0.007 119.810 119.800 0.005 0.000 2.170 258 Q HA -0.125 4.221 4.340 0.010 0.000 0.203 258 Q C 0.263 176.265 176.000 0.004 0.000 0.976 258 Q CA 1.172 56.975 55.803 0.001 0.000 0.858 258 Q CB 0.317 29.054 28.738 -0.001 0.000 0.907 258 Q HN 0.542 nan 8.270 nan 0.000 0.433 259 D N 0.754 121.158 120.400 0.008 0.000 2.117 259 D HA -0.145 4.501 4.640 0.010 0.000 0.197 259 D C 1.889 178.197 176.300 0.013 0.000 0.987 259 D CA 0.636 54.642 54.000 0.010 0.000 0.829 259 D CB -0.187 40.620 40.800 0.012 0.000 0.961 259 D HN 0.114 nan 8.370 nan 0.000 0.460 260 L N 0.874 122.107 121.223 0.016 0.000 2.046 260 L HA 0.031 4.377 4.340 0.010 0.000 0.208 260 L C 1.122 177.998 176.870 0.009 0.000 1.077 260 L CA 0.906 55.758 54.840 0.020 0.000 0.747 260 L CB -0.857 41.219 42.059 0.029 0.000 0.896 260 L HN -0.082 nan 8.230 nan 0.000 0.432 264 T N 2.235 116.806 114.554 0.029 0.000 2.821 264 T HA 0.010 4.366 4.350 0.010 0.000 0.267 264 T C 1.780 176.513 174.700 0.054 0.000 1.046 264 T CA 1.571 63.701 62.100 0.049 0.000 1.139 264 T CB -0.121 68.763 68.868 0.026 0.000 0.871 264 T HN 0.203 nan 8.240 nan 0.000 0.454 265 I N 0.989 121.557 120.570 -0.002 0.000 2.179 265 I HA -0.223 3.954 4.170 0.010 0.000 0.242 265 I C 2.803 178.945 176.117 0.042 0.000 1.088 265 I CA 1.429 62.713 61.300 -0.026 0.000 1.357 265 I CB -0.354 37.612 38.000 -0.057 0.000 1.051 265 I HN 0.279 nan 8.210 nan 0.000 0.409 266 Q N 0.255 120.078 119.800 0.038 0.000 2.167 266 Q HA -0.202 4.144 4.340 0.010 0.000 0.202 266 Q C 1.857 177.885 176.000 0.047 0.000 0.970 266 Q CA 1.257 57.084 55.803 0.041 0.000 0.855 266 Q CB 0.006 28.763 28.738 0.033 0.000 0.911 266 Q HN 0.527 nan 8.270 nan 0.000 0.438 267 E N -0.390 119.845 120.200 0.058 0.000 2.435 267 E HA -0.091 4.265 4.350 0.010 0.000 0.195 267 E C 1.271 177.896 176.600 0.041 0.000 1.029 267 E CA -0.012 56.413 56.400 0.043 0.000 0.865 267 E CB 0.058 29.786 29.700 0.046 0.000 0.833 267 E HN 0.256 nan 8.360 nan 0.000 0.510 268 F N 2.072 121.965 119.950 -0.094 0.000 2.134 268 F HA -0.063 4.469 4.527 0.009 0.000 0.299 268 F C -1.095 174.556 175.800 -0.248 0.000 1.097 268 F CA 0.967 58.893 58.000 -0.125 0.000 1.264 268 F CB -0.648 38.296 39.000 -0.092 0.000 1.001 268 F HN 0.010 nan 8.300 nan 0.000 0.479 269 P HA -0.189 nan 4.420 nan 0.000 0.215 269 P C 1.337 177.949 177.300 -1.148 0.000 1.157 269 P CA 1.862 64.466 63.100 -0.826 0.000 0.868 269 P CB 0.007 31.270 31.700 -0.730 0.000 0.788 270 E N -0.097 119.750 120.200 -0.589 0.000 2.072 270 E HA -0.154 4.202 4.350 0.010 0.000 0.190 270 E C 2.023 178.515 176.600 -0.180 0.000 0.982 270 E CA 1.313 57.573 56.400 -0.233 0.000 0.803 270 E CB -0.516 29.176 29.700 -0.014 0.000 0.755 270 E HN 0.001 nan 8.360 nan 0.000 0.453 271 K N -0.903 119.378 120.400 -0.199 0.000 2.155 271 K HA -0.071 4.255 4.320 0.010 0.000 0.203 271 K C 1.535 178.001 176.600 -0.223 0.000 1.052 271 K CA 0.922 57.120 56.287 -0.149 0.000 0.948 271 K CB 0.245 32.690 32.500 -0.092 0.000 0.728 271 K HN -0.050 nan 8.250 nan 0.000 0.448 272 R N -0.545 119.698 120.500 -0.429 0.000 2.342 272 R HA 0.172 4.518 4.340 0.010 0.000 0.179 272 R C 2.333 178.361 176.300 -0.452 0.000 0.989 272 R CA 0.235 56.035 56.100 -0.500 0.000 1.125 272 R CB -0.793 28.960 30.300 -0.910 0.000 1.211 272 R HN 0.105 nan 8.270 nan 0.000 0.568 273 L N 0.704 121.555 121.223 -0.619 0.000 1.994 273 L HA -0.100 4.247 4.340 0.010 0.000 0.208 273 L C 2.202 179.045 176.870 -0.046 0.000 1.071 273 L CA 1.469 56.099 54.840 -0.352 0.000 0.745 273 L CB -0.463 41.360 42.059 -0.393 0.000 0.892 273 L HN 0.003 nan 8.230 nan 0.000 0.431 274 F N 0.062 119.930 119.950 -0.137 0.000 2.407 274 F HA 0.002 4.534 4.527 0.009 0.000 0.299 274 F C 2.484 178.233 175.800 -0.085 0.000 1.097 274 F CA 0.409 58.355 58.000 -0.090 0.000 1.422 274 F CB -1.396 37.564 39.000 -0.067 0.000 1.067 274 F HN 0.008 nan 8.300 nan 0.000 0.539 275 A N -0.532 122.320 122.820 0.052 0.000 1.970 275 A HA -0.099 4.227 4.320 0.010 0.000 0.216 275 A C 2.040 179.616 177.584 -0.014 0.000 1.170 275 A CA 1.042 53.081 52.037 0.004 0.000 0.645 275 A CB -0.375 18.599 19.000 -0.043 0.000 0.816 275 A HN 0.405 nan 8.150 nan 0.000 0.447 276 Q N -1.208 118.572 119.800 -0.034 0.000 2.317 276 Q HA 0.357 4.703 4.340 0.010 0.000 0.220 276 Q C -0.603 175.376 176.000 -0.035 0.000 0.873 276 Q CA 0.041 55.820 55.803 -0.039 0.000 0.936 276 Q CB 0.745 29.451 28.738 -0.054 0.000 1.105 276 Q HN 0.589 nan 8.270 nan 0.000 0.520 277 I N 1.572 122.133 120.570 -0.014 0.000 2.378 277 I HA 0.201 4.377 4.170 0.010 0.000 0.291 277 I C 0.092 176.199 176.117 -0.016 0.000 0.992 277 I CA -0.755 60.535 61.300 -0.018 0.000 1.154 277 I CB 1.616 39.623 38.000 0.012 0.000 1.315 277 I HN -0.093 nan 8.210 nan 0.000 0.448 278 E N 6.648 126.816 120.200 -0.053 0.000 2.345 278 E HA 0.212 4.568 4.350 0.010 0.000 0.259 278 E C -1.718 174.860 176.600 -0.037 0.000 1.117 278 E CA -1.881 54.489 56.400 -0.050 0.000 0.913 278 E CB 0.535 30.191 29.700 -0.074 0.000 1.057 278 E HN 0.280 nan 8.360 nan 0.000 0.432 279 P HA -0.155 nan 4.420 nan 0.000 0.218 279 P C 0.474 177.773 177.300 -0.001 0.000 1.148 279 P CA 1.367 64.451 63.100 -0.026 0.000 0.822 279 P CB 0.141 31.823 31.700 -0.030 0.000 0.784 280 D N -2.113 118.288 120.400 0.002 0.000 2.336 280 D HA 0.089 4.736 4.640 0.010 0.000 0.229 280 D C 1.406 177.743 176.300 0.063 0.000 1.061 280 D CA 0.564 54.590 54.000 0.042 0.000 0.875 280 D CB -0.912 39.918 40.800 0.050 0.000 0.904 280 D HN 0.229 nan 8.370 nan 0.000 0.525 281 G N -0.022 108.785 108.800 0.010 0.000 2.195 281 G HA2 -0.301 3.665 3.960 0.010 0.000 0.246 281 G HA3 -0.301 3.665 3.960 0.010 0.000 0.246 281 G C 0.228 175.035 174.900 -0.155 0.000 0.984 281 G CA 0.017 45.137 45.100 0.033 0.000 0.633 281 G HN 0.455 nan 8.290 nan 0.000 0.525 282 K N 0.660 120.838 120.400 -0.371 0.000 2.382 282 K HA 0.351 4.677 4.320 0.010 0.000 0.275 282 K C 0.342 176.743 176.600 -0.331 0.000 1.009 282 K CA 0.292 56.185 56.287 -0.657 0.000 0.970 282 K CB 0.370 32.526 32.500 -0.572 0.000 0.934 282 K HN 0.390 nan 8.250 nan 0.000 0.479 283 Q N 3.459 123.075 119.800 -0.306 0.000 2.560 283 Q HA 0.138 4.484 4.340 0.010 0.000 0.238 283 Q C -2.052 173.853 176.000 -0.158 0.000 1.079 283 Q CA -1.871 53.841 55.803 -0.152 0.000 0.866 283 Q CB 1.187 29.884 28.738 -0.067 0.000 1.153 283 Q HN 0.348 nan 8.270 nan 0.000 0.530 284 P HA -0.162 nan 4.420 nan 0.000 0.218 284 P C 0.865 178.113 177.300 -0.087 0.000 1.149 284 P CA 1.040 64.063 63.100 -0.128 0.000 0.817 284 P CB 0.320 31.967 31.700 -0.088 0.000 0.785 285 L N -0.680 120.506 121.223 -0.060 0.000 2.201 285 L HA -0.116 4.230 4.340 0.010 0.000 0.212 285 L C 2.188 179.029 176.870 -0.049 0.000 1.105 285 L CA 1.181 55.996 54.840 -0.042 0.000 0.775 285 L CB -0.709 41.337 42.059 -0.021 0.000 0.913 285 L HN -0.019 nan 8.230 nan 0.000 0.440 286 E N 0.126 120.305 120.200 -0.035 0.000 2.170 286 E HA -0.036 4.320 4.350 0.010 0.000 0.191 286 E C 2.300 178.904 176.600 0.005 0.000 0.981 286 E CA 0.733 57.138 56.400 0.008 0.000 0.830 286 E CB -0.064 29.694 29.700 0.095 0.000 0.775 286 E HN 0.472 nan 8.360 nan 0.000 0.470 287 L N 0.595 121.763 121.223 -0.092 0.000 2.291 287 L HA 0.045 4.391 4.340 0.010 0.000 0.214 287 L C 2.174 179.003 176.870 -0.068 0.000 1.120 287 L CA 0.623 55.337 54.840 -0.211 0.000 0.799 287 L CB -0.331 41.373 42.059 -0.592 0.000 0.925 287 L HN 0.014 nan 8.230 nan 0.000 0.446 288 A N -0.491 122.308 122.820 -0.034 0.000 2.209 288 A HA -0.009 4.317 4.320 0.010 0.000 0.212 288 A C 1.128 178.717 177.584 0.009 0.000 1.158 288 A CA 0.446 52.484 52.037 0.001 0.000 0.742 288 A CB -0.258 18.731 19.000 -0.018 0.000 0.790 288 A HN 0.145 nan 8.150 nan 0.000 0.472 289 R N -0.596 119.916 120.500 0.019 0.000 2.543 289 R HA 0.283 4.630 4.340 0.010 0.000 0.268 289 R C 1.450 177.800 176.300 0.084 0.000 1.067 289 R CA 0.494 56.605 56.100 0.017 0.000 1.142 289 R CB -0.285 30.009 30.300 -0.009 0.000 1.110 289 R HN 0.367 nan 8.270 nan 0.000 0.549 290 T N -3.333 111.248 114.554 0.045 0.000 3.035 290 T HA -0.082 4.274 4.350 0.010 0.000 0.268 290 T C 0.980 175.753 174.700 0.121 0.000 1.109 290 T CA 0.978 63.108 62.100 0.049 0.000 1.119 290 T CB -0.185 68.659 68.868 -0.039 0.000 0.900 290 T HN 0.629 nan 8.240 nan 0.000 0.503 291 T N -1.189 113.473 114.554 0.180 0.000 3.444 291 T HA 0.796 5.152 4.350 0.010 0.000 0.265 291 T C 1.358 176.235 174.700 0.295 0.000 1.537 291 T CA -0.214 62.007 62.100 0.203 0.000 1.530 291 T CB 0.633 69.562 68.868 0.101 0.000 0.958 291 T HN 0.223 nan 8.240 nan 0.000 0.684 292 A N 1.768 124.798 122.820 0.350 0.000 1.933 292 A HA 0.078 4.404 4.320 0.010 0.000 0.218 292 A C 2.001 179.833 177.584 0.413 0.000 1.175 292 A CA 1.118 53.393 52.037 0.397 0.000 0.628 292 A CB -0.529 18.717 19.000 0.409 0.000 0.814 292 A HN 0.630 nan 8.150 nan 0.000 0.444 293 L N -0.091 121.294 121.223 0.270 0.000 2.056 293 L HA 0.044 4.390 4.340 0.010 0.000 0.207 293 L C 2.416 179.188 176.870 -0.162 0.000 1.078 293 L CA 2.204 56.889 54.840 -0.258 0.000 0.749 293 L CB -1.000 40.568 42.059 -0.819 0.000 0.901 293 L HN 0.291 nan 8.230 nan 0.000 0.433 294 G N -1.605 107.123 108.800 -0.120 0.000 2.421 294 G HA2 -0.324 3.642 3.960 0.010 0.000 0.216 294 G HA3 -0.324 3.642 3.960 0.010 0.000 0.216 294 G C 1.378 176.159 174.900 -0.198 0.000 1.171 294 G CA 1.075 46.057 45.100 -0.196 0.000 0.775 294 G HN 0.455 nan 8.290 nan 0.000 0.543 295 Y N 1.180 121.475 120.300 -0.008 0.000 2.242 295 Y HA -0.038 4.518 4.550 0.010 0.000 0.291 295 Y C 3.316 179.264 175.900 0.080 0.000 1.137 295 Y CA 1.505 59.631 58.100 0.044 0.000 1.181 295 Y CB -0.565 37.919 38.460 0.040 0.000 0.989 295 Y HN 0.124 nan 8.280 nan 0.000 0.527 296 T N 0.431 115.098 114.554 0.188 0.000 2.720 296 T HA -0.197 4.159 4.350 0.010 0.000 0.268 296 T C 1.993 176.729 174.700 0.061 0.000 1.037 296 T CA 1.761 63.942 62.100 0.136 0.000 1.144 296 T CB -0.441 68.535 68.868 0.180 0.000 0.864 296 T HN 0.250 nan 8.240 nan 0.000 0.444 297 I N -0.029 120.542 120.570 0.002 0.000 2.286 297 I HA -0.076 4.100 4.170 0.010 0.000 0.245 297 I C 2.090 178.173 176.117 -0.056 0.000 1.104 297 I CA 0.926 62.197 61.300 -0.049 0.000 1.397 297 I CB -0.356 37.583 38.000 -0.102 0.000 1.072 297 I HN 0.126 nan 8.210 nan 0.000 0.417 298 F N 2.244 122.045 119.950 -0.249 0.000 2.063 298 F HA -0.343 4.190 4.527 0.011 0.000 0.298 298 F C 2.327 177.790 175.800 -0.561 0.000 1.109 298 F CA 2.102 59.852 58.000 -0.418 0.000 1.212 298 F CB -0.542 38.258 39.000 -0.334 0.000 0.973 298 F HN 0.078 nan 8.300 nan 0.000 0.480 299 N N 0.331 118.959 118.700 -0.120 0.000 2.142 299 N HA -0.132 4.614 4.740 0.010 0.000 0.186 299 N C 1.995 177.428 175.510 -0.130 0.000 1.023 299 N CA 1.350 54.320 53.050 -0.134 0.000 0.852 299 N CB -0.457 38.059 38.487 0.048 0.000 0.998 299 N HN 0.381 nan 8.380 nan 0.000 0.424 300 L N -0.287 120.885 121.223 -0.085 0.000 2.042 300 L HA -0.105 4.241 4.340 0.010 0.000 0.210 300 L C 2.270 179.093 176.870 -0.077 0.000 1.076 300 L CA 1.465 56.270 54.840 -0.059 0.000 0.749 300 L CB -0.801 41.232 42.059 -0.044 0.000 0.893 300 L HN 0.272 nan 8.230 nan 0.000 0.432 301 G N -1.716 106.991 108.800 -0.156 0.000 2.422 301 G HA2 -0.167 3.799 3.960 0.010 0.000 0.218 301 G HA3 -0.167 3.799 3.960 0.010 0.000 0.218 301 G C 0.601 175.502 174.900 0.001 0.000 1.146 301 G CA 0.299 45.335 45.100 -0.107 0.000 0.769 301 G HN 0.413 nan 8.290 nan 0.000 0.547 308 S N 1.431 117.265 115.700 0.224 0.000 2.355 308 S HA -0.013 4.463 4.470 0.010 0.000 0.222 308 S C 1.511 176.190 174.600 0.132 0.000 1.031 308 S CA 1.745 60.131 58.200 0.310 0.000 0.993 308 S CB -0.257 63.120 63.200 0.294 0.000 0.859 308 S HN 0.542 nan 8.310 nan 0.000 0.453 309 I N 1.800 122.388 120.570 0.030 0.000 2.163 309 I HA -0.236 3.940 4.170 0.010 0.000 0.243 309 I C 2.698 178.803 176.117 -0.019 0.000 1.085 309 I CA 1.221 62.502 61.300 -0.031 0.000 1.347 309 I CB -0.505 37.431 38.000 -0.107 0.000 1.044 309 I HN 0.259 nan 8.210 nan 0.000 0.408 310 A N 0.798 123.599 122.820 -0.031 0.000 1.902 310 A HA -0.238 4.088 4.320 0.010 0.000 0.217 310 A C 2.497 180.104 177.584 0.039 0.000 1.181 310 A CA 2.225 54.250 52.037 -0.020 0.000 0.623 310 A CB -0.954 18.017 19.000 -0.050 0.000 0.818 310 A HN 0.543 nan 8.150 nan 0.000 0.443 311 S N 0.087 115.847 115.700 0.100 0.000 2.419 311 S HA -0.198 4.278 4.470 0.010 0.000 0.235 311 S C 1.905 176.548 174.600 0.070 0.000 1.019 311 S CA 2.054 60.330 58.200 0.126 0.000 0.982 311 S CB -1.486 61.843 63.200 0.216 0.000 0.789 311 S HN 0.866 nan 8.310 nan 0.000 0.490 312 T N 0.107 114.690 114.554 0.047 0.000 2.962 312 T HA 0.159 4.515 4.350 0.010 0.000 0.270 312 T C 1.350 176.058 174.700 0.014 0.000 1.088 312 T CA 0.707 62.820 62.100 0.022 0.000 1.127 312 T CB -0.574 68.298 68.868 0.006 0.000 0.883 312 T HN 0.477 nan 8.240 nan 0.000 0.493 313 L N 0.635 121.867 121.223 0.015 0.000 2.818 313 L HA 0.438 4.784 4.340 0.010 0.000 0.243 313 L C 1.732 178.615 176.870 0.021 0.000 1.185 313 L CA 0.076 54.922 54.840 0.011 0.000 0.988 313 L CB -0.384 41.676 42.059 0.001 0.000 1.292 313 L HN 0.537 nan 8.230 nan 0.000 0.519 314 G N 0.255 109.075 108.800 0.033 0.000 2.179 314 G HA2 -0.243 3.723 3.960 0.010 0.000 0.257 314 G HA3 -0.243 3.723 3.960 0.010 0.000 0.257 314 G C 0.164 175.094 174.900 0.049 0.000 1.010 314 G CA 0.043 45.168 45.100 0.042 0.000 0.736 314 G HN 0.380 nan 8.290 nan 0.000 0.513 315 Q N 0.354 120.184 119.800 0.050 0.000 2.325 315 Q HA 0.384 4.730 4.340 0.010 0.000 0.262 315 Q C -0.829 175.214 176.000 0.071 0.000 0.968 315 Q CA -0.610 55.223 55.803 0.050 0.000 0.877 315 Q CB 1.859 30.612 28.738 0.026 0.000 1.253 315 Q HN 0.294 nan 8.270 nan 0.000 0.448 316 D N 3.814 124.266 120.400 0.086 0.000 2.524 316 D HA 0.120 4.766 4.640 0.010 0.000 0.222 316 D C 0.732 177.095 176.300 0.105 0.000 1.142 316 D CA -0.275 53.796 54.000 0.119 0.000 0.973 316 D CB 0.308 41.186 40.800 0.131 0.000 1.025 316 D HN 0.369 nan 8.370 nan 0.000 0.519 317 I N 2.418 123.035 120.570 0.077 0.000 2.353 317 I HA -0.199 3.977 4.170 0.010 0.000 0.248 317 I C 1.758 177.906 176.117 0.052 0.000 1.119 317 I CA 0.663 61.996 61.300 0.055 0.000 1.417 317 I CB -0.872 37.124 38.000 -0.006 0.000 1.078 317 I HN 0.445 nan 8.210 nan 0.000 0.421 318 Y N 2.501 122.748 120.300 -0.088 0.000 2.165 318 Y HA -0.260 4.295 4.550 0.009 0.000 0.286 318 Y C 1.930 177.836 175.900 0.011 0.000 1.155 318 Y CA 2.118 60.133 58.100 -0.142 0.000 1.164 318 Y CB -0.421 37.860 38.460 -0.299 0.000 0.978 318 Y HN 0.264 nan 8.280 nan 0.000 0.513 319 N N 0.242 119.066 118.700 0.207 0.000 2.398 319 N HA 0.192 4.938 4.740 0.010 0.000 0.188 319 N C -0.135 175.449 175.510 0.123 0.000 1.122 319 N CA 0.258 53.409 53.050 0.169 0.000 0.866 319 N CB 0.090 38.711 38.487 0.223 0.000 0.970 319 N HN 0.260 nan 8.380 nan 0.000 0.462 320 A N 0.953 123.845 122.820 0.121 0.000 2.522 320 A HA 0.226 4.552 4.320 0.010 0.000 0.256 320 A C 0.021 177.796 177.584 0.318 0.000 1.086 320 A CA 0.386 52.544 52.037 0.202 0.000 0.763 320 A CB -0.014 19.069 19.000 0.138 0.000 1.024 320 A HN 0.095 nan 8.150 nan 0.000 0.502 321 T N 2.410 117.140 114.554 0.293 0.000 2.879 321 T HA 0.489 4.845 4.350 0.010 0.000 0.290 321 T C 0.373 174.944 174.700 -0.214 0.000 0.993 321 T CA -0.079 62.075 62.100 0.090 0.000 0.975 321 T CB 1.318 70.206 68.868 0.033 0.000 0.981 321 T HN 1.010 nan 8.240 nan 0.000 0.439 322 S N 2.226 117.417 115.700 -0.847 0.000 2.589 322 S HA 0.087 4.563 4.470 0.010 0.000 0.265 322 S C 1.486 175.825 174.600 -0.435 0.000 1.342 322 S CA -0.251 57.286 58.200 -1.104 0.000 1.005 322 S CB 0.849 63.216 63.200 -1.389 0.000 0.909 322 S HN 0.693 nan 8.310 nan 0.000 0.555 323 Q N 0.767 120.378 119.800 -0.315 0.000 2.226 323 Q HA -0.131 4.215 4.340 0.010 0.000 0.204 323 Q C 0.937 176.852 176.000 -0.142 0.000 0.975 323 Q CA 2.175 57.879 55.803 -0.164 0.000 0.866 323 Q CB -0.363 28.308 28.738 -0.111 0.000 0.915 323 Q HN 0.922 nan 8.270 nan 0.000 0.440 324 D N -2.156 118.139 120.400 -0.174 0.000 2.368 324 D HA 0.200 4.846 4.640 0.010 0.000 0.218 324 D C 0.761 176.989 176.300 -0.120 0.000 1.112 324 D CA 0.420 54.348 54.000 -0.121 0.000 0.834 324 D CB 0.028 40.768 40.800 -0.100 0.000 0.953 324 D HN 0.343 nan 8.370 nan 0.000 0.505 325 G N 0.674 109.382 108.800 -0.154 0.000 2.144 325 G HA2 -0.268 3.698 3.960 0.010 0.000 0.218 325 G HA3 -0.268 3.698 3.960 0.010 0.000 0.218 325 G C 0.014 174.859 174.900 -0.093 0.000 0.988 325 G CA -0.521 44.519 45.100 -0.100 0.000 0.659 325 G HN 0.407 nan 8.290 nan 0.000 0.522 326 R N 0.897 121.301 120.500 -0.161 0.000 2.340 326 R HA 0.601 4.947 4.340 0.010 0.000 0.300 326 R C 0.460 176.772 176.300 0.021 0.000 1.069 326 R CA 0.693 56.750 56.100 -0.071 0.000 0.984 326 R CB 1.139 31.404 30.300 -0.060 0.000 1.003 326 R HN 0.668 nan 8.270 nan 0.000 0.459 327 S N 0.879 116.618 115.700 0.065 0.000 2.636 327 S HA 0.277 4.753 4.470 0.010 0.000 0.268 327 S C 0.619 175.213 174.600 -0.011 0.000 1.159 327 S CA -0.958 57.285 58.200 0.071 0.000 0.815 327 S CB 0.551 63.765 63.200 0.023 0.000 1.130 327 S HN 0.477 nan 8.310 nan 0.000 0.471 328 I N 1.166 121.668 120.570 -0.114 0.000 2.286 328 I HA -0.169 4.007 4.170 0.010 0.000 0.248 328 I C 2.598 178.611 176.117 -0.174 0.000 1.115 328 I CA 1.755 62.935 61.300 -0.199 0.000 1.392 328 I CB -0.714 37.050 38.000 -0.392 0.000 1.065 328 I HN 0.814 nan 8.210 nan 0.000 0.418 329 T N 0.842 115.289 114.554 -0.177 0.000 2.635 329 T HA -0.254 4.102 4.350 0.010 0.000 0.267 329 T C 2.094 176.830 174.700 0.060 0.000 1.040 329 T CA 1.662 63.767 62.100 0.008 0.000 1.156 329 T CB -0.442 68.473 68.868 0.078 0.000 0.863 329 T HN 0.509 nan 8.240 nan 0.000 0.430 330 A N 1.553 124.401 122.820 0.046 0.000 1.883 330 A HA 0.037 4.364 4.320 0.010 0.000 0.217 330 A C 2.679 180.328 177.584 0.108 0.000 1.186 330 A CA 2.132 54.214 52.037 0.075 0.000 0.624 330 A CB -1.242 17.788 19.000 0.049 0.000 0.822 330 A HN 0.540 nan 8.150 nan 0.000 0.444 331 A N -0.549 122.313 122.820 0.070 0.000 1.908 331 A HA -0.052 4.274 4.320 0.010 0.000 0.218 331 A C 2.203 179.872 177.584 0.142 0.000 1.181 331 A CA 1.593 53.690 52.037 0.101 0.000 0.627 331 A CB -0.566 18.457 19.000 0.039 0.000 0.818 331 A HN 0.486 nan 8.150 nan 0.000 0.445 332 L N -1.104 120.153 121.223 0.057 0.000 2.044 332 L HA -0.157 4.189 4.340 0.010 0.000 0.205 332 L C 2.556 179.467 176.870 0.067 0.000 1.075 332 L CA 1.661 56.501 54.840 0.000 0.000 0.747 332 L CB -0.401 41.569 42.059 -0.148 0.000 0.903 332 L HN 0.285 nan 8.230 nan 0.000 0.435 333 K N -0.485 119.989 120.400 0.124 0.000 2.113 333 K HA -0.251 4.075 4.320 0.010 0.000 0.208 333 K C 1.972 178.670 176.600 0.163 0.000 1.047 333 K CA 1.764 58.140 56.287 0.149 0.000 0.928 333 K CB -0.301 32.292 32.500 0.155 0.000 0.716 333 K HN 0.132 nan 8.250 nan 0.000 0.446 334 F N 1.005 121.019 119.950 0.106 0.000 2.171 334 F HA -0.156 4.377 4.527 0.010 0.000 0.300 334 F C 1.777 177.746 175.800 0.282 0.000 1.090 334 F CA 1.013 59.116 58.000 0.171 0.000 1.293 334 F CB -0.195 38.902 39.000 0.162 0.000 1.013 334 F HN -0.061 nan 8.300 nan 0.000 0.486 335 L N 0.272 121.517 121.223 0.037 0.000 2.131 335 L HA 0.000 4.346 4.340 0.010 0.000 0.206 335 L C 2.135 179.011 176.870 0.011 0.000 1.087 335 L CA 1.470 56.320 54.840 0.016 0.000 0.767 335 L CB -0.732 41.370 42.059 0.072 0.000 0.917 335 L HN 0.214 nan 8.230 nan 0.000 0.441 336 I N 0.347 120.904 120.570 -0.022 0.000 2.194 336 I HA -0.237 3.939 4.170 0.010 0.000 0.246 336 I C -0.445 175.628 176.117 -0.074 0.000 1.093 336 I CA 1.366 62.653 61.300 -0.022 0.000 1.355 336 I CB -1.307 36.714 38.000 0.034 0.000 1.046 336 I HN 0.278 nan 8.210 nan 0.000 0.413 337 P HA -0.157 nan 4.420 nan 0.000 0.225 337 P C 0.835 177.919 177.300 -0.361 0.000 1.148 337 P CA 1.425 64.341 63.100 -0.305 0.000 0.779 337 P CB -0.104 31.316 31.700 -0.466 0.000 0.780 338 Y N -1.477 118.789 120.300 -0.056 0.000 2.500 338 Y HA 0.174 4.730 4.550 0.010 0.000 0.270 338 Y C 1.291 177.105 175.900 -0.144 0.000 1.134 338 Y CA -0.451 57.638 58.100 -0.018 0.000 1.293 338 Y CB -0.613 37.891 38.460 0.073 0.000 1.063 338 Y HN -0.123 nan 8.280 nan 0.000 0.534 339 I N 0.419 120.933 120.570 -0.094 0.000 2.471 339 I HA 0.179 4.355 4.170 0.010 0.000 0.286 339 I C 1.369 177.122 176.117 -0.607 0.000 1.079 339 I CA 0.674 61.813 61.300 -0.267 0.000 1.398 339 I CB 0.437 38.340 38.000 -0.162 0.000 1.403 339 I HN 0.464 nan 8.210 nan 0.000 0.530 340 G N 4.173 112.482 108.800 -0.819 0.000 2.184 340 G HA2 -0.248 3.718 3.960 0.010 0.000 0.264 340 G HA3 -0.248 3.718 3.960 0.010 0.000 0.264 340 G C 0.097 174.670 174.900 -0.546 0.000 0.975 340 G CA -0.081 44.221 45.100 -1.331 0.000 0.642 340 G HN 0.488 nan 8.290 nan 0.000 0.536 341 K N 0.694 120.969 120.400 -0.208 0.000 2.123 341 K HA 0.678 5.004 4.320 0.010 0.000 0.248 341 K C -2.229 174.489 176.600 0.197 0.000 0.969 341 K CA -2.349 53.947 56.287 0.015 0.000 0.882 341 K CB 0.923 33.465 32.500 0.070 0.000 1.080 341 K HN 0.010 nan 8.250 nan 0.000 0.441 342 P HA 0.025 nan 4.420 nan 0.000 0.270 342 P C 0.128 177.408 177.300 -0.033 0.000 1.223 342 P CA -0.166 62.977 63.100 0.071 0.000 0.785 342 P CB 0.576 32.275 31.700 -0.002 0.000 0.923 343 Q N 1.564 121.023 119.800 -0.570 0.000 2.291 343 Q HA -0.174 4.172 4.340 0.010 0.000 0.206 343 Q C 1.595 177.403 176.000 -0.320 0.000 0.976 343 Q CA 1.855 57.047 55.803 -1.019 0.000 0.875 343 Q CB -0.322 27.436 28.738 -1.633 0.000 0.927 343 Q HN 0.554 nan 8.270 nan 0.000 0.450 344 S N -0.187 115.401 115.700 -0.188 0.000 2.419 344 S HA -0.184 4.292 4.470 0.010 0.000 0.235 344 S C 1.371 175.979 174.600 0.013 0.000 1.019 344 S CA 1.367 59.521 58.200 -0.077 0.000 0.982 344 S CB -0.184 62.978 63.200 -0.062 0.000 0.789 344 S HN 0.483 nan 8.310 nan 0.000 0.490 345 E N -0.285 119.970 120.200 0.092 0.000 2.435 345 E HA 0.053 4.409 4.350 0.010 0.000 0.195 345 E C 0.214 177.043 176.600 0.382 0.000 1.029 345 E CA -0.190 56.331 56.400 0.202 0.000 0.865 345 E CB 0.108 29.933 29.700 0.208 0.000 0.833 345 E HN 0.693 nan 8.360 nan 0.000 0.510 346 W N 3.388 124.751 121.300 0.104 0.000 2.342 346 W HA 0.171 4.837 4.660 0.010 0.000 0.310 346 W C -2.297 174.191 176.519 -0.053 0.000 1.128 346 W CA -2.255 55.105 57.345 0.025 0.000 1.322 346 W CB 1.032 30.573 29.460 0.135 0.000 1.251 346 W HN -0.084 nan 8.180 nan 0.000 0.439 347 P HA 0.070 nan 4.420 nan 0.000 0.256 347 P C -1.032 175.636 177.300 -1.053 0.000 1.384 347 P CA 0.457 63.152 63.100 -0.676 0.000 0.879 347 P CB 0.099 31.420 31.700 -0.632 0.000 1.403 348 Y N -0.793 118.924 120.300 -0.971 0.000 2.675 348 Y HA 0.416 4.972 4.550 0.010 0.000 0.328 348 Y C 1.202 177.003 175.900 -0.165 0.000 1.092 348 Y CA -1.073 56.672 58.100 -0.591 0.000 1.190 348 Y CB 0.679 38.705 38.460 -0.724 0.000 1.350 348 Y HN -0.274 nan 8.280 nan 0.000 0.525 349 Q N 0.787 120.724 119.800 0.227 0.000 2.340 349 Q HA 0.304 4.650 4.340 0.010 0.000 0.249 349 Q C -1.002 175.282 176.000 0.473 0.000 0.957 349 Q CA -0.366 55.596 55.803 0.264 0.000 0.882 349 Q CB 1.012 29.842 28.738 0.152 0.000 1.235 349 Q HN 0.377 nan 8.270 nan 0.000 0.439 350 Q N 1.957 121.978 119.800 0.368 0.000 3.258 350 Q HA 0.158 4.504 4.340 0.010 0.000 0.214 350 Q C -0.269 175.848 176.000 0.195 0.000 0.873 350 Q CA -0.013 55.981 55.803 0.319 0.000 0.752 350 Q CB 0.293 29.290 28.738 0.432 0.000 1.396 350 Q HN 0.838 nan 8.270 nan 0.000 0.463 351 I N -0.420 120.222 120.570 0.121 0.000 3.176 351 I HA 0.104 4.280 4.170 0.010 0.000 0.275 351 I C 0.297 176.450 176.117 0.061 0.000 1.298 351 I CA 0.565 61.903 61.300 0.064 0.000 1.445 351 I CB -0.225 37.787 38.000 0.020 0.000 1.075 351 I HN 0.391 nan 8.210 nan 0.000 0.482 352 K N 0.335 120.787 120.400 0.087 0.000 2.658 352 K HA 0.337 4.663 4.320 0.010 0.000 0.293 352 K C -0.534 176.122 176.600 0.094 0.000 1.026 352 K CA -0.700 55.634 56.287 0.079 0.000 0.871 352 K CB 0.752 33.283 32.500 0.051 0.000 1.524 352 K HN 0.048 nan 8.250 nan 0.000 0.400 353 E N 0.139 120.388 120.200 0.081 0.000 2.637 353 E HA -0.240 4.116 4.350 0.010 0.000 0.265 353 E C 0.186 176.813 176.600 0.046 0.000 1.073 353 E CA 0.875 57.302 56.400 0.045 0.000 0.778 353 E CB -0.986 28.710 29.700 -0.006 0.000 1.362 353 E HN 0.682 nan 8.360 nan 0.000 0.413 354 W N 1.277 122.546 121.300 -0.053 0.000 2.354 354 W HA -0.209 4.457 4.660 0.010 0.000 0.315 354 W C 1.379 177.851 176.519 -0.079 0.000 1.206 354 W CA 2.158 59.454 57.345 -0.081 0.000 1.290 354 W CB -0.130 29.292 29.460 -0.064 0.000 1.152 354 W HN 0.142 nan 8.180 nan 0.000 0.489 355 D N 0.309 120.727 120.400 0.030 0.000 2.117 355 D HA -0.214 4.432 4.640 0.010 0.000 0.197 355 D C 2.016 178.241 176.300 -0.124 0.000 0.987 355 D CA 1.840 55.806 54.000 -0.056 0.000 0.829 355 D CB -0.515 40.325 40.800 0.067 0.000 0.961 355 D HN 0.225 nan 8.370 nan 0.000 0.460 356 K N 0.711 121.063 120.400 -0.080 0.000 2.063 356 K HA -0.161 4.165 4.320 0.010 0.000 0.208 356 K C 1.752 178.273 176.600 -0.132 0.000 1.048 356 K CA 1.113 57.356 56.287 -0.073 0.000 0.928 356 K CB 0.248 32.721 32.500 -0.044 0.000 0.713 356 K HN -0.125 nan 8.250 nan 0.000 0.442 357 K N 0.509 120.771 120.400 -0.230 0.000 2.103 357 K HA -0.069 4.257 4.320 0.010 0.000 0.204 357 K C 2.172 178.540 176.600 -0.388 0.000 1.052 357 K CA 0.954 57.061 56.287 -0.300 0.000 0.945 357 K CB -0.132 32.150 32.500 -0.363 0.000 0.722 357 K HN 0.291 nan 8.250 nan 0.000 0.443 358 Q N 0.881 120.360 119.800 -0.535 0.000 2.084 358 Q HA -0.180 4.166 4.340 0.010 0.000 0.202 358 Q C 2.051 177.916 176.000 -0.225 0.000 0.978 358 Q CA 1.293 56.807 55.803 -0.483 0.000 0.844 358 Q CB -0.053 28.354 28.738 -0.552 0.000 0.898 358 Q HN 0.496 nan 8.270 nan 0.000 0.426 359 E N 0.784 120.909 120.200 -0.126 0.000 2.072 359 E HA -0.187 4.169 4.350 0.010 0.000 0.191 359 E C 1.666 178.336 176.600 0.116 0.000 0.985 359 E CA 0.862 57.277 56.400 0.025 0.000 0.801 359 E CB 0.155 29.903 29.700 0.080 0.000 0.750 359 E HN 0.379 nan 8.360 nan 0.000 0.452 360 E N 0.135 120.363 120.200 0.047 0.000 2.077 360 E HA -0.208 4.148 4.350 0.010 0.000 0.193 360 E C 2.062 178.688 176.600 0.043 0.000 0.989 360 E CA 0.840 57.293 56.400 0.088 0.000 0.800 360 E CB -0.161 29.534 29.700 -0.008 0.000 0.746 360 E HN 0.347 nan 8.360 nan 0.000 0.452 361 A N 0.872 123.645 122.820 -0.079 0.000 1.948 361 A HA -0.252 4.074 4.320 0.010 0.000 0.220 361 A C 2.425 179.952 177.584 -0.095 0.000 1.177 361 A CA 1.499 53.467 52.037 -0.116 0.000 0.636 361 A CB -0.966 17.916 19.000 -0.198 0.000 0.815 361 A HN 0.391 nan 8.150 nan 0.000 0.449 362 C N -3.046 116.197 119.300 -0.094 0.000 2.425 362 C HA -0.136 4.330 4.460 0.010 0.000 0.277 362 C C 2.358 177.157 174.990 -0.318 0.000 1.280 362 C CA 0.511 59.417 59.018 -0.187 0.000 1.744 362 C CB -1.808 25.799 27.740 -0.222 0.000 1.989 362 C HN 0.842 nan 8.230 nan 0.000 0.491 363 W N 0.387 121.638 121.300 -0.081 0.000 2.476 363 W HA 0.058 4.724 4.660 0.010 0.000 0.281 363 W C 2.295 178.678 176.519 -0.226 0.000 1.230 363 W CA 0.086 57.362 57.345 -0.116 0.000 1.287 363 W CB -0.383 29.052 29.460 -0.042 0.000 1.108 363 W HN 0.126 nan 8.180 nan 0.000 0.567 364 I N 0.407 120.966 120.570 -0.018 0.000 2.208 364 I HA -0.294 3.882 4.170 0.010 0.000 0.245 364 I C 2.061 178.069 176.117 -0.182 0.000 1.097 364 I CA 1.669 62.900 61.300 -0.116 0.000 1.363 364 I CB -1.436 36.502 38.000 -0.103 0.000 1.051 364 I HN 0.095 nan 8.210 nan 0.000 0.413 365 L N -0.003 121.110 121.223 -0.184 0.000 2.056 365 L HA -0.220 4.126 4.340 0.010 0.000 0.207 365 L C 2.759 179.517 176.870 -0.187 0.000 1.078 365 L CA 1.075 55.799 54.840 -0.192 0.000 0.749 365 L CB -0.636 41.352 42.059 -0.119 0.000 0.901 365 L HN 0.192 nan 8.230 nan 0.000 0.433 366 R N 0.889 121.235 120.500 -0.258 0.000 2.083 366 R HA -0.177 4.169 4.340 0.010 0.000 0.237 366 R C 2.306 178.190 176.300 -0.695 0.000 1.137 366 R CA 1.738 57.641 56.100 -0.329 0.000 0.951 366 R CB -0.329 29.827 30.300 -0.239 0.000 0.851 366 R HN 0.212 nan 8.270 nan 0.000 0.434 367 R N -0.371 119.728 120.500 -0.669 0.000 2.075 367 R HA 0.042 4.388 4.340 0.010 0.000 0.232 367 R C 2.357 178.374 176.300 -0.471 0.000 1.126 367 R CA 1.289 56.850 56.100 -0.898 0.000 0.963 367 R CB -0.502 29.499 30.300 -0.498 0.000 0.858 367 R HN 0.343 nan 8.270 nan 0.000 0.435 368 A N 1.299 124.028 122.820 -0.151 0.000 1.940 368 A HA -0.217 4.109 4.320 0.010 0.000 0.219 368 A C 2.203 179.898 177.584 0.185 0.000 1.176 368 A CA 1.983 54.095 52.037 0.125 0.000 0.631 368 A CB -0.683 18.305 19.000 -0.020 0.000 0.814 368 A HN 0.459 nan 8.150 nan 0.000 0.446 369 S N -0.685 115.065 115.700 0.084 0.000 2.419 369 S HA -0.161 4.315 4.470 0.010 0.000 0.235 369 S C 1.586 176.266 174.600 0.133 0.000 1.019 369 S CA 1.473 59.749 58.200 0.126 0.000 0.982 369 S CB -0.779 62.466 63.200 0.075 0.000 0.789 369 S HN 0.367 nan 8.310 nan 0.000 0.490 370 F N 0.879 120.789 119.950 -0.066 0.000 2.293 370 F HA 0.215 4.748 4.527 0.009 0.000 0.300 370 F C 1.705 177.244 175.800 -0.433 0.000 1.086 370 F CA -0.254 57.578 58.000 -0.279 0.000 1.375 370 F CB -1.201 37.517 39.000 -0.471 0.000 1.045 370 F HN 0.248 nan 8.300 nan 0.000 0.516 371 F N -1.100 118.800 119.950 -0.084 0.000 2.582 371 F HA 0.122 4.655 4.527 0.009 0.000 0.290 371 F C 0.569 176.171 175.800 -0.330 0.000 1.115 371 F CA 0.274 58.044 58.000 -0.382 0.000 1.445 371 F CB 0.223 38.555 39.000 -1.113 0.000 1.126 371 F HN -0.228 nan 8.300 nan 0.000 0.574 372 D N -0.190 120.195 120.400 -0.024 0.000 2.621 372 D HA 0.220 4.866 4.640 0.010 0.000 0.274 372 D C -2.124 174.174 176.300 -0.003 0.000 1.215 372 D CA -2.113 51.916 54.000 0.047 0.000 0.810 372 D CB 0.748 41.669 40.800 0.202 0.000 1.248 372 D HN -0.138 nan 8.370 nan 0.000 0.517 373 P HA -0.134 nan 4.420 nan 0.000 0.216 373 P C 1.117 178.382 177.300 -0.060 0.000 1.150 373 P CA 0.953 64.049 63.100 -0.008 0.000 0.837 373 P CB 0.402 32.108 31.700 0.010 0.000 0.786 374 K N -0.434 119.929 120.400 -0.061 0.000 2.283 374 K HA 0.028 4.355 4.320 0.010 0.000 0.202 374 K C 2.007 178.520 176.600 -0.145 0.000 1.048 374 K CA 1.011 57.253 56.287 -0.074 0.000 0.948 374 K CB -0.379 32.099 32.500 -0.038 0.000 0.742 374 K HN 0.052 nan 8.250 nan 0.000 0.458 375 A N 0.722 123.375 122.820 -0.278 0.000 2.168 375 A HA 0.056 4.382 4.320 0.010 0.000 0.215 375 A C 1.477 178.789 177.584 -0.453 0.000 1.152 375 A CA 1.043 52.794 52.037 -0.475 0.000 0.716 375 A CB -0.489 17.895 19.000 -1.027 0.000 0.794 375 A HN 0.408 nan 8.150 nan 0.000 0.465 376 G N -2.270 106.346 108.800 -0.306 0.000 2.176 376 G HA2 -0.329 3.637 3.960 0.010 0.000 0.252 376 G HA3 -0.329 3.637 3.960 0.010 0.000 0.252 376 G C 0.469 175.328 174.900 -0.068 0.000 1.024 376 G CA 0.590 45.601 45.100 -0.149 0.000 0.755 376 G HN 0.427 nan 8.290 nan 0.000 0.507 377 Y N 0.133 120.435 120.300 0.003 0.000 2.224 377 Y HA 0.005 4.561 4.550 0.010 0.000 0.289 377 Y C 2.536 178.407 175.900 -0.049 0.000 1.146 377 Y CA 1.602 59.694 58.100 -0.012 0.000 1.182 377 Y CB -0.505 37.951 38.460 -0.007 0.000 0.983 377 Y HN 0.498 nan 8.280 nan 0.000 0.524 378 E N 0.544 120.800 120.200 0.093 0.000 2.051 378 E HA -0.169 4.188 4.350 0.010 0.000 0.192 378 E C 2.313 178.894 176.600 -0.033 0.000 0.991 378 E CA 1.462 57.862 56.400 0.000 0.000 0.799 378 E CB -0.518 29.186 29.700 0.006 0.000 0.748 378 E HN 0.271 nan 8.360 nan 0.000 0.449 379 A N 0.489 123.294 122.820 -0.024 0.000 1.940 379 A HA -0.162 4.164 4.320 0.010 0.000 0.219 379 A C 2.378 179.919 177.584 -0.071 0.000 1.176 379 A CA 1.635 53.640 52.037 -0.053 0.000 0.631 379 A CB -0.746 18.227 19.000 -0.044 0.000 0.814 379 A HN 0.388 nan 8.150 nan 0.000 0.446 380 I N -0.609 119.954 120.570 -0.012 0.000 2.202 380 I HA -0.171 4.005 4.170 0.010 0.000 0.242 380 I C 2.713 178.823 176.117 -0.013 0.000 1.091 380 I CA 1.188 62.497 61.300 0.014 0.000 1.368 380 I CB -0.580 37.494 38.000 0.124 0.000 1.058 380 I HN 0.385 nan 8.210 nan 0.000 0.410 381 G N 0.290 109.081 108.800 -0.015 0.000 2.408 381 G HA2 -0.199 3.768 3.960 0.010 0.000 0.217 381 G HA3 -0.199 3.768 3.960 0.010 0.000 0.217 381 G C 1.852 176.670 174.900 -0.137 0.000 1.150 381 G CA 0.707 45.777 45.100 -0.051 0.000 0.776 381 G HN 0.477 nan 8.290 nan 0.000 0.542 382 A N 0.495 123.213 122.820 -0.170 0.000 2.024 382 A HA -0.114 4.212 4.320 0.010 0.000 0.220 382 A C 2.286 179.730 177.584 -0.234 0.000 1.164 382 A CA 1.899 53.830 52.037 -0.175 0.000 0.643 382 A CB -0.402 18.519 19.000 -0.132 0.000 0.806 382 A HN 0.481 nan 8.150 nan 0.000 0.451 383 Q N -1.818 117.742 119.800 -0.399 0.000 2.152 383 Q HA -0.192 4.154 4.340 0.010 0.000 0.206 383 Q C 1.190 176.781 176.000 -0.682 0.000 0.985 383 Q CA 1.848 57.233 55.803 -0.696 0.000 0.863 383 Q CB -0.208 27.741 28.738 -1.314 0.000 0.904 383 Q HN 0.827 nan 8.270 nan 0.000 0.422 384 F N -1.179 118.741 119.950 -0.050 0.000 2.740 384 F HA 0.231 4.764 4.527 0.010 0.000 0.304 384 F C 0.830 176.603 175.800 -0.044 0.000 1.098 384 F CA -0.552 57.424 58.000 -0.039 0.000 1.258 384 F CB 0.260 39.234 39.000 -0.043 0.000 1.061 384 F HN -0.209 nan 8.300 nan 0.000 0.598 385 R N 2.358 122.895 120.500 0.062 0.000 2.484 385 R HA 0.034 4.380 4.340 0.010 0.000 0.293 385 R C 0.367 176.701 176.300 0.056 0.000 1.023 385 R CA 0.493 56.597 56.100 0.007 0.000 1.037 385 R CB 0.258 30.458 30.300 -0.167 0.000 0.951 385 R HN 0.335 nan 8.270 nan 0.000 0.418 386 E N 1.758 122.021 120.200 0.106 0.000 2.603 386 E HA 0.052 4.409 4.350 0.010 0.000 0.211 386 E C -0.598 176.105 176.600 0.172 0.000 0.995 386 E CA -0.065 56.406 56.400 0.119 0.000 0.990 386 E CB 1.043 30.802 29.700 0.099 0.000 1.036 386 E HN 0.600 nan 8.360 nan 0.000 0.475 387 T N 4.086 118.796 114.554 0.259 0.000 2.778 387 T HA 0.035 4.391 4.350 0.010 0.000 0.282 387 T C -2.292 172.634 174.700 0.378 0.000 0.983 387 T CA -0.795 61.508 62.100 0.337 0.000 1.193 387 T CB 0.112 69.295 68.868 0.525 0.000 0.938 387 T HN -0.028 nan 8.240 nan 0.000 0.523 388 P HA 0.090 nan 4.420 nan 0.000 0.266 388 P C 0.591 178.025 177.300 0.224 0.000 1.193 388 P CA -0.131 63.078 63.100 0.182 0.000 0.770 388 P CB 0.396 32.162 31.700 0.109 0.000 0.836 389 A N 3.534 126.379 122.820 0.041 0.000 2.070 389 A HA -0.186 4.140 4.320 0.010 0.000 0.220 389 A C 1.601 179.148 177.584 -0.063 0.000 1.159 389 A CA 1.617 53.550 52.037 -0.173 0.000 0.656 389 A CB -0.982 17.925 19.000 -0.154 0.000 0.800 389 A HN 0.721 nan 8.150 nan 0.000 0.453 390 N N -0.687 118.032 118.700 0.032 0.000 2.398 390 N HA -0.021 4.725 4.740 0.010 0.000 0.188 390 N C -0.339 175.206 175.510 0.058 0.000 1.122 390 N CA 0.127 53.194 53.050 0.028 0.000 0.866 390 N CB -0.020 38.469 38.487 0.004 0.000 0.970 390 N HN 0.029 nan 8.380 nan 0.000 0.462 391 K N 1.638 122.129 120.400 0.152 0.000 2.350 391 K HA 0.045 4.371 4.320 0.010 0.000 0.279 391 K C 1.091 177.683 176.600 -0.013 0.000 1.027 391 K CA -0.193 56.127 56.287 0.055 0.000 0.969 391 K CB 1.431 33.943 32.500 0.021 0.000 0.954 391 K HN 0.165 nan 8.250 nan 0.000 0.474 392 R N 2.605 123.027 120.500 -0.130 0.000 2.139 392 R HA -0.146 4.200 4.340 0.010 0.000 0.243 392 R C 1.962 178.085 176.300 -0.296 0.000 1.145 392 R CA 1.231 57.208 56.100 -0.205 0.000 0.976 392 R CB -0.136 30.033 30.300 -0.219 0.000 0.866 392 R HN 0.688 nan 8.270 nan 0.000 0.449 393 I N 0.548 120.857 120.570 -0.435 0.000 2.335 393 I HA -0.335 3.841 4.170 0.010 0.000 0.251 393 I C 1.611 177.363 176.117 -0.608 0.000 1.129 393 I CA 1.478 62.349 61.300 -0.715 0.000 1.402 393 I CB -0.143 37.200 38.000 -1.096 0.000 1.069 393 I HN 0.362 nan 8.210 nan 0.000 0.424 394 H N 0.470 119.401 119.070 -0.232 0.000 2.421 394 H HA -0.130 4.432 4.556 0.010 0.000 0.298 394 H C 2.288 177.661 175.328 0.076 0.000 1.087 394 H CA 1.550 57.658 56.048 0.100 0.000 1.330 394 H CB -0.193 29.681 29.762 0.185 0.000 1.388 394 H HN 0.415 nan 8.280 nan 0.000 0.526 395 L N -0.083 121.141 121.223 0.002 0.000 2.156 395 L HA -0.119 4.227 4.340 0.010 0.000 0.208 395 L C 2.102 178.867 176.870 -0.174 0.000 1.095 395 L CA 0.495 55.248 54.840 -0.144 0.000 0.770 395 L CB -0.030 41.845 42.059 -0.307 0.000 0.914 395 L HN 0.188 nan 8.230 nan 0.000 0.439 396 I N -1.514 118.881 120.570 -0.292 0.000 2.731 396 I HA -0.093 4.083 4.170 0.010 0.000 0.260 396 I C 0.503 176.477 176.117 -0.239 0.000 1.138 396 I CA 0.927 61.951 61.300 -0.461 0.000 1.461 396 I CB -0.340 37.182 38.000 -0.796 0.000 1.128 396 I HN 0.110 nan 8.210 nan 0.000 0.438 397 Y N 1.679 122.062 120.300 0.140 0.000 2.635 397 Y HA 0.339 4.895 4.550 0.010 0.000 0.373 397 Y C 1.206 177.430 175.900 0.539 0.000 1.000 397 Y CA -1.432 56.934 58.100 0.443 0.000 1.219 397 Y CB -0.327 38.420 38.460 0.477 0.000 1.294 397 Y HN -0.057 nan 8.280 nan 0.000 0.612 398 S N -0.487 115.473 115.700 0.434 0.000 2.661 398 S HA 0.413 4.889 4.470 0.010 0.000 0.265 398 S C 0.517 175.325 174.600 0.346 0.000 1.225 398 S CA -0.635 57.797 58.200 0.387 0.000 0.986 398 S CB 0.821 64.153 63.200 0.220 0.000 1.008 398 S HN 0.522 nan 8.310 nan 0.000 0.565 399 L N 0.460 121.860 121.223 0.296 0.000 2.741 399 L HA 0.303 4.649 4.340 0.010 0.000 0.237 399 L C 0.696 177.626 176.870 0.101 0.000 1.178 399 L CA -0.180 54.784 54.840 0.206 0.000 0.973 399 L CB -0.352 41.823 42.059 0.193 0.000 1.255 399 L HN 0.618 nan 8.230 nan 0.000 0.498 400 E N 0.000 120.243 120.200 0.072 0.000 2.725 400 E HA 0.000 4.356 4.350 0.010 0.000 0.291 400 E CA 0.000 56.419 56.400 0.032 0.000 0.976 400 E CB 0.000 29.712 29.700 0.019 0.000 0.812 400 E HN 0.000 nan 8.360 nan 0.000 0.440