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 1s4o_1_B DATA FIRST_RESID 103 DATA SEQUENCE TKTTMDYITP SFXXXXXKPK ACYVTLVRNK ELKGLLSSIK YVENKINKKF DATA SEQUENCE PYPWVFLNDE PFTEEFKEAV TKAVSSEVKF GILPKEHWSY PEWINQTKAA DATA SEQUENCE EIRADAATKY IYGGSESYRH MCRYQSGFFW RHELLEEYDW YWRVEPDIKL DATA SEQUENCE YcDINYDVFK WMQENEKVYG FTVSIHEYEV TIPTLWQTSM DFIKKNPEYL DATA SEQUENCE DENNLMSFLS NDNGKTYNLc HFWSNFEIAN LNLWRSPAYR EYFDTLDHQG DATA SEQUENCE GFFYERWGDA PVHSIAAALF LPKDKIHYFS DIGYHHPPYD NcPLDKEVYN DATA SEQUENCE SNNcEcDQGN DFTFQGYScG KEYYDAQGLV KPKNWKKFRE 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 103 T HA 0.000 nan 4.350 nan 0.000 0.228 103 T C 0.000 174.701 174.700 0.002 0.000 1.109 103 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 103 T CB 0.000 68.873 68.868 0.009 0.000 0.612 104 K N 2.716 123.122 120.400 0.011 0.000 2.316 104 K HA 0.512 4.832 4.320 0.000 0.000 0.289 104 K C 0.623 177.275 176.600 0.086 0.000 1.070 104 K CA 0.163 56.439 56.287 -0.019 0.000 0.928 104 K CB 0.218 32.657 32.500 -0.101 0.000 1.039 104 K HN 0.874 nan 8.250 nan 0.000 0.480 105 T N 0.805 115.396 114.554 0.062 0.000 2.788 105 T HA 0.069 4.420 4.350 0.000 0.000 0.280 105 T C 1.334 176.163 174.700 0.216 0.000 0.984 105 T CA -0.455 61.721 62.100 0.127 0.000 0.972 105 T CB 1.197 70.106 68.868 0.070 0.000 1.039 105 T HN 0.526 nan 8.240 nan 0.000 0.530 106 T N 1.317 115.975 114.554 0.173 0.000 2.684 106 T HA -0.104 4.246 4.350 0.000 0.000 0.267 106 T C 1.999 176.771 174.700 0.120 0.000 1.036 106 T CA 1.375 63.551 62.100 0.127 0.000 1.148 106 T CB -0.341 68.534 68.868 0.012 0.000 0.863 106 T HN 0.453 nan 8.240 nan 0.000 0.436 107 M N 1.358 120.995 119.600 0.061 0.000 2.358 107 M HA -0.037 4.444 4.480 0.000 0.000 0.264 107 M C 1.520 177.795 176.300 -0.040 0.000 1.064 107 M CA 0.901 56.206 55.300 0.008 0.000 1.093 107 M CB -1.037 31.581 32.600 0.031 0.000 1.401 107 M HN 0.154 nan 8.290 nan 0.000 0.440 108 D N -0.836 119.541 120.400 -0.038 0.000 2.264 108 D HA -0.127 4.513 4.640 0.000 0.000 0.208 108 D C 1.598 177.735 176.300 -0.271 0.000 0.966 108 D CA 1.096 54.998 54.000 -0.164 0.000 0.864 108 D CB -0.171 40.495 40.800 -0.224 0.000 0.933 108 D HN 0.407 nan 8.370 nan 0.000 0.499 109 Y N -0.149 120.067 120.300 -0.141 0.000 2.544 109 Y HA 0.144 4.694 4.550 0.001 0.000 0.286 109 Y C 2.101 177.847 175.900 -0.256 0.000 1.141 109 Y CA 0.334 58.331 58.100 -0.170 0.000 1.299 109 Y CB 0.222 38.587 38.460 -0.159 0.000 1.030 109 Y HN -0.029 nan 8.280 nan 0.000 0.543 110 I N -1.903 118.545 120.570 -0.203 0.000 3.718 110 I HA -0.113 4.057 4.170 0.000 0.000 0.297 110 I C 2.276 177.953 176.117 -0.733 0.000 1.220 110 I CA 0.879 61.904 61.300 -0.459 0.000 1.381 110 I CB -0.370 37.350 38.000 -0.467 0.000 1.238 110 I HN 0.068 nan 8.210 nan 0.000 0.448 111 T N 0.100 114.322 114.554 -0.553 0.000 2.721 111 T HA -0.133 4.218 4.350 0.000 0.000 0.268 111 T C -0.411 174.114 174.700 -0.291 0.000 1.038 111 T CA 1.201 63.037 62.100 -0.441 0.000 1.145 111 T CB -2.222 66.584 68.868 -0.104 0.000 0.858 111 T HN 0.179 nan 8.240 nan 0.000 0.459 112 P HA -0.117 nan 4.420 nan 0.000 0.216 112 P C 1.884 179.125 177.300 -0.100 0.000 1.153 112 P CA 1.859 64.882 63.100 -0.129 0.000 0.858 112 P CB -0.427 31.196 31.700 -0.128 0.000 0.789 113 S N -2.336 113.237 115.700 -0.213 0.000 2.603 113 S HA -0.020 4.450 4.470 0.000 0.000 0.229 113 S C 0.768 175.472 174.600 0.174 0.000 0.972 113 S CA 0.028 58.171 58.200 -0.095 0.000 0.935 113 S CB -0.958 62.065 63.200 -0.295 0.000 0.769 113 S HN -0.161 nan 8.310 nan 0.000 0.536 121 P HA 0.113 nan 4.420 nan 0.000 0.272 121 P C -1.030 176.429 177.300 0.265 0.000 1.223 121 P CA -0.323 62.910 63.100 0.223 0.000 0.784 121 P CB 0.564 32.309 31.700 0.076 0.000 0.923 122 K N 1.215 121.806 120.400 0.318 0.000 2.278 122 K HA 0.530 4.850 4.320 0.000 0.000 0.289 122 K C 0.031 176.829 176.600 0.331 0.000 1.080 122 K CA -0.026 56.468 56.287 0.344 0.000 0.934 122 K CB 0.371 33.039 32.500 0.280 0.000 1.093 122 K HN 0.620 nan 8.250 nan 0.000 0.459 123 A N 1.880 124.715 122.820 0.024 0.000 2.566 123 A HA 0.750 5.070 4.320 0.000 0.000 0.292 123 A C -0.794 176.215 177.584 -0.959 0.000 1.112 123 A CA -0.782 50.850 52.037 -0.674 0.000 0.707 123 A CB 1.221 19.083 19.000 -1.896 0.000 1.302 123 A HN 0.848 nan 8.150 nan 0.000 0.409 124 C N -1.509 117.174 119.300 -1.027 0.000 3.239 124 C HA 0.850 5.310 4.460 0.000 0.000 0.317 124 C C -1.248 173.460 174.990 -0.469 0.000 1.310 124 C CA -1.197 57.353 59.018 -0.779 0.000 1.371 124 C CB -0.129 27.044 27.740 -0.946 0.000 1.714 124 C HN 0.835 nan 8.230 nan 0.000 0.473 125 Y N 0.418 120.505 120.300 -0.354 0.000 2.316 125 Y HA 0.648 5.199 4.550 0.000 0.000 0.324 125 Y C 0.566 176.243 175.900 -0.371 0.000 1.267 125 Y CA -0.348 57.411 58.100 -0.567 0.000 1.311 125 Y CB 1.106 38.578 38.460 -1.646 0.000 1.267 125 Y HN 0.757 nan 8.280 nan 0.000 0.516 126 V N 1.662 121.561 119.914 -0.026 0.000 2.668 126 V HA 0.577 4.698 4.120 0.000 0.000 0.304 126 V C -1.161 175.001 176.094 0.114 0.000 1.071 126 V CA -0.224 62.130 62.300 0.089 0.000 0.894 126 V CB 2.032 33.972 31.823 0.196 0.000 1.008 126 V HN 0.840 nan 8.190 nan 0.000 0.425 127 T N 8.028 122.663 114.554 0.134 0.000 2.890 127 T HA 0.413 4.763 4.350 0.000 0.000 0.295 127 T C -0.756 174.104 174.700 0.267 0.000 0.993 127 T CA -0.260 61.968 62.100 0.212 0.000 0.979 127 T CB 1.210 70.243 68.868 0.276 0.000 0.967 127 T HN 0.658 nan 8.240 nan 0.000 0.441 128 L N 5.256 126.617 121.223 0.229 0.000 2.305 128 L HA 0.852 5.192 4.340 0.000 0.000 0.281 128 L C -0.771 176.232 176.870 0.222 0.000 1.085 128 L CA -0.237 54.725 54.840 0.203 0.000 0.813 128 L CB 1.007 43.176 42.059 0.184 0.000 1.157 128 L HN 0.487 nan 8.230 nan 0.000 0.436 129 V N 5.750 125.792 119.914 0.214 0.000 3.225 129 V HA 0.469 4.589 4.120 0.000 0.000 0.293 129 V C -0.936 175.206 176.094 0.080 0.000 1.405 129 V CA -0.736 61.703 62.300 0.231 0.000 1.038 129 V CB 2.835 34.913 31.823 0.425 0.000 1.123 129 V HN 0.878 nan 8.190 nan 0.000 0.447 130 R N 2.730 123.271 120.500 0.068 0.000 2.536 130 R HA 0.475 4.815 4.340 0.000 0.000 0.279 130 R C 0.932 177.221 176.300 -0.018 0.000 1.001 130 R CA -0.618 55.452 56.100 -0.049 0.000 1.027 130 R CB 0.782 31.082 30.300 -0.001 0.000 1.096 130 R HN 0.793 nan 8.270 nan 0.000 0.502 131 N N 1.483 120.101 118.700 -0.136 0.000 2.166 131 N HA -0.156 4.585 4.740 0.000 0.000 0.186 131 N C 0.569 176.162 175.510 0.139 0.000 1.019 131 N CA 1.319 54.341 53.050 -0.046 0.000 0.856 131 N CB 0.137 38.572 38.487 -0.086 0.000 0.993 131 N HN 0.372 nan 8.380 nan 0.000 0.426 132 K N 1.287 121.733 120.400 0.077 0.000 2.569 132 K HA 0.009 4.330 4.320 0.000 0.000 0.193 132 K C 0.194 176.865 176.600 0.120 0.000 1.026 132 K CA 0.391 56.732 56.287 0.091 0.000 1.093 132 K CB 0.107 32.641 32.500 0.057 0.000 0.849 132 K HN 0.401 nan 8.250 nan 0.000 0.509 133 E N 0.374 120.679 120.200 0.174 0.000 2.558 133 E HA -0.008 4.342 4.350 0.000 0.000 0.205 133 E C 1.034 177.747 176.600 0.189 0.000 1.006 133 E CA -0.172 56.333 56.400 0.174 0.000 0.961 133 E CB 0.256 30.070 29.700 0.190 0.000 1.044 133 E HN 0.025 nan 8.360 nan 0.000 0.465 134 L N 1.739 123.080 121.223 0.196 0.000 2.013 134 L HA -0.248 4.093 4.340 0.000 0.000 0.212 134 L C 1.853 178.708 176.870 -0.026 0.000 1.073 134 L CA 2.043 56.922 54.840 0.065 0.000 0.753 134 L CB -0.150 41.927 42.059 0.030 0.000 0.890 134 L HN -0.040 nan 8.230 nan 0.000 0.432 135 K N -0.953 119.451 120.400 0.007 0.000 2.097 135 K HA -0.067 4.253 4.320 0.000 0.000 0.206 135 K C 1.976 178.585 176.600 0.014 0.000 1.049 135 K CA 1.163 57.446 56.287 -0.008 0.000 0.933 135 K CB -0.643 31.860 32.500 0.005 0.000 0.717 135 K HN 0.562 nan 8.250 nan 0.000 0.442 136 G N 1.493 110.325 108.800 0.053 0.000 2.421 136 G HA2 -0.188 3.773 3.960 0.000 0.000 0.217 136 G HA3 -0.188 3.773 3.960 0.000 0.000 0.217 136 G C 1.414 176.369 174.900 0.091 0.000 1.143 136 G CA 0.069 45.216 45.100 0.079 0.000 0.784 136 G HN 0.106 nan 8.290 nan 0.000 0.541 137 L N 0.037 121.306 121.223 0.078 0.000 2.027 137 L HA 0.083 4.423 4.340 0.000 0.000 0.206 137 L C 2.856 179.714 176.870 -0.020 0.000 1.074 137 L CA 1.047 55.930 54.840 0.072 0.000 0.745 137 L CB -0.261 41.836 42.059 0.063 0.000 0.898 137 L HN 0.207 nan 8.230 nan 0.000 0.433 138 L N -0.916 120.248 121.223 -0.098 0.000 2.079 138 L HA -0.250 4.090 4.340 0.000 0.000 0.210 138 L C 2.788 179.622 176.870 -0.060 0.000 1.081 138 L CA 1.299 56.058 54.840 -0.136 0.000 0.752 138 L CB -0.557 41.407 42.059 -0.157 0.000 0.896 138 L HN 0.289 nan 8.230 nan 0.000 0.433 139 S N -0.607 115.093 115.700 0.000 0.000 2.348 139 S HA -0.193 4.278 4.470 0.000 0.000 0.221 139 S C 2.234 176.931 174.600 0.161 0.000 1.033 139 S CA 1.821 60.051 58.200 0.050 0.000 1.010 139 S CB -0.097 63.165 63.200 0.103 0.000 0.891 139 S HN 0.420 nan 8.310 nan 0.000 0.442 140 S N 1.555 117.378 115.700 0.205 0.000 2.365 140 S HA -0.079 4.391 4.470 0.000 0.000 0.225 140 S C 1.782 176.532 174.600 0.250 0.000 1.039 140 S CA 1.629 60.000 58.200 0.284 0.000 1.033 140 S CB -0.585 62.769 63.200 0.258 0.000 0.887 140 S HN 0.527 nan 8.310 nan 0.000 0.447 141 I N 1.442 122.083 120.570 0.118 0.000 2.163 141 I HA -0.273 3.897 4.170 0.000 0.000 0.243 141 I C 2.568 178.710 176.117 0.042 0.000 1.085 141 I CA 1.434 62.757 61.300 0.039 0.000 1.347 141 I CB -0.339 37.534 38.000 -0.211 0.000 1.044 141 I HN 0.283 nan 8.210 nan 0.000 0.408 142 K N 0.368 120.752 120.400 -0.026 0.000 2.103 142 K HA -0.241 4.080 4.320 0.000 0.000 0.207 142 K C 2.208 178.759 176.600 -0.082 0.000 1.048 142 K CA 1.740 57.969 56.287 -0.096 0.000 0.930 142 K CB -0.209 32.178 32.500 -0.189 0.000 0.716 142 K HN 0.164 nan 8.250 nan 0.000 0.444 143 Y N 0.230 120.531 120.300 0.003 0.000 2.163 143 Y HA -0.205 4.345 4.550 0.000 0.000 0.288 143 Y C 2.259 178.151 175.900 -0.013 0.000 1.136 143 Y CA 1.203 59.305 58.100 0.003 0.000 1.147 143 Y CB -0.416 38.053 38.460 0.016 0.000 0.987 143 Y HN -0.152 nan 8.280 nan 0.000 0.509 144 V N -0.100 119.895 119.914 0.136 0.000 2.343 144 V HA -0.241 3.879 4.120 0.000 0.000 0.247 144 V C 2.269 178.323 176.094 -0.067 0.000 1.051 144 V CA 1.853 64.107 62.300 -0.076 0.000 1.036 144 V CB -0.432 31.222 31.823 -0.281 0.000 0.654 144 V HN 0.351 nan 8.190 nan 0.000 0.451 145 E N 0.497 120.700 120.200 0.004 0.000 2.017 145 E HA -0.180 4.170 4.350 0.000 0.000 0.193 145 E C 2.163 178.761 176.600 -0.003 0.000 0.997 145 E CA 1.307 57.709 56.400 0.003 0.000 0.804 145 E CB -0.551 29.149 29.700 -0.000 0.000 0.757 145 E HN 0.578 nan 8.360 nan 0.000 0.448 146 N N 0.723 119.420 118.700 -0.005 0.000 2.166 146 N HA -0.115 4.625 4.740 0.000 0.000 0.186 146 N C 1.511 177.034 175.510 0.022 0.000 1.019 146 N CA 0.886 53.933 53.050 -0.004 0.000 0.856 146 N CB -0.009 38.463 38.487 -0.025 0.000 0.993 146 N HN 0.063 nan 8.380 nan 0.000 0.426 147 K N 0.229 120.659 120.400 0.051 0.000 2.361 147 K HA 0.199 4.519 4.320 0.000 0.000 0.196 147 K C 1.617 178.254 176.600 0.062 0.000 1.039 147 K CA 0.162 56.490 56.287 0.068 0.000 1.001 147 K CB 0.850 33.416 32.500 0.110 0.000 0.795 147 K HN 0.279 nan 8.250 nan 0.000 0.495 148 I N -1.513 119.085 120.570 0.046 0.000 5.221 148 I HA -0.035 4.136 4.170 0.000 0.000 0.332 148 I C 0.980 177.172 176.117 0.125 0.000 1.170 148 I CA 0.178 61.540 61.300 0.104 0.000 1.501 148 I CB 0.457 38.533 38.000 0.126 0.000 1.706 148 I HN -0.130 nan 8.210 nan 0.000 0.564 149 N N 2.292 121.035 118.700 0.072 0.000 2.244 149 N HA -0.202 4.539 4.740 0.000 0.000 0.183 149 N C 1.689 177.252 175.510 0.087 0.000 1.016 149 N CA 1.959 55.091 53.050 0.136 0.000 0.866 149 N CB -0.062 38.462 38.487 0.061 0.000 0.980 149 N HN 0.484 nan 8.380 nan 0.000 0.430 150 K N -0.120 120.292 120.400 0.019 0.000 2.288 150 K HA -0.068 4.252 4.320 0.000 0.000 0.201 150 K C 1.902 178.452 176.600 -0.083 0.000 1.048 150 K CA 0.923 57.200 56.287 -0.016 0.000 0.956 150 K CB 0.025 32.509 32.500 -0.027 0.000 0.746 150 K HN 0.055 nan 8.250 nan 0.000 0.461 151 K N 0.141 120.448 120.400 -0.156 0.000 2.098 151 K HA 0.030 4.350 4.320 0.000 0.000 0.203 151 K C -0.504 175.717 176.600 -0.631 0.000 1.051 151 K CA 0.556 56.579 56.287 -0.439 0.000 0.957 151 K CB 0.299 32.453 32.500 -0.577 0.000 0.738 151 K HN 0.113 nan 8.250 nan 0.000 0.447 152 F N 2.724 122.727 119.950 0.087 0.000 2.686 152 F HA 0.337 4.864 4.527 0.000 0.000 0.365 152 F C -2.401 173.496 175.800 0.163 0.000 1.196 152 F CA -2.940 55.134 58.000 0.123 0.000 1.198 152 F CB 1.314 40.436 39.000 0.203 0.000 1.454 152 F HN -0.055 nan 8.300 nan 0.000 0.539 153 P HA 0.086 nan 4.420 nan 0.000 0.267 153 P C -1.217 176.049 177.300 -0.057 0.000 1.205 153 P CA 0.316 63.486 63.100 0.117 0.000 0.765 153 P CB 0.962 32.684 31.700 0.037 0.000 0.828 154 Y N 3.038 123.460 120.300 0.204 0.000 2.534 154 Y HA 0.334 4.885 4.550 0.001 0.000 0.345 154 Y C -1.964 174.007 175.900 0.119 0.000 1.031 154 Y CA -2.375 55.761 58.100 0.060 0.000 1.022 154 Y CB 2.331 40.711 38.460 -0.133 0.000 1.292 154 Y HN 0.308 nan 8.280 nan 0.000 0.459 155 P HA -0.093 nan 4.420 nan 0.000 0.266 155 P C -0.767 176.669 177.300 0.227 0.000 1.195 155 P CA 0.258 63.473 63.100 0.192 0.000 0.768 155 P CB 0.973 32.766 31.700 0.155 0.000 0.838 156 W N 4.322 125.688 121.300 0.110 0.000 2.471 156 W HA 0.350 5.010 4.660 0.000 0.000 0.318 156 W C -1.582 174.845 176.519 -0.154 0.000 1.034 156 W CA -0.690 56.656 57.345 0.003 0.000 1.224 156 W CB 1.500 30.940 29.460 -0.033 0.000 1.335 156 W HN 0.014 nan 8.180 nan 0.000 0.452 157 V N 7.494 127.527 119.914 0.197 0.000 2.394 157 V HA 0.378 4.498 4.120 0.000 0.000 0.282 157 V C -0.525 175.552 176.094 -0.027 0.000 1.031 157 V CA -0.400 61.970 62.300 0.115 0.000 0.881 157 V CB 0.943 32.861 31.823 0.157 0.000 0.982 157 V HN 0.219 nan 8.190 nan 0.000 0.451 158 F N 5.193 125.205 119.950 0.103 0.000 2.482 158 F HA 0.698 5.226 4.527 0.000 0.000 0.331 158 F C -0.028 175.987 175.800 0.358 0.000 1.115 158 F CA -0.563 57.547 58.000 0.184 0.000 0.955 158 F CB 1.524 40.505 39.000 -0.032 0.000 1.136 158 F HN 0.179 nan 8.300 nan 0.000 0.452 159 L N 2.935 124.468 121.223 0.516 0.000 2.341 159 L HA 0.642 4.982 4.340 0.000 0.000 0.267 159 L C -0.790 176.109 176.870 0.047 0.000 1.009 159 L CA -0.949 54.039 54.840 0.248 0.000 0.819 159 L CB 2.308 44.401 42.059 0.056 0.000 1.323 159 L HN 0.565 nan 8.230 nan 0.000 0.425 160 N N 0.058 118.524 118.700 -0.390 0.000 2.446 160 N HA 0.092 4.832 4.740 0.000 0.000 0.272 160 N C -0.275 174.782 175.510 -0.755 0.000 1.127 160 N CA -0.462 52.144 53.050 -0.740 0.000 0.896 160 N CB 2.010 39.600 38.487 -1.495 0.000 1.658 160 N HN 0.704 nan 8.380 nan 0.000 0.483 161 D N 0.542 120.373 120.400 -0.948 0.000 2.312 161 D HA -0.041 4.599 4.640 0.000 0.000 0.211 161 D C -0.304 175.573 176.300 -0.706 0.000 0.964 161 D CA 1.123 54.482 54.000 -1.069 0.000 0.877 161 D CB 0.766 40.396 40.800 -1.949 0.000 0.924 161 D HN 0.554 nan 8.370 nan 0.000 0.515 162 E N 0.618 120.435 120.200 -0.639 0.000 2.281 162 E HA 0.364 4.715 4.350 0.000 0.000 0.262 162 E C -2.536 173.748 176.600 -0.527 0.000 0.933 162 E CA -2.447 53.665 56.400 -0.480 0.000 0.809 162 E CB 2.351 31.813 29.700 -0.397 0.000 1.242 162 E HN -0.005 nan 8.360 nan 0.000 0.418 163 P HA 0.060 nan 4.420 nan 0.000 0.271 163 P C -0.829 176.245 177.300 -0.376 0.000 1.216 163 P CA 0.075 62.980 63.100 -0.325 0.000 0.776 163 P CB 0.350 31.942 31.700 -0.180 0.000 0.881 164 F N 1.158 120.945 119.950 -0.272 0.000 2.418 164 F HA 0.152 4.679 4.527 0.000 0.000 0.341 164 F C 1.832 177.471 175.800 -0.268 0.000 1.120 164 F CA 0.367 58.129 58.000 -0.397 0.000 1.232 164 F CB 0.159 38.879 39.000 -0.467 0.000 1.175 164 F HN 0.257 nan 8.300 nan 0.000 0.569 165 T N -1.030 113.526 114.554 0.003 0.000 2.849 165 T HA 0.180 4.531 4.350 0.000 0.000 0.284 165 T C 0.946 175.639 174.700 -0.010 0.000 1.004 165 T CA -0.651 61.447 62.100 -0.004 0.000 1.021 165 T CB 1.156 70.033 68.868 0.016 0.000 1.013 165 T HN 0.564 nan 8.240 nan 0.000 0.527 166 E N 0.015 120.190 120.200 -0.042 0.000 2.150 166 E HA -0.102 4.249 4.350 0.000 0.000 0.193 166 E C 2.016 178.572 176.600 -0.073 0.000 0.985 166 E CA 1.222 57.577 56.400 -0.075 0.000 0.814 166 E CB -0.193 29.471 29.700 -0.061 0.000 0.752 166 E HN 0.893 nan 8.360 nan 0.000 0.466 167 E N -0.968 119.211 120.200 -0.035 0.000 2.077 167 E HA -0.206 4.144 4.350 0.000 0.000 0.193 167 E C 1.821 178.381 176.600 -0.067 0.000 0.989 167 E CA 0.897 57.271 56.400 -0.044 0.000 0.800 167 E CB -0.215 29.476 29.700 -0.015 0.000 0.746 167 E HN 0.316 nan 8.360 nan 0.000 0.452 168 F N 1.633 121.479 119.950 -0.174 0.000 2.051 168 F HA -0.138 4.389 4.527 0.000 0.000 0.296 168 F C 2.162 177.724 175.800 -0.398 0.000 1.122 168 F CA 1.744 59.604 58.000 -0.232 0.000 1.201 168 F CB -0.063 38.843 39.000 -0.157 0.000 0.978 168 F HN -0.137 nan 8.300 nan 0.000 0.472 169 K N -0.058 120.182 120.400 -0.268 0.000 2.103 169 K HA -0.239 4.082 4.320 0.000 0.000 0.207 169 K C 2.141 178.528 176.600 -0.354 0.000 1.048 169 K CA 1.773 57.654 56.287 -0.676 0.000 0.930 169 K CB -0.337 31.616 32.500 -0.912 0.000 0.716 169 K HN 0.414 nan 8.250 nan 0.000 0.444 170 E N 0.468 120.520 120.200 -0.247 0.000 2.031 170 E HA -0.199 4.151 4.350 0.000 0.000 0.193 170 E C 1.978 178.463 176.600 -0.192 0.000 0.994 170 E CA 1.113 57.413 56.400 -0.168 0.000 0.800 170 E CB -0.033 29.591 29.700 -0.127 0.000 0.752 170 E HN 0.329 nan 8.360 nan 0.000 0.447 171 A N 0.350 123.018 122.820 -0.253 0.000 1.877 171 A HA -0.153 4.167 4.320 0.000 0.000 0.216 171 A C 2.403 179.785 177.584 -0.336 0.000 1.186 171 A CA 1.518 53.389 52.037 -0.276 0.000 0.620 171 A CB -0.690 18.121 19.000 -0.315 0.000 0.822 171 A HN 0.222 nan 8.150 nan 0.000 0.443 172 V N -0.210 119.418 119.914 -0.478 0.000 2.358 172 V HA -0.216 3.905 4.120 0.000 0.000 0.246 172 V C 2.745 178.652 176.094 -0.311 0.000 1.047 172 V CA 2.434 64.410 62.300 -0.540 0.000 1.035 172 V CB -1.289 30.030 31.823 -0.839 0.000 0.658 172 V HN 0.618 nan 8.190 nan 0.000 0.452 173 T N -0.319 114.153 114.554 -0.137 0.000 2.720 173 T HA -0.223 4.127 4.350 0.000 0.000 0.268 173 T C 1.902 176.556 174.700 -0.077 0.000 1.037 173 T CA 1.502 63.576 62.100 -0.042 0.000 1.144 173 T CB -0.213 68.678 68.868 0.038 0.000 0.864 173 T HN 0.471 nan 8.240 nan 0.000 0.444 174 K N 0.926 121.264 120.400 -0.105 0.000 2.103 174 K HA 0.150 4.470 4.320 0.000 0.000 0.204 174 K C 2.648 179.187 176.600 -0.101 0.000 1.052 174 K CA 0.982 57.215 56.287 -0.090 0.000 0.945 174 K CB -0.175 32.268 32.500 -0.094 0.000 0.722 174 K HN 0.283 nan 8.250 nan 0.000 0.443 175 A N 1.210 123.941 122.820 -0.148 0.000 1.968 175 A HA -0.008 4.312 4.320 0.000 0.000 0.217 175 A C 1.071 178.586 177.584 -0.115 0.000 1.169 175 A CA 0.574 52.523 52.037 -0.147 0.000 0.638 175 A CB 0.044 18.921 19.000 -0.206 0.000 0.812 175 A HN 0.027 nan 8.150 nan 0.000 0.446 176 V N 1.564 121.408 119.914 -0.116 0.000 2.461 176 V HA 0.173 4.293 4.120 0.000 0.000 0.275 176 V C 1.551 177.656 176.094 0.019 0.000 1.047 176 V CA 0.507 62.789 62.300 -0.030 0.000 0.955 176 V CB 1.230 33.045 31.823 -0.014 0.000 0.988 176 V HN 0.611 nan 8.190 nan 0.000 0.471 177 S N 2.793 118.522 115.700 0.047 0.000 2.489 177 S HA -0.010 4.460 4.470 0.000 0.000 0.228 177 S C 0.979 175.620 174.600 0.069 0.000 0.995 177 S CA 0.368 58.593 58.200 0.042 0.000 0.934 177 S CB -0.039 63.179 63.200 0.030 0.000 0.771 177 S HN 0.825 nan 8.310 nan 0.000 0.522 178 S N 0.603 116.376 115.700 0.122 0.000 2.719 178 S HA 0.432 4.902 4.470 0.000 0.000 0.285 178 S C -0.230 174.452 174.600 0.137 0.000 1.137 178 S CA -0.886 57.397 58.200 0.137 0.000 1.012 178 S CB 0.523 63.847 63.200 0.207 0.000 1.134 178 S HN 0.454 nan 8.310 nan 0.000 0.544 179 E N 0.280 120.561 120.200 0.135 0.000 2.384 179 E HA 0.339 4.690 4.350 0.000 0.000 0.266 179 E C -0.444 176.245 176.600 0.148 0.000 1.012 179 E CA -0.661 55.812 56.400 0.121 0.000 0.901 179 E CB 0.635 30.405 29.700 0.117 0.000 0.967 179 E HN 0.580 nan 8.360 nan 0.000 0.435 180 V N 1.336 121.296 119.914 0.077 0.000 2.667 180 V HA 0.640 4.760 4.120 0.000 0.000 0.308 180 V C -0.911 175.112 176.094 -0.118 0.000 1.048 180 V CA -0.859 61.444 62.300 0.005 0.000 0.928 180 V CB 1.711 33.430 31.823 -0.174 0.000 1.004 180 V HN 0.618 nan 8.190 nan 0.000 0.444 181 K N 3.611 123.921 120.400 -0.151 0.000 2.443 181 K HA 0.654 4.974 4.320 0.000 0.000 0.252 181 K C -1.859 174.608 176.600 -0.222 0.000 0.933 181 K CA -0.260 55.970 56.287 -0.096 0.000 0.792 181 K CB 2.361 34.927 32.500 0.111 0.000 1.185 181 K HN 0.635 nan 8.250 nan 0.000 0.425 182 F N 0.721 120.798 119.950 0.212 0.000 2.436 182 F HA 0.564 5.092 4.527 0.000 0.000 0.340 182 F C 0.827 176.796 175.800 0.282 0.000 1.113 182 F CA -0.546 57.593 58.000 0.233 0.000 1.022 182 F CB 2.149 41.219 39.000 0.117 0.000 1.128 182 F HN 0.580 nan 8.300 nan 0.000 0.466 183 G N 2.930 112.024 108.800 0.489 0.000 2.563 183 G HA2 0.666 4.627 3.960 0.000 0.000 0.302 183 G HA3 0.666 4.627 3.960 0.000 0.000 0.302 183 G C -1.870 173.159 174.900 0.215 0.000 1.301 183 G CA -0.728 44.567 45.100 0.324 0.000 0.965 183 G HN 0.694 nan 8.290 nan 0.000 0.480 184 I N 0.428 121.099 120.570 0.169 0.000 2.607 184 I HA 0.543 4.714 4.170 0.000 0.000 0.305 184 I C -0.337 175.847 176.117 0.111 0.000 0.995 184 I CA -1.303 59.990 61.300 -0.012 0.000 1.148 184 I CB 1.600 39.550 38.000 -0.082 0.000 1.323 184 I HN 0.268 nan 8.210 nan 0.000 0.461 185 L N 6.577 127.755 121.223 -0.075 0.000 2.350 185 L HA 0.433 4.773 4.340 0.000 0.000 0.275 185 L C -2.239 174.578 176.870 -0.089 0.000 1.099 185 L CA -1.796 53.043 54.840 -0.002 0.000 0.808 185 L CB 0.096 42.012 42.059 -0.237 0.000 1.149 185 L HN 0.399 nan 8.230 nan 0.000 0.442 186 P HA 0.093 nan 4.420 nan 0.000 0.271 186 P C 0.070 177.219 177.300 -0.252 0.000 1.216 186 P CA -0.218 62.712 63.100 -0.284 0.000 0.771 186 P CB 0.613 31.966 31.700 -0.578 0.000 0.864 187 K N 2.339 122.618 120.400 -0.202 0.000 2.281 187 K HA -0.171 4.150 4.320 0.000 0.000 0.203 187 K C 1.484 177.994 176.600 -0.149 0.000 1.046 187 K CA 1.136 57.334 56.287 -0.148 0.000 0.938 187 K CB 0.063 32.486 32.500 -0.129 0.000 0.737 187 K HN 0.615 nan 8.250 nan 0.000 0.458 188 E N 0.142 120.201 120.200 -0.235 0.000 2.482 188 E HA -0.160 4.190 4.350 0.000 0.000 0.196 188 E C 0.511 176.969 176.600 -0.237 0.000 1.047 188 E CA 1.088 57.362 56.400 -0.210 0.000 0.869 188 E CB -0.230 29.344 29.700 -0.210 0.000 0.836 188 E HN 0.593 nan 8.360 nan 0.000 0.520 189 H N -1.346 117.488 119.070 -0.394 0.000 2.542 189 H HA 0.154 4.710 4.556 0.000 0.000 0.283 189 H C -0.378 174.935 175.328 -0.026 0.000 1.059 189 H CA -0.426 55.234 56.048 -0.647 0.000 1.162 189 H CB 0.417 29.912 29.762 -0.445 0.000 1.539 189 H HN 0.147 nan 8.280 nan 0.000 0.543 190 W N 2.233 123.435 121.300 -0.165 0.000 1.169 190 W HA 0.208 4.868 4.660 0.001 0.000 0.318 190 W C -1.356 174.886 176.519 -0.461 0.000 0.906 190 W CA -0.311 56.888 57.345 -0.242 0.000 1.379 190 W CB 0.693 29.981 29.460 -0.287 0.000 1.491 190 W HN 0.052 nan 8.180 nan 0.000 0.459 191 S N 0.334 115.823 115.700 -0.352 0.000 2.597 191 S HA 0.399 4.870 4.470 0.000 0.000 0.274 191 S C -1.349 173.095 174.600 -0.261 0.000 1.132 191 S CA -0.679 57.266 58.200 -0.425 0.000 0.835 191 S CB 1.293 64.370 63.200 -0.204 0.000 1.092 191 S HN 0.071 nan 8.310 nan 0.000 0.457 192 Y N 2.689 122.895 120.300 -0.156 0.000 2.632 192 Y HA 0.323 4.873 4.550 0.000 0.000 0.329 192 Y C -1.535 174.114 175.900 -0.420 0.000 1.174 192 Y CA -0.729 57.122 58.100 -0.416 0.000 1.469 192 Y CB -0.027 38.149 38.460 -0.473 0.000 1.242 192 Y HN 0.472 nan 8.280 nan 0.000 0.540 193 P HA 0.017 nan 4.420 nan 0.000 0.272 193 P C 0.146 177.022 177.300 -0.707 0.000 1.230 193 P CA -0.302 62.340 63.100 -0.762 0.000 0.788 193 P CB 1.132 31.883 31.700 -1.582 0.000 0.949 194 E N 1.118 121.041 120.200 -0.461 0.000 2.209 194 E HA -0.213 4.137 4.350 0.000 0.000 0.196 194 E C 1.434 177.993 176.600 -0.069 0.000 0.993 194 E CA 1.446 57.748 56.400 -0.163 0.000 0.819 194 E CB -1.253 28.463 29.700 0.028 0.000 0.745 194 E HN 0.684 nan 8.360 nan 0.000 0.477 195 W N 0.405 121.729 121.300 0.039 0.000 3.256 195 W HA 0.397 5.057 4.660 0.000 0.000 0.269 195 W C -0.262 176.290 176.519 0.055 0.000 1.310 195 W CA -0.729 56.651 57.345 0.059 0.000 1.673 195 W CB 0.097 29.616 29.460 0.098 0.000 1.115 195 W HN -0.219 nan 8.180 nan 0.000 0.686 196 I N 3.169 123.598 120.570 -0.235 0.000 2.365 196 I HA 0.049 4.219 4.170 0.000 0.000 0.291 196 I C 0.131 176.212 176.117 -0.060 0.000 1.004 196 I CA -0.966 60.256 61.300 -0.131 0.000 1.311 196 I CB 0.513 38.262 38.000 -0.418 0.000 1.401 196 I HN 0.021 nan 8.210 nan 0.000 0.491 197 N N 6.256 125.054 118.700 0.163 0.000 2.402 197 N HA 0.057 4.797 4.740 0.000 0.000 0.259 197 N C 0.861 176.346 175.510 -0.043 0.000 1.167 197 N CA 0.203 53.291 53.050 0.062 0.000 0.949 197 N CB 0.651 39.191 38.487 0.088 0.000 1.212 197 N HN 0.482 nan 8.380 nan 0.000 0.493 198 Q N 0.985 120.644 119.800 -0.235 0.000 2.226 198 Q HA -0.130 4.210 4.340 0.000 0.000 0.204 198 Q C 1.499 177.375 176.000 -0.207 0.000 0.975 198 Q CA 1.885 57.450 55.803 -0.397 0.000 0.866 198 Q CB 0.094 28.509 28.738 -0.538 0.000 0.915 198 Q HN 0.778 nan 8.270 nan 0.000 0.440 199 T N -1.019 113.464 114.554 -0.119 0.000 2.857 199 T HA -0.125 4.225 4.350 0.000 0.000 0.266 199 T C 1.752 176.424 174.700 -0.046 0.000 1.048 199 T CA 1.101 63.157 62.100 -0.073 0.000 1.139 199 T CB -0.097 68.739 68.868 -0.054 0.000 0.874 199 T HN 0.174 nan 8.240 nan 0.000 0.455 200 K N 1.655 122.031 120.400 -0.039 0.000 2.057 200 K HA 0.053 4.373 4.320 0.000 0.000 0.207 200 K C 2.583 179.198 176.600 0.025 0.000 1.049 200 K CA 1.190 57.453 56.287 -0.041 0.000 0.931 200 K CB -0.628 31.800 32.500 -0.119 0.000 0.714 200 K HN 0.384 nan 8.250 nan 0.000 0.440 201 A N 1.049 123.919 122.820 0.084 0.000 1.898 201 A HA -0.049 4.272 4.320 0.000 0.000 0.216 201 A C 2.348 179.972 177.584 0.067 0.000 1.181 201 A CA 1.705 53.823 52.037 0.135 0.000 0.620 201 A CB -0.800 18.233 19.000 0.056 0.000 0.819 201 A HN 0.497 nan 8.150 nan 0.000 0.442 202 A N -0.034 122.786 122.820 0.001 0.000 1.902 202 A HA -0.186 4.134 4.320 0.000 0.000 0.217 202 A C 1.913 179.510 177.584 0.023 0.000 1.181 202 A CA 1.683 53.727 52.037 0.011 0.000 0.623 202 A CB -0.524 18.465 19.000 -0.018 0.000 0.818 202 A HN 0.649 nan 8.150 nan 0.000 0.443 203 E N -0.387 119.821 120.200 0.013 0.000 2.072 203 E HA -0.141 4.210 4.350 0.000 0.000 0.191 203 E C 1.861 178.478 176.600 0.028 0.000 0.985 203 E CA 0.963 57.370 56.400 0.012 0.000 0.801 203 E CB -0.227 29.473 29.700 -0.001 0.000 0.750 203 E HN 0.502 nan 8.360 nan 0.000 0.452 204 I N 1.308 121.908 120.570 0.050 0.000 2.163 204 I HA -0.264 3.906 4.170 0.000 0.000 0.243 204 I C 2.317 178.477 176.117 0.071 0.000 1.085 204 I CA 1.486 62.832 61.300 0.078 0.000 1.347 204 I CB -0.942 37.137 38.000 0.132 0.000 1.044 204 I HN 0.109 nan 8.210 nan 0.000 0.408 205 R N 0.496 121.039 120.500 0.072 0.000 2.073 205 R HA -0.105 4.235 4.340 0.000 0.000 0.234 205 R C 2.343 178.646 176.300 0.006 0.000 1.134 205 R CA 1.544 57.673 56.100 0.049 0.000 0.952 205 R CB -0.443 29.902 30.300 0.075 0.000 0.850 205 R HN 0.360 nan 8.270 nan 0.000 0.433 206 A N 1.171 123.999 122.820 0.013 0.000 1.933 206 A HA -0.241 4.079 4.320 0.000 0.000 0.218 206 A C 1.777 179.353 177.584 -0.014 0.000 1.175 206 A CA 1.988 54.025 52.037 -0.000 0.000 0.628 206 A CB -0.490 18.513 19.000 0.006 0.000 0.814 206 A HN 0.366 nan 8.150 nan 0.000 0.444 207 D N -0.491 119.905 120.400 -0.007 0.000 2.123 207 D HA 0.068 4.709 4.640 0.000 0.000 0.200 207 D C 1.781 178.056 176.300 -0.042 0.000 0.976 207 D CA 1.316 55.310 54.000 -0.009 0.000 0.831 207 D CB -0.166 40.643 40.800 0.014 0.000 0.974 207 D HN 0.315 nan 8.370 nan 0.000 0.469 208 A N -0.124 122.650 122.820 -0.078 0.000 2.238 208 A HA 0.407 4.727 4.320 0.000 0.000 0.208 208 A C 2.138 179.520 177.584 -0.338 0.000 1.177 208 A CA 1.040 52.932 52.037 -0.241 0.000 0.804 208 A CB -0.604 18.199 19.000 -0.329 0.000 0.823 208 A HN 0.301 nan 8.150 nan 0.000 0.482 209 A N 0.414 123.127 122.820 -0.178 0.000 1.896 209 A HA -0.240 4.080 4.320 0.000 0.000 0.220 209 A C 2.235 179.723 177.584 -0.160 0.000 1.206 209 A CA 2.633 54.585 52.037 -0.141 0.000 0.647 209 A CB -1.221 17.738 19.000 -0.068 0.000 0.828 209 A HN 0.909 nan 8.150 nan 0.000 0.455 210 T N -4.075 110.400 114.554 -0.132 0.000 3.145 210 T HA 0.329 4.679 4.350 0.000 0.000 0.255 210 T C 1.215 175.848 174.700 -0.112 0.000 1.039 210 T CA 0.509 62.545 62.100 -0.106 0.000 0.928 210 T CB 0.291 69.122 68.868 -0.062 0.000 1.029 210 T HN 0.503 nan 8.240 nan 0.000 0.554 211 K N 0.410 120.705 120.400 -0.175 0.000 2.166 211 K HA 0.224 4.544 4.320 0.000 0.000 0.201 211 K C -0.235 176.368 176.600 0.005 0.000 1.052 211 K CA 0.542 56.778 56.287 -0.086 0.000 0.969 211 K CB 0.254 32.733 32.500 -0.034 0.000 0.761 211 K HN 0.681 nan 8.250 nan 0.000 0.459 212 Y N -2.351 117.911 120.300 -0.064 0.000 2.609 212 Y HA 0.380 4.930 4.550 0.000 0.000 0.336 212 Y C -0.639 175.184 175.900 -0.128 0.000 1.129 212 Y CA -2.103 55.925 58.100 -0.120 0.000 1.040 212 Y CB 0.280 38.691 38.460 -0.082 0.000 1.310 212 Y HN -0.285 nan 8.280 nan 0.000 0.460 213 I N 3.333 123.895 120.570 -0.013 0.000 2.821 213 I HA -0.007 4.164 4.170 0.000 0.000 0.294 213 I C -0.385 175.622 176.117 -0.183 0.000 1.210 213 I CA 0.725 61.871 61.300 -0.255 0.000 1.430 213 I CB -0.833 36.951 38.000 -0.361 0.000 1.356 213 I HN 0.679 nan 8.210 nan 0.000 0.563 214 Y N 3.572 123.792 120.300 -0.132 0.000 4.798 214 Y HA -0.260 4.291 4.550 0.001 0.000 0.237 214 Y C 1.830 177.673 175.900 -0.096 0.000 1.017 214 Y CA 0.884 58.864 58.100 -0.200 0.000 2.010 214 Y CB -2.293 35.779 38.460 -0.647 0.000 1.582 214 Y HN 0.696 nan 8.280 nan 0.000 0.621 215 G N 0.222 108.941 108.800 -0.134 0.000 2.469 215 G HA2 -0.141 3.819 3.960 0.000 0.000 0.219 215 G HA3 -0.141 3.819 3.960 0.000 0.000 0.219 215 G C 1.770 176.570 174.900 -0.166 0.000 1.150 215 G CA 1.091 45.907 45.100 -0.474 0.000 0.763 215 G HN 0.794 nan 8.290 nan 0.000 0.561 216 G N -0.604 108.146 108.800 -0.083 0.000 3.189 216 G HA2 0.308 4.268 3.960 0.000 0.000 0.225 216 G HA3 0.308 4.268 3.960 0.000 0.000 0.225 216 G C 0.563 175.507 174.900 0.073 0.000 1.159 216 G CA 0.614 45.711 45.100 -0.006 0.000 0.763 216 G HN 0.464 nan 8.290 nan 0.000 0.549 217 S N -0.082 115.692 115.700 0.124 0.000 2.523 217 S HA 0.208 4.678 4.470 0.000 0.000 0.275 217 S C 1.149 175.858 174.600 0.182 0.000 1.281 217 S CA -0.328 57.976 58.200 0.173 0.000 1.050 217 S CB 1.692 65.032 63.200 0.233 0.000 0.937 217 S HN 0.475 nan 8.310 nan 0.000 0.492 218 E N 3.307 123.606 120.200 0.166 0.000 2.075 218 E HA -0.073 4.277 4.350 0.000 0.000 0.190 218 E C 1.945 178.617 176.600 0.120 0.000 0.969 218 E CA 1.150 57.640 56.400 0.150 0.000 0.815 218 E CB -0.203 29.610 29.700 0.188 0.000 0.776 218 E HN 0.798 nan 8.360 nan 0.000 0.457 219 S N -0.203 115.618 115.700 0.201 0.000 2.382 219 S HA -0.229 4.241 4.470 0.000 0.000 0.228 219 S C 2.032 176.705 174.600 0.122 0.000 1.027 219 S CA 1.013 59.360 58.200 0.244 0.000 0.991 219 S CB -0.802 62.579 63.200 0.301 0.000 0.823 219 S HN 0.447 nan 8.310 nan 0.000 0.469 220 Y N 2.861 123.160 120.300 -0.001 0.000 2.165 220 Y HA -0.109 4.442 4.550 0.001 0.000 0.286 220 Y C 2.629 178.459 175.900 -0.117 0.000 1.155 220 Y CA 1.790 59.835 58.100 -0.092 0.000 1.164 220 Y CB -0.294 38.083 38.460 -0.138 0.000 0.978 220 Y HN 0.175 nan 8.280 nan 0.000 0.513 221 R N -1.306 119.179 120.500 -0.025 0.000 2.096 221 R HA -0.170 4.170 4.340 0.000 0.000 0.235 221 R C 2.056 178.087 176.300 -0.447 0.000 1.127 221 R CA 1.396 57.383 56.100 -0.188 0.000 0.968 221 R CB -0.527 29.719 30.300 -0.091 0.000 0.861 221 R HN 0.468 nan 8.270 nan 0.000 0.440 222 H N 0.116 118.909 119.070 -0.462 0.000 2.423 222 H HA -0.080 4.477 4.556 0.001 0.000 0.297 222 H C 2.071 176.739 175.328 -1.100 0.000 1.075 222 H CA 1.162 56.675 56.048 -0.892 0.000 1.342 222 H CB -0.070 28.759 29.762 -1.555 0.000 1.395 222 H HN 0.148 nan 8.280 nan 0.000 0.530 223 M N 0.488 119.628 119.600 -0.766 0.000 2.132 223 M HA -0.146 4.335 4.480 0.000 0.000 0.263 223 M C 2.302 178.451 176.300 -0.251 0.000 1.065 223 M CA 1.150 56.232 55.300 -0.363 0.000 1.122 223 M CB -0.932 31.577 32.600 -0.153 0.000 1.365 223 M HN 0.225 nan 8.290 nan 0.000 0.411 224 C N 0.107 119.172 119.300 -0.391 0.000 2.429 224 C HA -0.134 4.326 4.460 0.000 0.000 0.277 224 C C 2.902 177.667 174.990 -0.375 0.000 1.262 224 C CA 1.217 60.065 59.018 -0.283 0.000 1.733 224 C CB -1.271 26.382 27.740 -0.145 0.000 2.010 224 C HN 0.599 nan 8.230 nan 0.000 0.483 225 R N -0.837 119.293 120.500 -0.617 0.000 2.092 225 R HA -0.140 4.201 4.340 0.000 0.000 0.231 225 R C 2.239 178.348 176.300 -0.317 0.000 1.119 225 R CA 1.431 56.995 56.100 -0.893 0.000 0.970 225 R CB -0.498 29.353 30.300 -0.748 0.000 0.864 225 R HN 0.627 nan 8.270 nan 0.000 0.440 226 Y N 1.491 121.677 120.300 -0.190 0.000 2.114 226 Y HA -0.229 4.322 4.550 0.000 0.000 0.284 226 Y C 2.286 178.224 175.900 0.064 0.000 1.143 226 Y CA 1.743 59.897 58.100 0.090 0.000 1.135 226 Y CB -0.090 38.532 38.460 0.270 0.000 0.980 226 Y HN 0.084 nan 8.280 nan 0.000 0.499 227 Q N -0.420 119.419 119.800 0.065 0.000 2.226 227 Q HA -0.137 4.203 4.340 0.000 0.000 0.204 227 Q C 2.385 178.477 176.000 0.154 0.000 0.975 227 Q CA 1.526 57.379 55.803 0.083 0.000 0.866 227 Q CB -0.399 28.332 28.738 -0.012 0.000 0.915 227 Q HN 0.450 nan 8.270 nan 0.000 0.440 228 S N -0.253 115.411 115.700 -0.060 0.000 2.345 228 S HA -0.028 4.442 4.470 0.000 0.000 0.219 228 S C 1.739 176.273 174.600 -0.110 0.000 1.031 228 S CA 1.288 59.522 58.200 0.057 0.000 0.984 228 S CB -0.105 63.154 63.200 0.099 0.000 0.874 228 S HN 0.583 nan 8.310 nan 0.000 0.451 229 G N -1.398 106.820 108.800 -0.970 0.000 3.228 229 G HA2 0.370 4.330 3.960 0.000 0.000 0.245 229 G HA3 0.370 4.330 3.960 0.000 0.000 0.245 229 G C 0.507 174.121 174.900 -2.143 0.000 1.051 229 G CA -0.156 43.788 45.100 -1.927 0.000 0.809 229 G HN 0.442 nan 8.290 nan 0.000 0.531 230 F N -0.548 118.624 119.950 -1.297 0.000 2.784 230 F HA 0.214 4.742 4.527 0.000 0.000 0.316 230 F C 1.913 176.861 175.800 -1.419 0.000 1.026 230 F CA -1.075 56.010 58.000 -1.525 0.000 1.188 230 F CB -0.430 37.840 39.000 -1.216 0.000 0.999 230 F HN 0.126 nan 8.300 nan 0.000 0.605 231 F N 1.385 120.612 119.950 -1.205 0.000 2.192 231 F HA -0.201 4.327 4.527 0.000 0.000 0.301 231 F C 1.845 177.478 175.800 -0.278 0.000 1.079 231 F CA 1.032 58.651 58.000 -0.634 0.000 1.303 231 F CB -1.259 37.536 39.000 -0.343 0.000 1.024 231 F HN 0.200 nan 8.300 nan 0.000 0.494 232 W N 0.902 121.263 121.300 -1.566 0.000 3.077 232 W HA 0.274 4.934 4.660 0.000 0.000 0.245 232 W C 0.801 177.077 176.519 -0.405 0.000 1.316 232 W CA -0.125 56.549 57.345 -1.118 0.000 1.537 232 W CB -1.072 27.727 29.460 -1.102 0.000 1.131 232 W HN 0.172 nan 8.180 nan 0.000 0.695 233 R N -0.186 119.962 120.500 -0.587 0.000 2.437 233 R HA 0.044 4.384 4.340 0.000 0.000 0.257 233 R C 0.663 176.925 176.300 -0.064 0.000 0.927 233 R CA -0.275 55.629 56.100 -0.327 0.000 1.078 233 R CB -0.141 29.814 30.300 -0.575 0.000 1.161 233 R HN 0.059 nan 8.270 nan 0.000 0.529 234 H N 2.027 121.069 119.070 -0.047 0.000 2.897 234 H HA -0.038 4.518 4.556 0.000 0.000 0.347 234 H C 0.622 176.011 175.328 0.102 0.000 1.068 234 H CA 1.073 57.187 56.048 0.110 0.000 1.426 234 H CB 0.892 30.776 29.762 0.204 0.000 1.410 234 H HN 0.163 nan 8.280 nan 0.000 0.597 235 E N 3.640 123.745 120.200 -0.158 0.000 2.114 235 E HA -0.222 4.128 4.350 0.000 0.000 0.199 235 E C 2.218 178.917 176.600 0.165 0.000 1.008 235 E CA 1.393 57.796 56.400 0.005 0.000 0.810 235 E CB 0.076 29.746 29.700 -0.050 0.000 0.739 235 E HN 0.654 nan 8.360 nan 0.000 0.456 236 L N 0.155 121.613 121.223 0.390 0.000 2.353 236 L HA -0.162 4.178 4.340 0.000 0.000 0.220 236 L C 1.802 178.877 176.870 0.340 0.000 1.133 236 L CA 0.293 55.342 54.840 0.349 0.000 0.798 236 L CB -0.060 42.238 42.059 0.398 0.000 0.922 236 L HN 0.126 nan 8.230 nan 0.000 0.445 237 L N -1.221 120.201 121.223 0.332 0.000 2.616 237 L HA 0.050 4.390 4.340 0.000 0.000 0.229 237 L C 2.167 179.152 176.870 0.190 0.000 1.110 237 L CA 0.745 55.807 54.840 0.371 0.000 0.884 237 L CB -0.244 42.013 42.059 0.330 0.000 1.115 237 L HN 0.110 nan 8.230 nan 0.000 0.481 238 E N 0.512 120.764 120.200 0.087 0.000 2.086 238 E HA -0.305 4.045 4.350 0.000 0.000 0.200 238 E C 1.639 178.201 176.600 -0.064 0.000 1.012 238 E CA 1.873 58.285 56.400 0.020 0.000 0.812 238 E CB 0.011 29.716 29.700 0.007 0.000 0.743 238 E HN 0.685 nan 8.360 nan 0.000 0.453 239 E N -0.331 119.733 120.200 -0.226 0.000 2.478 239 E HA -0.109 4.241 4.350 0.000 0.000 0.198 239 E C -0.109 176.282 176.600 -0.348 0.000 1.046 239 E CA 0.425 56.626 56.400 -0.332 0.000 0.870 239 E CB -0.087 29.335 29.700 -0.462 0.000 0.818 239 E HN 0.200 nan 8.360 nan 0.000 0.527 240 Y N 0.440 120.772 120.300 0.053 0.000 2.453 240 Y HA 0.272 4.822 4.550 0.000 0.000 0.326 240 Y C 0.898 176.795 175.900 -0.005 0.000 1.186 240 Y CA -1.219 56.908 58.100 0.044 0.000 1.200 240 Y CB 1.031 39.528 38.460 0.063 0.000 1.247 240 Y HN -0.159 nan 8.280 nan 0.000 0.482 241 D N -0.005 120.471 120.400 0.128 0.000 2.454 241 D HA 0.071 4.711 4.640 0.000 0.000 0.214 241 D C -0.859 175.185 176.300 -0.427 0.000 1.088 241 D CA 0.612 54.473 54.000 -0.231 0.000 0.855 241 D CB 0.437 40.994 40.800 -0.404 0.000 1.025 241 D HN 0.459 nan 8.370 nan 0.000 0.502 242 W N 0.688 122.011 121.300 0.039 0.000 2.936 242 W HA 0.439 5.099 4.660 0.000 0.000 0.338 242 W C -0.646 175.867 176.519 -0.011 0.000 1.121 242 W CA -1.209 56.132 57.345 -0.007 0.000 1.209 242 W CB 0.739 30.127 29.460 -0.121 0.000 1.420 242 W HN -0.217 nan 8.180 nan 0.000 0.516 243 Y N -0.440 120.037 120.300 0.295 0.000 2.581 243 Y HA 0.744 5.294 4.550 0.000 0.000 0.345 243 Y C -1.599 174.504 175.900 0.339 0.000 1.036 243 Y CA -2.337 55.899 58.100 0.226 0.000 1.042 243 Y CB 1.595 40.244 38.460 0.314 0.000 1.289 243 Y HN 0.506 nan 8.280 nan 0.000 0.471 244 W N 5.576 126.887 121.300 0.018 0.000 2.463 244 W HA 0.525 5.185 4.660 0.000 0.000 0.316 244 W C -1.212 175.239 176.519 -0.114 0.000 1.004 244 W CA -1.735 55.463 57.345 -0.245 0.000 1.309 244 W CB 1.660 30.912 29.460 -0.346 0.000 1.288 244 W HN 0.934 nan 8.180 nan 0.000 0.423 245 R N 4.315 125.012 120.500 0.329 0.000 2.389 245 R HA 0.524 4.865 4.340 0.000 0.000 0.295 245 R C -1.493 174.911 176.300 0.175 0.000 1.075 245 R CA 0.086 56.329 56.100 0.238 0.000 1.005 245 R CB 0.913 31.328 30.300 0.192 0.000 0.987 245 R HN 0.233 nan 8.270 nan 0.000 0.452 246 V N 4.240 124.231 119.914 0.128 0.000 2.686 246 V HA 0.315 4.435 4.120 0.000 0.000 0.306 246 V C -0.539 175.713 176.094 0.262 0.000 1.065 246 V CA -0.778 61.620 62.300 0.163 0.000 0.894 246 V CB 1.901 33.753 31.823 0.048 0.000 1.004 246 V HN 0.880 nan 8.190 nan 0.000 0.424 247 E N 5.127 125.506 120.200 0.299 0.000 2.264 247 E HA 0.532 4.882 4.350 0.000 0.000 0.260 247 E C -2.555 174.220 176.600 0.293 0.000 0.961 247 E CA -1.984 54.592 56.400 0.294 0.000 0.834 247 E CB 2.417 32.295 29.700 0.297 0.000 1.230 247 E HN 0.443 nan 8.360 nan 0.000 0.412 248 P HA 0.012 nan 4.420 nan 0.000 0.274 248 P C -0.661 176.743 177.300 0.174 0.000 1.246 248 P CA 0.078 63.306 63.100 0.214 0.000 0.795 248 P CB 0.419 32.239 31.700 0.200 0.000 1.006 249 D N -1.475 119.009 120.400 0.140 0.000 2.800 249 D HA -0.165 4.476 4.640 0.000 0.000 0.232 249 D C 0.003 176.343 176.300 0.067 0.000 1.137 249 D CA 0.928 54.986 54.000 0.096 0.000 0.718 249 D CB -1.185 39.649 40.800 0.057 0.000 1.084 249 D HN 0.225 nan 8.370 nan 0.000 0.432 250 I N 0.426 121.053 120.570 0.096 0.000 2.676 250 I HA 0.326 4.497 4.170 0.000 0.000 0.309 250 I C 0.511 176.497 176.117 -0.218 0.000 0.990 250 I CA -0.199 61.108 61.300 0.013 0.000 1.168 250 I CB 1.388 39.523 38.000 0.226 0.000 1.343 250 I HN -0.181 nan 8.210 nan 0.000 0.482 251 K N 5.067 125.160 120.400 -0.512 0.000 2.422 251 K HA 0.645 4.965 4.320 0.000 0.000 0.251 251 K C -1.544 174.584 176.600 -0.787 0.000 0.933 251 K CA -0.679 54.852 56.287 -1.261 0.000 0.798 251 K CB 2.232 33.935 32.500 -1.327 0.000 1.238 251 K HN 0.362 nan 8.250 nan 0.000 0.428 252 L N 3.626 124.433 121.223 -0.694 0.000 2.318 252 L HA 0.302 4.642 4.340 0.000 0.000 0.277 252 L C -0.005 176.831 176.870 -0.058 0.000 1.008 252 L CA -0.568 54.214 54.840 -0.097 0.000 0.846 252 L CB 0.595 42.739 42.059 0.141 0.000 1.220 252 L HN 0.711 nan 8.230 nan 0.000 0.423 253 Y N 1.029 121.352 120.300 0.039 0.000 2.352 253 Y HA -0.080 4.470 4.550 0.000 0.000 0.292 253 Y C 1.114 177.028 175.900 0.023 0.000 1.136 253 Y CA 0.000 58.124 58.100 0.040 0.000 1.227 253 Y CB 0.024 38.503 38.460 0.032 0.000 0.991 253 Y HN 0.462 nan 8.280 nan 0.000 0.545 254 c N -0.657 118.046 118.600 0.172 0.000 2.848 254 c HA 0.376 4.947 4.570 0.000 0.000 0.317 254 c C -0.353 173.784 174.090 0.078 0.000 1.260 254 c CA -1.763 54.608 56.329 0.071 0.000 1.656 254 c CB 1.531 44.048 42.510 0.012 0.000 2.174 254 c HN 0.118 nan 8.230 nan 0.000 0.479 255 D N 0.689 121.121 120.400 0.053 0.000 2.382 255 D HA 0.373 5.013 4.640 0.000 0.000 0.240 255 D C -0.489 175.850 176.300 0.065 0.000 1.146 255 D CA 0.492 54.529 54.000 0.062 0.000 0.897 255 D CB 0.663 41.495 40.800 0.052 0.000 1.197 255 D HN 0.406 nan 8.370 nan 0.000 0.432 256 I N 2.055 122.667 120.570 0.071 0.000 2.420 256 I HA 0.108 4.278 4.170 0.000 0.000 0.282 256 I C 0.575 176.769 176.117 0.128 0.000 1.019 256 I CA -0.488 60.829 61.300 0.028 0.000 1.130 256 I CB 0.980 38.946 38.000 -0.057 0.000 1.262 256 I HN 0.055 nan 8.210 nan 0.000 0.454 257 N N 6.056 124.884 118.700 0.214 0.000 2.295 257 N HA 0.098 4.838 4.740 0.000 0.000 0.221 257 N C -0.969 174.853 175.510 0.520 0.000 1.129 257 N CA 0.182 53.445 53.050 0.355 0.000 0.836 257 N CB 0.333 38.968 38.487 0.247 0.000 1.040 257 N HN 0.551 nan 8.380 nan 0.000 0.494 258 Y N -2.469 117.919 120.300 0.147 0.000 2.597 258 Y HA 0.422 4.972 4.550 0.000 0.000 0.340 258 Y C -0.804 174.616 175.900 -0.799 0.000 1.097 258 Y CA -1.779 56.163 58.100 -0.263 0.000 1.037 258 Y CB 0.478 38.845 38.460 -0.155 0.000 1.305 258 Y HN -0.271 nan 8.280 nan 0.000 0.463 259 D N 1.476 121.175 120.400 -1.169 0.000 2.336 259 D HA 0.157 4.797 4.640 0.000 0.000 0.249 259 D C 0.751 176.795 176.300 -0.427 0.000 1.213 259 D CA 0.142 53.585 54.000 -0.928 0.000 0.870 259 D CB 1.727 42.156 40.800 -0.619 0.000 1.076 259 D HN 0.540 nan 8.370 nan 0.000 0.483 260 V N 4.606 124.153 119.914 -0.612 0.000 2.427 260 V HA -0.220 3.900 4.120 0.000 0.000 0.248 260 V C 1.917 177.738 176.094 -0.456 0.000 1.051 260 V CA 1.176 63.127 62.300 -0.582 0.000 1.048 260 V CB -0.700 30.521 31.823 -1.004 0.000 0.666 260 V HN 0.491 nan 8.190 nan 0.000 0.456 261 F N 0.766 120.419 119.950 -0.494 0.000 2.102 261 F HA -0.126 4.401 4.527 0.000 0.000 0.298 261 F C 2.428 177.855 175.800 -0.621 0.000 1.105 261 F CA 1.801 59.374 58.000 -0.711 0.000 1.239 261 F CB -0.775 37.708 39.000 -0.861 0.000 0.991 261 F HN 0.025 nan 8.300 nan 0.000 0.474 262 K N -0.676 119.639 120.400 -0.142 0.000 2.044 262 K HA -0.281 4.039 4.320 0.000 0.000 0.210 262 K C 2.206 178.736 176.600 -0.116 0.000 1.049 262 K CA 2.065 58.294 56.287 -0.097 0.000 0.927 262 K CB -0.648 31.843 32.500 -0.014 0.000 0.713 262 K HN 0.384 nan 8.250 nan 0.000 0.443 263 W N 1.166 122.346 121.300 -0.199 0.000 2.358 263 W HA -0.218 4.442 4.660 0.000 0.000 0.303 263 W C 1.905 178.269 176.519 -0.257 0.000 1.208 263 W CA 1.472 58.719 57.345 -0.163 0.000 1.274 263 W CB -0.014 29.446 29.460 0.000 0.000 1.138 263 W HN 0.036 nan 8.180 nan 0.000 0.515 264 M N 0.119 119.652 119.600 -0.111 0.000 2.086 264 M HA -0.262 4.218 4.480 0.000 0.000 0.261 264 M C 2.211 178.230 176.300 -0.468 0.000 1.067 264 M CA 2.128 57.238 55.300 -0.318 0.000 1.116 264 M CB -1.737 30.602 32.600 -0.436 0.000 1.348 264 M HN 0.290 nan 8.290 nan 0.000 0.407 265 Q N 0.519 120.013 119.800 -0.509 0.000 2.030 265 Q HA -0.199 4.142 4.340 0.000 0.000 0.204 265 Q C 1.749 177.615 176.000 -0.224 0.000 0.986 265 Q CA 1.504 57.238 55.803 -0.115 0.000 0.843 265 Q CB 0.051 28.769 28.738 -0.034 0.000 0.904 265 Q HN 0.364 nan 8.270 nan 0.000 0.420 266 E N 0.440 120.450 120.200 -0.317 0.000 2.204 266 E HA -0.110 4.240 4.350 0.000 0.000 0.195 266 E C 1.164 177.458 176.600 -0.510 0.000 0.990 266 E CA 0.793 56.987 56.400 -0.343 0.000 0.821 266 E CB -0.151 29.362 29.700 -0.312 0.000 0.750 266 E HN 0.479 nan 8.360 nan 0.000 0.477 267 N N 0.871 119.112 118.700 -0.766 0.000 2.230 267 N HA -0.014 4.727 4.740 0.000 0.000 0.202 267 N C -0.632 174.426 175.510 -0.754 0.000 1.119 267 N CA 0.034 52.568 53.050 -0.861 0.000 0.851 267 N CB 0.551 38.152 38.487 -1.477 0.000 0.990 267 N HN 0.178 nan 8.380 nan 0.000 0.497 268 E N 0.860 120.541 120.200 -0.864 0.000 2.228 268 E HA -0.178 4.172 4.350 0.000 0.000 0.213 268 E C -0.648 175.446 176.600 -0.843 0.000 1.282 268 E CA 0.765 56.280 56.400 -1.476 0.000 0.707 268 E CB -0.661 28.282 29.700 -1.261 0.000 1.150 268 E HN 0.202 nan 8.360 nan 0.000 0.362 269 K N -0.021 120.147 120.400 -0.386 0.000 2.118 269 K HA 0.414 4.734 4.320 0.000 0.000 0.254 269 K C 0.852 177.648 176.600 0.327 0.000 0.961 269 K CA -0.552 55.718 56.287 -0.029 0.000 0.876 269 K CB 2.063 34.534 32.500 -0.049 0.000 1.077 269 K HN -0.045 nan 8.250 nan 0.000 0.440 270 V N 0.432 120.519 119.914 0.289 0.000 3.013 270 V HA 0.096 4.216 4.120 0.000 0.000 0.238 270 V C -0.393 175.820 176.094 0.198 0.000 1.161 270 V CA 0.358 62.810 62.300 0.254 0.000 1.170 270 V CB 0.117 32.016 31.823 0.127 0.000 0.917 270 V HN 0.662 nan 8.190 nan 0.000 0.478 271 Y N 0.720 121.056 120.300 0.059 0.000 2.329 271 Y HA 0.714 5.264 4.550 0.000 0.000 0.328 271 Y C 0.031 175.973 175.900 0.070 0.000 0.992 271 Y CA -0.719 57.399 58.100 0.029 0.000 1.151 271 Y CB 1.455 39.892 38.460 -0.037 0.000 1.150 271 Y HN 0.090 nan 8.280 nan 0.000 0.450 272 G N 5.743 114.400 108.800 -0.238 0.000 2.470 272 G HA2 0.554 4.514 3.960 0.000 0.000 0.320 272 G HA3 0.554 4.514 3.960 0.000 0.000 0.320 272 G C -1.664 173.225 174.900 -0.017 0.000 1.245 272 G CA -0.568 44.503 45.100 -0.048 0.000 0.935 272 G HN 0.607 nan 8.290 nan 0.000 0.476 273 F N -0.249 119.622 119.950 -0.131 0.000 2.706 273 F HA 0.817 5.344 4.527 0.000 0.000 0.328 273 F C 0.751 176.522 175.800 -0.048 0.000 1.123 273 F CA -0.504 57.504 58.000 0.014 0.000 0.978 273 F CB 1.612 40.581 39.000 -0.052 0.000 1.404 273 F HN 0.491 nan 8.300 nan 0.000 0.497 274 T N -2.276 112.170 114.554 -0.180 0.000 3.115 274 T HA 0.408 4.758 4.350 0.000 0.000 0.256 274 T C -0.183 174.621 174.700 0.173 0.000 0.970 274 T CA 0.329 62.244 62.100 -0.308 0.000 1.010 274 T CB 0.031 68.412 68.868 -0.812 0.000 1.151 274 T HN 0.458 nan 8.240 nan 0.000 0.479 275 V N 3.000 123.159 119.914 0.407 0.000 2.628 275 V HA 0.808 4.928 4.120 0.000 0.000 0.306 275 V C -0.396 175.908 176.094 0.351 0.000 1.045 275 V CA -0.575 61.931 62.300 0.343 0.000 0.905 275 V CB 1.825 33.843 31.823 0.325 0.000 0.997 275 V HN 0.779 nan 8.190 nan 0.000 0.436 276 S N 4.601 120.349 115.700 0.080 0.000 2.570 276 S HA 0.921 5.391 4.470 0.000 0.000 0.286 276 S C -0.951 173.445 174.600 -0.339 0.000 1.099 276 S CA -0.621 57.534 58.200 -0.074 0.000 0.913 276 S CB 2.294 65.515 63.200 0.034 0.000 1.085 276 S HN 0.811 nan 8.310 nan 0.000 0.480 277 I N 0.233 120.460 120.570 -0.571 0.000 3.099 277 I HA 0.417 4.587 4.170 0.000 0.000 0.308 277 I C -1.818 173.828 176.117 -0.784 0.000 1.405 277 I CA -0.859 60.064 61.300 -0.629 0.000 0.953 277 I CB 1.985 39.673 38.000 -0.520 0.000 1.324 277 I HN 0.927 nan 8.210 nan 0.000 0.495 278 H N 2.403 121.022 119.070 -0.751 0.000 2.620 278 H HA 0.368 4.925 4.556 0.001 0.000 0.313 278 H C -0.614 174.467 175.328 -0.412 0.000 1.075 278 H CA -0.221 55.450 56.048 -0.629 0.000 1.397 278 H CB 1.008 30.314 29.762 -0.759 0.000 1.446 278 H HN 0.321 nan 8.280 nan 0.000 0.493 279 E N 1.941 122.118 120.200 -0.039 0.000 2.373 279 E HA 0.065 4.415 4.350 0.000 0.000 0.263 279 E C -1.049 175.522 176.600 -0.048 0.000 1.073 279 E CA -0.439 55.970 56.400 0.015 0.000 0.894 279 E CB 0.397 30.068 29.700 -0.050 0.000 1.008 279 E HN 0.415 nan 8.360 nan 0.000 0.420 280 Y N 2.576 122.975 120.300 0.164 0.000 2.531 280 Y HA 0.066 4.616 4.550 0.000 0.000 0.347 280 Y C 1.489 177.413 175.900 0.041 0.000 1.024 280 Y CA 0.141 58.317 58.100 0.127 0.000 1.306 280 Y CB 0.567 39.103 38.460 0.126 0.000 1.149 280 Y HN 0.763 nan 8.280 nan 0.000 0.527 281 E N 2.049 122.345 120.200 0.161 0.000 2.171 281 E HA -0.215 4.135 4.350 0.000 0.000 0.197 281 E C 1.980 178.627 176.600 0.079 0.000 0.997 281 E CA 1.266 57.721 56.400 0.091 0.000 0.810 281 E CB 0.073 29.809 29.700 0.060 0.000 0.738 281 E HN 0.606 nan 8.360 nan 0.000 0.467 282 V N 0.862 120.806 119.914 0.050 0.000 2.828 282 V HA -0.217 3.903 4.120 0.000 0.000 0.260 282 V C 2.137 178.106 176.094 -0.208 0.000 1.101 282 V CA 2.375 64.645 62.300 -0.049 0.000 1.123 282 V CB -0.587 31.196 31.823 -0.066 0.000 0.704 282 V HN 0.676 nan 8.190 nan 0.000 0.493 283 T N -1.824 112.624 114.554 -0.178 0.000 3.065 283 T HA 0.143 4.494 4.350 0.000 0.000 0.252 283 T C 0.951 175.758 174.700 0.179 0.000 1.099 283 T CA 0.805 62.813 62.100 -0.153 0.000 1.063 283 T CB -0.209 68.639 68.868 -0.033 0.000 0.948 283 T HN 0.711 nan 8.240 nan 0.000 0.506 284 I N -2.766 117.930 120.570 0.210 0.000 3.007 284 I HA 0.467 4.637 4.170 0.000 0.000 0.333 284 I C -2.495 173.785 176.117 0.272 0.000 1.489 284 I CA -2.309 59.184 61.300 0.321 0.000 0.906 284 I CB 1.073 39.133 38.000 0.100 0.000 1.702 284 I HN -0.233 nan 8.210 nan 0.000 0.548 285 P HA -0.178 nan 4.420 nan 0.000 0.217 285 P C 1.413 178.854 177.300 0.235 0.000 1.151 285 P CA 2.237 65.464 63.100 0.212 0.000 0.849 285 P CB 0.006 31.811 31.700 0.176 0.000 0.787 286 T N -5.230 109.519 114.554 0.325 0.000 3.085 286 T HA 0.183 4.534 4.350 0.000 0.000 0.264 286 T C 1.334 176.150 174.700 0.192 0.000 1.019 286 T CA -0.315 61.956 62.100 0.285 0.000 0.910 286 T CB -0.694 68.359 68.868 0.308 0.000 1.059 286 T HN -0.139 nan 8.240 nan 0.000 0.542 287 L N 0.653 121.867 121.223 -0.016 0.000 2.017 287 L HA 0.154 4.494 4.340 0.000 0.000 0.208 287 L C 2.189 178.903 176.870 -0.259 0.000 1.073 287 L CA 1.694 56.178 54.840 -0.594 0.000 0.745 287 L CB -0.881 40.598 42.059 -0.967 0.000 0.894 287 L HN 0.538 nan 8.230 nan 0.000 0.432 288 W N -0.007 121.154 121.300 -0.231 0.000 2.355 288 W HA -0.302 4.358 4.660 0.000 0.000 0.309 288 W C 2.459 178.919 176.519 -0.098 0.000 1.206 288 W CA 1.720 58.942 57.345 -0.205 0.000 1.284 288 W CB -0.168 29.241 29.460 -0.086 0.000 1.145 288 W HN 0.354 nan 8.180 nan 0.000 0.502 289 Q N 0.416 120.247 119.800 0.053 0.000 2.096 289 Q HA -0.169 4.171 4.340 0.000 0.000 0.204 289 Q C 2.035 177.986 176.000 -0.082 0.000 0.982 289 Q CA 3.128 58.921 55.803 -0.016 0.000 0.850 289 Q CB -0.868 27.922 28.738 0.088 0.000 0.901 289 Q HN 0.098 nan 8.270 nan 0.000 0.422 290 T N -0.429 114.090 114.554 -0.060 0.000 2.788 290 T HA -0.094 4.256 4.350 0.000 0.000 0.268 290 T C 1.922 176.589 174.700 -0.056 0.000 1.044 290 T CA 1.383 63.462 62.100 -0.034 0.000 1.139 290 T CB -0.310 68.545 68.868 -0.021 0.000 0.867 290 T HN 0.249 nan 8.240 nan 0.000 0.454 291 S N 1.201 116.794 115.700 -0.179 0.000 2.368 291 S HA 0.010 4.480 4.470 0.000 0.000 0.224 291 S C 2.107 176.587 174.600 -0.199 0.000 1.029 291 S CA 0.854 58.980 58.200 -0.124 0.000 0.988 291 S CB -0.259 62.731 63.200 -0.350 0.000 0.838 291 S HN 0.289 nan 8.310 nan 0.000 0.462 292 M N 1.774 121.101 119.600 -0.456 0.000 2.213 292 M HA -0.057 4.424 4.480 0.000 0.000 0.263 292 M C 1.320 177.545 176.300 -0.125 0.000 1.062 292 M CA 1.156 56.240 55.300 -0.359 0.000 1.105 292 M CB -1.425 30.922 32.600 -0.422 0.000 1.385 292 M HN 0.176 nan 8.290 nan 0.000 0.417 293 D N -0.363 120.001 120.400 -0.061 0.000 2.144 293 D HA -0.127 4.513 4.640 0.000 0.000 0.200 293 D C 1.813 178.138 176.300 0.042 0.000 0.978 293 D CA 0.835 54.832 54.000 -0.005 0.000 0.833 293 D CB -0.402 40.409 40.800 0.019 0.000 0.961 293 D HN 0.299 nan 8.370 nan 0.000 0.470 294 F N 1.676 121.612 119.950 -0.024 0.000 2.095 294 F HA -0.197 4.330 4.527 0.000 0.000 0.298 294 F C 2.032 177.853 175.800 0.035 0.000 1.104 294 F CA 1.100 59.126 58.000 0.043 0.000 1.232 294 F CB -0.088 39.004 39.000 0.154 0.000 0.987 294 F HN -0.159 nan 8.300 nan 0.000 0.475 295 I N 0.574 121.154 120.570 0.016 0.000 2.394 295 I HA -0.243 3.927 4.170 0.000 0.000 0.251 295 I C 2.368 178.401 176.117 -0.140 0.000 1.136 295 I CA 1.269 62.526 61.300 -0.072 0.000 1.425 295 I CB -1.368 36.634 38.000 0.004 0.000 1.079 295 I HN 0.239 nan 8.210 nan 0.000 0.425 296 K N 0.913 121.247 120.400 -0.109 0.000 2.057 296 K HA -0.166 4.155 4.320 0.000 0.000 0.207 296 K C 1.854 178.371 176.600 -0.138 0.000 1.049 296 K CA 1.135 57.363 56.287 -0.099 0.000 0.931 296 K CB 0.206 32.666 32.500 -0.067 0.000 0.714 296 K HN 0.050 nan 8.250 nan 0.000 0.440 297 K N 0.377 120.668 120.400 -0.181 0.000 2.418 297 K HA 0.044 4.364 4.320 0.000 0.000 0.195 297 K C 0.183 176.599 176.600 -0.306 0.000 1.035 297 K CA 0.509 56.673 56.287 -0.205 0.000 1.003 297 K CB 0.292 32.689 32.500 -0.171 0.000 0.793 297 K HN 0.182 nan 8.250 nan 0.000 0.494 298 N N 1.209 119.658 118.700 -0.419 0.000 2.679 298 N HA 0.105 4.845 4.740 0.000 0.000 0.302 298 N C -2.209 173.052 175.510 -0.414 0.000 1.941 298 N CA -0.941 51.788 53.050 -0.535 0.000 0.875 298 N CB 1.413 39.427 38.487 -0.788 0.000 1.278 298 N HN -0.057 nan 8.380 nan 0.000 0.490 299 P HA -0.194 nan 4.420 nan 0.000 0.220 299 P C 1.168 178.368 177.300 -0.167 0.000 1.144 299 P CA 1.344 64.341 63.100 -0.171 0.000 0.800 299 P CB 0.388 32.009 31.700 -0.132 0.000 0.772 300 E N -0.616 119.411 120.200 -0.288 0.000 2.347 300 E HA -0.174 4.176 4.350 0.000 0.000 0.196 300 E C 1.125 177.646 176.600 -0.131 0.000 1.008 300 E CA 0.994 57.249 56.400 -0.240 0.000 0.852 300 E CB -0.986 28.519 29.700 -0.325 0.000 0.783 300 E HN 0.286 nan 8.360 nan 0.000 0.505 301 Y N 0.587 120.810 120.300 -0.128 0.000 2.511 301 Y HA 0.235 4.785 4.550 0.000 0.000 0.279 301 Y C 0.887 176.792 175.900 0.008 0.000 1.157 301 Y CA -0.720 57.281 58.100 -0.165 0.000 1.300 301 Y CB -0.099 38.138 38.460 -0.372 0.000 1.052 301 Y HN -0.005 nan 8.280 nan 0.000 0.529 302 L N 1.742 123.071 121.223 0.176 0.000 2.283 302 L HA 0.189 4.529 4.340 0.000 0.000 0.287 302 L C 0.088 177.039 176.870 0.136 0.000 1.073 302 L CA -0.224 54.731 54.840 0.192 0.000 0.822 302 L CB 0.078 42.199 42.059 0.104 0.000 1.186 302 L HN 0.032 nan 8.230 nan 0.000 0.436 303 D N 3.643 124.138 120.400 0.158 0.000 2.390 303 D HA -0.046 4.595 4.640 0.000 0.000 0.249 303 D C 0.858 177.204 176.300 0.075 0.000 1.144 303 D CA -0.145 53.919 54.000 0.107 0.000 0.880 303 D CB 1.247 42.114 40.800 0.112 0.000 1.182 303 D HN 0.701 nan 8.370 nan 0.000 0.451 304 E N 3.257 123.489 120.200 0.053 0.000 2.333 304 E HA -0.191 4.160 4.350 0.000 0.000 0.198 304 E C -0.172 176.450 176.600 0.037 0.000 1.007 304 E CA 0.963 57.386 56.400 0.038 0.000 0.845 304 E CB -0.087 29.628 29.700 0.025 0.000 0.766 304 E HN 0.345 nan 8.360 nan 0.000 0.507 305 N N 1.909 120.635 118.700 0.043 0.000 2.541 305 N HA 0.054 4.794 4.740 0.000 0.000 0.297 305 N C -0.427 175.111 175.510 0.046 0.000 1.503 305 N CA -0.259 52.812 53.050 0.036 0.000 0.919 305 N CB 0.234 38.738 38.487 0.028 0.000 1.305 305 N HN 0.278 nan 8.380 nan 0.000 0.501 306 N N -0.215 118.520 118.700 0.058 0.000 2.364 306 N HA 0.094 4.834 4.740 0.000 0.000 0.264 306 N C 0.349 175.900 175.510 0.068 0.000 1.263 306 N CA -0.363 52.728 53.050 0.069 0.000 0.959 306 N CB 0.743 39.279 38.487 0.082 0.000 1.204 306 N HN -0.018 nan 8.380 nan 0.000 0.550 307 L N 0.423 121.698 121.223 0.086 0.000 2.928 307 L HA 0.164 4.505 4.340 0.000 0.000 0.236 307 L C 1.318 178.281 176.870 0.154 0.000 1.290 307 L CA -0.117 54.790 54.840 0.112 0.000 1.099 307 L CB -0.438 41.706 42.059 0.140 0.000 1.437 307 L HN 0.642 nan 8.230 nan 0.000 0.493 308 M N -0.296 119.378 119.600 0.123 0.000 2.144 308 M HA -0.204 4.276 4.480 0.000 0.000 0.260 308 M C 2.037 178.416 176.300 0.132 0.000 1.067 308 M CA 1.895 57.281 55.300 0.143 0.000 1.095 308 M CB -0.299 32.376 32.600 0.125 0.000 1.365 308 M HN 0.127 nan 8.290 nan 0.000 0.406 309 S N -0.270 115.492 115.700 0.104 0.000 2.465 309 S HA -0.118 4.352 4.470 0.000 0.000 0.241 309 S C 1.513 176.165 174.600 0.087 0.000 1.000 309 S CA 1.211 59.454 58.200 0.072 0.000 0.964 309 S CB -0.821 62.410 63.200 0.051 0.000 0.763 309 S HN 0.684 nan 8.310 nan 0.000 0.512 310 F N 1.675 121.614 119.950 -0.017 0.000 2.293 310 F HA 0.173 4.701 4.527 0.001 0.000 0.297 310 F C 1.427 177.181 175.800 -0.077 0.000 1.089 310 F CA 0.906 58.880 58.000 -0.043 0.000 1.377 310 F CB -0.142 38.856 39.000 -0.004 0.000 1.051 310 F HN 0.091 nan 8.300 nan 0.000 0.511 311 L N -1.186 119.963 121.223 -0.123 0.000 2.307 311 L HA 0.153 4.494 4.340 0.000 0.000 0.211 311 L C 0.840 177.571 176.870 -0.232 0.000 1.099 311 L CA 0.417 55.149 54.840 -0.181 0.000 0.816 311 L CB -0.393 41.712 42.059 0.077 0.000 0.952 311 L HN 0.066 nan 8.230 nan 0.000 0.455 312 S N -0.789 114.824 115.700 -0.145 0.000 2.541 312 S HA 0.379 4.849 4.470 0.000 0.000 0.280 312 S C 0.112 174.659 174.600 -0.088 0.000 1.112 312 S CA -0.741 57.366 58.200 -0.156 0.000 0.925 312 S CB 1.173 64.347 63.200 -0.043 0.000 1.067 312 S HN 0.081 nan 8.310 nan 0.000 0.479 313 N N 2.084 120.725 118.700 -0.097 0.000 2.299 313 N HA 0.110 4.850 4.740 0.000 0.000 0.187 313 N C -0.644 174.851 175.510 -0.025 0.000 1.099 313 N CA 0.309 53.324 53.050 -0.058 0.000 0.867 313 N CB 0.262 38.708 38.487 -0.068 0.000 0.974 313 N HN 0.740 nan 8.380 nan 0.000 0.477 314 D N -0.633 119.759 120.400 -0.013 0.000 2.895 314 D HA 0.167 4.807 4.640 0.000 0.000 0.350 314 D C -0.424 175.905 176.300 0.048 0.000 1.389 314 D CA -0.638 53.371 54.000 0.015 0.000 0.812 314 D CB -0.577 40.230 40.800 0.013 0.000 1.164 314 D HN -0.245 nan 8.370 nan 0.000 0.455 315 N N 0.799 119.532 118.700 0.055 0.000 2.735 315 N HA -0.182 4.559 4.740 0.000 0.000 0.248 315 N C 1.195 176.784 175.510 0.132 0.000 1.083 315 N CA 1.376 54.473 53.050 0.079 0.000 0.703 315 N CB -1.234 37.289 38.487 0.059 0.000 1.005 315 N HN 0.794 nan 8.380 nan 0.000 0.550 316 G N -0.870 108.050 108.800 0.200 0.000 2.195 316 G HA2 -0.386 3.574 3.960 0.000 0.000 0.246 316 G HA3 -0.386 3.574 3.960 0.000 0.000 0.246 316 G C 0.964 176.126 174.900 0.436 0.000 0.984 316 G CA 0.819 46.154 45.100 0.391 0.000 0.633 316 G HN 0.419 nan 8.290 nan 0.000 0.525 317 K N 1.368 121.911 120.400 0.239 0.000 2.032 317 K HA -0.017 4.303 4.320 0.000 0.000 0.209 317 K C 1.515 178.276 176.600 0.267 0.000 1.048 317 K CA 2.264 58.678 56.287 0.211 0.000 0.927 317 K CB -0.634 31.931 32.500 0.108 0.000 0.712 317 K HN 0.960 nan 8.250 nan 0.000 0.441 318 T N -3.098 111.512 114.554 0.092 0.000 2.883 318 T HA 0.295 4.645 4.350 0.000 0.000 0.296 318 T C -0.973 173.328 174.700 -0.665 0.000 1.117 318 T CA -0.946 61.062 62.100 -0.155 0.000 1.006 318 T CB 1.302 70.113 68.868 -0.096 0.000 1.191 318 T HN 0.038 nan 8.240 nan 0.000 0.508 319 Y N 3.172 122.736 120.300 -1.226 0.000 2.327 319 Y HA 0.359 4.909 4.550 0.001 0.000 0.336 319 Y C 1.156 176.665 175.900 -0.652 0.000 1.035 319 Y CA -1.774 55.490 58.100 -1.395 0.000 1.165 319 Y CB 0.957 38.655 38.460 -1.269 0.000 1.181 319 Y HN 0.854 nan 8.280 nan 0.000 0.494 320 N N 5.344 123.709 118.700 -0.559 0.000 2.461 320 N HA -0.027 4.713 4.740 0.000 0.000 0.188 320 N C 0.414 175.527 175.510 -0.661 0.000 1.134 320 N CA 0.993 53.756 53.050 -0.478 0.000 0.878 320 N CB -0.313 37.968 38.487 -0.344 0.000 0.972 320 N HN 0.897 nan 8.380 nan 0.000 0.456 321 L N -2.897 117.456 121.223 -1.451 0.000 5.044 321 L HA -0.241 4.099 4.340 0.000 0.000 0.412 321 L C -0.512 175.805 176.870 -0.922 0.000 0.971 321 L CA 0.025 53.981 54.840 -1.472 0.000 1.411 321 L CB -2.765 38.935 42.059 -0.598 0.000 1.884 321 L HN 0.217 nan 8.230 nan 0.000 0.631 322 c N 1.629 119.683 118.600 -0.910 0.000 2.653 322 c HA 0.484 5.054 4.570 0.000 0.000 0.421 322 c C 0.814 174.614 174.090 -0.484 0.000 1.334 322 c CA 0.291 56.075 56.329 -0.909 0.000 1.885 322 c CB -0.426 41.220 42.510 -1.440 0.000 2.645 322 c HN 0.444 nan 8.230 nan 0.000 0.601 323 H N 0.345 119.177 119.070 -0.396 0.000 3.017 323 H HA 0.494 5.050 4.556 0.000 0.000 0.346 323 H C -1.709 173.539 175.328 -0.133 0.000 1.286 323 H CA -1.063 54.873 56.048 -0.186 0.000 1.120 323 H CB 0.407 30.177 29.762 0.013 0.000 1.860 323 H HN 0.377 nan 8.280 nan 0.000 0.542 324 F N 0.209 120.275 119.950 0.194 0.000 2.385 324 F HA 0.196 4.723 4.527 0.001 0.000 0.336 324 F C 0.305 176.347 175.800 0.403 0.000 1.100 324 F CA -0.708 57.328 58.000 0.059 0.000 1.116 324 F CB 0.564 39.528 39.000 -0.061 0.000 1.166 324 F HN 0.383 nan 8.300 nan 0.000 0.511 325 W N 2.992 124.511 121.300 0.365 0.000 2.381 325 W HA 0.158 4.818 4.660 0.000 0.000 0.321 325 W C 1.493 178.259 176.519 0.412 0.000 1.407 325 W CA -0.615 56.942 57.345 0.353 0.000 1.274 325 W CB 0.533 30.181 29.460 0.313 0.000 1.310 325 W HN 0.639 nan 8.180 nan 0.000 0.551 326 S N 1.658 117.632 115.700 0.457 0.000 2.522 326 S HA -0.220 4.251 4.470 0.000 0.000 0.227 326 S C 1.345 176.071 174.600 0.210 0.000 0.986 326 S CA 0.950 59.372 58.200 0.370 0.000 0.929 326 S CB -0.375 62.978 63.200 0.254 0.000 0.769 326 S HN 0.617 nan 8.310 nan 0.000 0.529 327 N N 0.785 119.511 118.700 0.043 0.000 2.364 327 N HA -0.026 4.715 4.740 0.000 0.000 0.183 327 N C 0.013 175.642 175.510 0.200 0.000 1.022 327 N CA 0.593 53.639 53.050 -0.006 0.000 0.883 327 N CB -0.419 37.808 38.487 -0.434 0.000 0.965 327 N HN 0.537 nan 8.380 nan 0.000 0.438 328 F N 1.038 121.041 119.950 0.089 0.000 2.434 328 F HA 0.477 5.004 4.527 0.000 0.000 0.355 328 F C -1.238 174.541 175.800 -0.034 0.000 1.115 328 F CA -1.170 56.781 58.000 -0.082 0.000 1.010 328 F CB 1.129 39.829 39.000 -0.500 0.000 1.234 328 F HN -0.071 nan 8.300 nan 0.000 0.439 329 E N 6.996 127.016 120.200 -0.301 0.000 2.290 329 E HA 0.466 4.817 4.350 0.000 0.000 0.274 329 E C -1.238 174.931 176.600 -0.718 0.000 0.889 329 E CA -0.645 55.569 56.400 -0.311 0.000 0.760 329 E CB 2.839 32.568 29.700 0.048 0.000 1.206 329 E HN 0.513 nan 8.360 nan 0.000 0.419 330 I N 2.623 122.758 120.570 -0.725 0.000 2.466 330 I HA 0.581 4.752 4.170 0.000 0.000 0.279 330 I C -0.500 175.357 176.117 -0.434 0.000 1.033 330 I CA -0.363 60.506 61.300 -0.717 0.000 1.123 330 I CB 1.285 38.781 38.000 -0.841 0.000 1.237 330 I HN 0.508 nan 8.210 nan 0.000 0.460 331 A N 5.265 127.763 122.820 -0.536 0.000 2.569 331 A HA 0.570 4.891 4.320 0.000 0.000 0.290 331 A C -1.134 176.476 177.584 0.043 0.000 1.136 331 A CA -0.730 51.193 52.037 -0.191 0.000 0.710 331 A CB 1.837 20.743 19.000 -0.157 0.000 1.303 331 A HN 0.576 nan 8.150 nan 0.000 0.413 332 N N 0.890 119.555 118.700 -0.059 0.000 2.414 332 N HA 0.227 4.967 4.740 0.000 0.000 0.256 332 N C 0.697 175.995 175.510 -0.354 0.000 1.029 332 N CA -0.222 52.569 53.050 -0.430 0.000 0.948 332 N CB 0.838 38.893 38.487 -0.720 0.000 1.102 332 N HN 0.588 nan 8.380 nan 0.000 0.496 333 L N 2.985 124.117 121.223 -0.152 0.000 2.189 333 L HA -0.201 4.139 4.340 0.000 0.000 0.214 333 L C 1.787 178.467 176.870 -0.318 0.000 1.097 333 L CA 0.860 55.650 54.840 -0.083 0.000 0.764 333 L CB -0.267 41.839 42.059 0.079 0.000 0.900 333 L HN 0.555 nan 8.230 nan 0.000 0.436 334 N N 0.065 118.543 118.700 -0.371 0.000 2.443 334 N HA -0.168 4.572 4.740 0.000 0.000 0.184 334 N C 1.792 177.043 175.510 -0.432 0.000 1.037 334 N CA 0.989 53.834 53.050 -0.343 0.000 0.896 334 N CB -0.114 38.181 38.487 -0.319 0.000 0.959 334 N HN 0.271 nan 8.380 nan 0.000 0.442 335 L N 0.004 120.859 121.223 -0.613 0.000 2.005 335 L HA -0.031 4.309 4.340 0.000 0.000 0.207 335 L C 1.830 178.256 176.870 -0.740 0.000 1.072 335 L CA 1.519 55.939 54.840 -0.699 0.000 0.744 335 L CB -0.878 40.589 42.059 -0.987 0.000 0.895 335 L HN 0.135 nan 8.230 nan 0.000 0.433 336 W N -0.133 120.705 121.300 -0.769 0.000 2.425 336 W HA -0.053 4.607 4.660 0.000 0.000 0.277 336 W C 2.370 178.119 176.519 -1.282 0.000 1.231 336 W CA 0.228 56.731 57.345 -1.404 0.000 1.248 336 W CB -0.262 27.875 29.460 -2.205 0.000 1.117 336 W HN 0.022 nan 8.180 nan 0.000 0.568 337 R N 0.930 121.032 120.500 -0.664 0.000 2.307 337 R HA 0.001 4.341 4.340 0.000 0.000 0.199 337 R C 1.272 177.384 176.300 -0.313 0.000 1.000 337 R CA 0.599 56.480 56.100 -0.363 0.000 1.023 337 R CB -0.381 29.839 30.300 -0.133 0.000 0.908 337 R HN 0.062 nan 8.270 nan 0.000 0.473 338 S N 0.557 116.020 115.700 -0.395 0.000 2.593 338 S HA 0.150 4.620 4.470 0.000 0.000 0.269 338 S C -1.875 172.441 174.600 -0.473 0.000 1.334 338 S CA -1.321 56.544 58.200 -0.560 0.000 1.015 338 S CB 1.416 64.326 63.200 -0.482 0.000 0.912 338 S HN -0.223 nan 8.310 nan 0.000 0.541 339 P HA -0.083 nan 4.420 nan 0.000 0.215 339 P C 1.697 178.699 177.300 -0.498 0.000 1.157 339 P CA 2.030 64.905 63.100 -0.375 0.000 0.868 339 P CB -0.289 31.255 31.700 -0.260 0.000 0.788 340 A N -1.168 121.116 122.820 -0.894 0.000 1.873 340 A HA -0.276 4.044 4.320 0.000 0.000 0.218 340 A C 2.348 179.571 177.584 -0.603 0.000 1.193 340 A CA 1.964 53.174 52.037 -1.378 0.000 0.629 340 A CB -2.031 16.064 19.000 -1.510 0.000 0.826 340 A HN 0.176 nan 8.150 nan 0.000 0.447 341 Y N 0.374 120.460 120.300 -0.357 0.000 2.242 341 Y HA -0.152 4.399 4.550 0.000 0.000 0.291 341 Y C 2.569 178.523 175.900 0.090 0.000 1.137 341 Y CA 1.868 60.000 58.100 0.054 0.000 1.181 341 Y CB -0.251 38.262 38.460 0.087 0.000 0.989 341 Y HN 0.265 nan 8.280 nan 0.000 0.527 342 R N 0.076 120.581 120.500 0.008 0.000 2.083 342 R HA -0.197 4.143 4.340 0.000 0.000 0.237 342 R C 2.151 178.491 176.300 0.066 0.000 1.137 342 R CA 2.022 58.183 56.100 0.102 0.000 0.951 342 R CB -0.348 30.024 30.300 0.120 0.000 0.851 342 R HN 0.431 nan 8.270 nan 0.000 0.434 343 E N -0.533 119.688 120.200 0.034 0.000 2.110 343 E HA -0.224 4.127 4.350 0.000 0.000 0.193 343 E C 1.656 178.239 176.600 -0.029 0.000 0.988 343 E CA 1.164 57.650 56.400 0.143 0.000 0.804 343 E CB -0.140 29.773 29.700 0.355 0.000 0.745 343 E HN 0.305 nan 8.360 nan 0.000 0.458 344 Y N 0.400 120.389 120.300 -0.519 0.000 2.114 344 Y HA -0.263 4.287 4.550 0.000 0.000 0.284 344 Y C 1.983 177.556 175.900 -0.545 0.000 1.143 344 Y CA 1.546 59.021 58.100 -1.041 0.000 1.135 344 Y CB -0.634 37.413 38.460 -0.688 0.000 0.980 344 Y HN 0.084 nan 8.280 nan 0.000 0.499 345 F N 1.368 120.940 119.950 -0.630 0.000 2.126 345 F HA -0.217 4.310 4.527 0.000 0.000 0.299 345 F C 1.954 177.621 175.800 -0.222 0.000 1.096 345 F CA 2.274 59.972 58.000 -0.504 0.000 1.255 345 F CB -0.656 38.102 39.000 -0.403 0.000 0.997 345 F HN 0.071 nan 8.300 nan 0.000 0.479 346 D N -0.303 119.914 120.400 -0.304 0.000 2.117 346 D HA -0.151 4.489 4.640 0.000 0.000 0.197 346 D C 2.332 178.538 176.300 -0.157 0.000 0.987 346 D CA 1.963 55.842 54.000 -0.201 0.000 0.829 346 D CB -0.698 40.132 40.800 0.050 0.000 0.961 346 D HN 0.308 nan 8.370 nan 0.000 0.460 347 T N 1.090 115.530 114.554 -0.190 0.000 2.708 347 T HA -0.068 4.282 4.350 0.000 0.000 0.266 347 T C 2.204 176.810 174.700 -0.158 0.000 1.037 347 T CA 0.581 62.611 62.100 -0.115 0.000 1.146 347 T CB -0.242 68.584 68.868 -0.070 0.000 0.865 347 T HN 0.133 nan 8.240 nan 0.000 0.435 348 L N 0.737 121.753 121.223 -0.344 0.000 2.017 348 L HA -0.113 4.228 4.340 0.000 0.000 0.208 348 L C 2.591 179.410 176.870 -0.084 0.000 1.073 348 L CA 1.375 56.097 54.840 -0.197 0.000 0.745 348 L CB -0.653 41.167 42.059 -0.398 0.000 0.894 348 L HN 0.197 nan 8.230 nan 0.000 0.432 349 D N -0.353 119.887 120.400 -0.266 0.000 2.123 349 D HA -0.212 4.428 4.640 0.000 0.000 0.196 349 D C 2.029 178.371 176.300 0.069 0.000 0.992 349 D CA 1.556 55.497 54.000 -0.099 0.000 0.833 349 D CB 0.035 40.579 40.800 -0.427 0.000 0.954 349 D HN 0.367 nan 8.370 nan 0.000 0.455 350 H N -0.849 118.146 119.070 -0.126 0.000 2.529 350 H HA 0.084 4.641 4.556 0.000 0.000 0.277 350 H C 1.832 177.104 175.328 -0.094 0.000 0.999 350 H CA 0.690 56.531 56.048 -0.346 0.000 1.256 350 H CB 0.228 29.654 29.762 -0.560 0.000 1.402 350 H HN 0.074 nan 8.280 nan 0.000 0.566 351 Q N 0.169 120.015 119.800 0.076 0.000 2.079 351 Q HA -0.077 4.264 4.340 0.000 0.000 0.200 351 Q C 1.431 177.480 176.000 0.081 0.000 0.974 351 Q CA 1.485 57.352 55.803 0.107 0.000 0.840 351 Q CB 0.142 28.994 28.738 0.190 0.000 0.898 351 Q HN 0.652 nan 8.270 nan 0.000 0.430 352 G N -1.854 106.901 108.800 -0.075 0.000 2.253 352 G HA2 -0.239 3.722 3.960 0.000 0.000 0.209 352 G HA3 -0.239 3.722 3.960 0.000 0.000 0.209 352 G C 1.015 175.508 174.900 -0.679 0.000 0.997 352 G CA 0.472 45.416 45.100 -0.261 0.000 0.640 352 G HN 0.560 nan 8.290 nan 0.000 0.496 353 G N 0.616 108.609 108.800 -1.344 0.000 2.507 353 G HA2 -0.102 3.859 3.960 0.000 0.000 0.221 353 G HA3 -0.102 3.859 3.960 0.000 0.000 0.221 353 G C 1.499 175.340 174.900 -1.765 0.000 1.119 353 G CA 1.718 45.321 45.100 -2.494 0.000 0.751 353 G HN 0.492 nan 8.290 nan 0.000 0.574 354 F N -0.232 119.100 119.950 -1.029 0.000 2.202 354 F HA 0.094 4.622 4.527 0.001 0.000 0.301 354 F C 2.032 177.344 175.800 -0.813 0.000 1.082 354 F CA 0.838 58.378 58.000 -0.767 0.000 1.313 354 F CB -0.308 38.158 39.000 -0.891 0.000 1.024 354 F HN 0.142 nan 8.300 nan 0.000 0.495 355 F N -3.739 116.069 119.950 -0.237 0.000 2.653 355 F HA 0.101 4.628 4.527 0.000 0.000 0.288 355 F C 1.551 177.296 175.800 -0.092 0.000 1.121 355 F CA -0.057 57.834 58.000 -0.183 0.000 1.384 355 F CB -0.900 37.957 39.000 -0.238 0.000 1.115 355 F HN -0.174 nan 8.300 nan 0.000 0.599 356 Y N 0.328 120.616 120.300 -0.019 0.000 2.517 356 Y HA 0.180 4.730 4.550 0.001 0.000 0.281 356 Y C 1.198 177.056 175.900 -0.071 0.000 1.125 356 Y CA -0.378 57.697 58.100 -0.040 0.000 1.283 356 Y CB -0.537 37.882 38.460 -0.067 0.000 1.042 356 Y HN 0.120 nan 8.280 nan 0.000 0.547 357 E N -0.707 119.455 120.200 -0.064 0.000 4.087 357 E HA 0.401 4.751 4.350 0.000 0.000 0.195 357 E C 0.022 176.647 176.600 0.042 0.000 0.963 357 E CA -0.801 55.588 56.400 -0.019 0.000 1.167 357 E CB 1.161 30.787 29.700 -0.124 0.000 1.838 357 E HN -0.237 nan 8.360 nan 0.000 0.390 358 R N 0.804 121.352 120.500 0.079 0.000 2.499 358 R HA 0.106 4.446 4.340 0.000 0.000 0.252 358 R C -1.479 175.017 176.300 0.326 0.000 1.309 358 R CA -0.335 55.901 56.100 0.226 0.000 1.425 358 R CB 0.238 30.768 30.300 0.385 0.000 1.392 358 R HN 0.309 nan 8.270 nan 0.000 0.766 359 W N 0.923 122.241 121.300 0.029 0.000 2.417 359 W HA 0.195 4.855 4.660 0.000 0.000 0.332 359 W C 1.012 177.621 176.519 0.149 0.000 1.413 359 W CA -0.071 57.259 57.345 -0.025 0.000 1.299 359 W CB -0.150 29.062 29.460 -0.413 0.000 1.304 359 W HN 0.306 nan 8.180 nan 0.000 0.565 360 G N 2.819 111.810 108.800 0.318 0.000 2.476 360 G HA2 0.147 4.107 3.960 0.000 0.000 0.286 360 G HA3 0.147 4.107 3.960 0.000 0.000 0.286 360 G C 0.792 175.790 174.900 0.163 0.000 1.177 360 G CA -0.433 44.803 45.100 0.226 0.000 0.870 360 G HN 0.547 nan 8.290 nan 0.000 0.528 361 D N 0.435 120.859 120.400 0.039 0.000 2.224 361 D HA -0.100 4.540 4.640 0.000 0.000 0.205 361 D C 2.233 178.387 176.300 -0.243 0.000 0.965 361 D CA 0.930 54.839 54.000 -0.151 0.000 0.852 361 D CB -0.127 40.458 40.800 -0.359 0.000 0.947 361 D HN 0.354 nan 8.370 nan 0.000 0.494 362 A N 2.480 125.279 122.820 -0.035 0.000 1.865 362 A HA -0.103 4.218 4.320 0.000 0.000 0.217 362 A C 0.148 177.832 177.584 0.166 0.000 1.191 362 A CA 1.729 53.872 52.037 0.177 0.000 0.623 362 A CB -1.504 17.756 19.000 0.434 0.000 0.826 362 A HN 0.266 nan 8.150 nan 0.000 0.444 363 P HA -0.083 nan 4.420 nan 0.000 0.217 363 P C 1.668 179.012 177.300 0.073 0.000 1.150 363 P CA 1.366 64.451 63.100 -0.024 0.000 0.832 363 P CB -0.261 31.356 31.700 -0.138 0.000 0.787 364 V N 0.439 120.400 119.914 0.079 0.000 2.261 364 V HA -0.257 3.864 4.120 0.000 0.000 0.246 364 V C 2.550 178.884 176.094 0.400 0.000 1.047 364 V CA 1.975 64.397 62.300 0.203 0.000 1.015 364 V CB -1.707 30.262 31.823 0.243 0.000 0.642 364 V HN 0.222 nan 8.190 nan 0.000 0.446 365 H N -0.538 118.672 119.070 0.233 0.000 2.387 365 H HA -0.134 4.423 4.556 0.001 0.000 0.299 365 H C 2.527 178.002 175.328 0.246 0.000 1.099 365 H CA 1.273 57.438 56.048 0.196 0.000 1.315 365 H CB 0.100 29.956 29.762 0.157 0.000 1.380 365 H HN 0.380 nan 8.280 nan 0.000 0.513 366 S N 0.374 116.274 115.700 0.333 0.000 2.371 366 S HA -0.087 4.384 4.470 0.000 0.000 0.224 366 S C 2.210 176.859 174.600 0.081 0.000 1.029 366 S CA 0.728 59.049 58.200 0.202 0.000 0.978 366 S CB -0.037 63.234 63.200 0.118 0.000 0.833 366 S HN 0.279 nan 8.310 nan 0.000 0.466 367 I N 1.796 122.388 120.570 0.038 0.000 2.226 367 I HA -0.215 3.955 4.170 0.000 0.000 0.245 367 I C 2.715 178.599 176.117 -0.390 0.000 1.100 367 I CA 1.094 62.321 61.300 -0.122 0.000 1.374 367 I CB -0.527 37.378 38.000 -0.158 0.000 1.057 367 I HN 0.261 nan 8.210 nan 0.000 0.413 368 A N 0.886 123.482 122.820 -0.373 0.000 1.858 368 A HA -0.180 4.141 4.320 0.000 0.000 0.216 368 A C 2.572 179.861 177.584 -0.492 0.000 1.190 368 A CA 1.974 53.540 52.037 -0.786 0.000 0.617 368 A CB -0.946 18.173 19.000 0.197 0.000 0.827 368 A HN 0.423 nan 8.150 nan 0.000 0.443 369 A N -0.222 122.526 122.820 -0.120 0.000 1.883 369 A HA 0.131 4.452 4.320 0.000 0.000 0.217 369 A C 2.468 180.023 177.584 -0.049 0.000 1.186 369 A CA 2.248 54.216 52.037 -0.115 0.000 0.624 369 A CB -1.020 17.803 19.000 -0.296 0.000 0.822 369 A HN 1.152 nan 8.150 nan 0.000 0.444 370 A N -1.170 121.649 122.820 -0.002 0.000 2.066 370 A HA 0.206 4.526 4.320 0.000 0.000 0.218 370 A C 2.023 179.608 177.584 0.002 0.000 1.157 370 A CA 1.267 53.346 52.037 0.070 0.000 0.670 370 A CB -0.325 18.782 19.000 0.178 0.000 0.804 370 A HN 0.470 nan 8.150 nan 0.000 0.453 371 L N -2.595 118.530 121.223 -0.162 0.000 2.388 371 L HA 0.153 4.493 4.340 0.000 0.000 0.209 371 L C 1.621 178.561 176.870 0.117 0.000 1.061 371 L CA 0.278 55.053 54.840 -0.108 0.000 0.834 371 L CB -0.132 41.754 42.059 -0.288 0.000 1.029 371 L HN 0.308 nan 8.230 nan 0.000 0.473 372 F N 0.295 120.252 119.950 0.011 0.000 2.743 372 F HA 0.224 4.752 4.527 0.001 0.000 0.297 372 F C 0.876 176.684 175.800 0.014 0.000 1.131 372 F CA -0.128 57.883 58.000 0.018 0.000 1.426 372 F CB -0.631 38.363 39.000 -0.010 0.000 1.116 372 F HN -0.118 nan 8.300 nan 0.000 0.583 373 L N 1.013 122.342 121.223 0.176 0.000 2.322 373 L HA 0.459 4.799 4.340 0.000 0.000 0.269 373 L C -2.308 174.617 176.870 0.092 0.000 1.012 373 L CA -2.256 52.650 54.840 0.110 0.000 0.815 373 L CB 1.744 43.846 42.059 0.071 0.000 1.295 373 L HN -0.349 nan 8.230 nan 0.000 0.438 374 P HA 0.076 nan 4.420 nan 0.000 0.276 374 P C -0.387 176.949 177.300 0.060 0.000 1.230 374 P CA -0.478 62.659 63.100 0.063 0.000 0.776 374 P CB 0.693 32.426 31.700 0.055 0.000 0.888 375 K N 2.613 123.042 120.400 0.049 0.000 2.211 375 K HA -0.176 4.144 4.320 0.000 0.000 0.204 375 K C 0.883 177.510 176.600 0.045 0.000 1.047 375 K CA 1.665 57.980 56.287 0.047 0.000 0.935 375 K CB -0.579 31.935 32.500 0.022 0.000 0.728 375 K HN 0.359 nan 8.250 nan 0.000 0.452 376 D N 0.796 121.213 120.400 0.028 0.000 2.378 376 D HA -0.106 4.534 4.640 0.000 0.000 0.227 376 D C 0.830 177.149 176.300 0.031 0.000 1.012 376 D CA 0.464 54.475 54.000 0.018 0.000 0.905 376 D CB 0.165 40.958 40.800 -0.011 0.000 0.895 376 D HN 0.119 nan 8.370 nan 0.000 0.532 377 K N 0.199 120.637 120.400 0.063 0.000 2.393 377 K HA 0.261 4.582 4.320 0.000 0.000 0.193 377 K C 0.840 177.519 176.600 0.132 0.000 1.026 377 K CA -0.181 56.160 56.287 0.089 0.000 1.064 377 K CB 0.968 33.536 32.500 0.113 0.000 0.833 377 K HN 0.331 nan 8.250 nan 0.000 0.521 378 I N 0.981 121.639 120.570 0.147 0.000 2.385 378 I HA 0.111 4.281 4.170 0.000 0.000 0.294 378 I C -0.428 175.839 176.117 0.250 0.000 0.988 378 I CA -0.749 60.672 61.300 0.201 0.000 1.265 378 I CB 0.988 39.096 38.000 0.180 0.000 1.388 378 I HN 0.013 nan 8.210 nan 0.000 0.480 379 H N 5.511 124.617 119.070 0.060 0.000 2.759 379 H HA 0.329 4.885 4.556 0.001 0.000 0.354 379 H C -1.591 173.467 175.328 -0.450 0.000 1.074 379 H CA -0.581 55.385 56.048 -0.138 0.000 1.226 379 H CB 1.293 30.896 29.762 -0.265 0.000 1.648 379 H HN 0.430 nan 8.280 nan 0.000 0.529 380 Y N 5.688 125.207 120.300 -1.302 0.000 2.341 380 Y HA 0.304 4.854 4.550 0.001 0.000 0.340 380 Y C -1.321 173.673 175.900 -1.511 0.000 0.997 380 Y CA -1.438 55.675 58.100 -1.646 0.000 1.149 380 Y CB 0.192 37.896 38.460 -1.260 0.000 1.171 380 Y HN 0.618 nan 8.280 nan 0.000 0.494 381 F N 5.264 124.324 119.950 -1.483 0.000 2.652 381 F HA 0.104 4.632 4.527 0.000 0.000 0.352 381 F C 1.662 176.671 175.800 -1.317 0.000 1.259 381 F CA 0.166 57.485 58.000 -1.136 0.000 1.249 381 F CB -0.171 38.382 39.000 -0.745 0.000 1.628 381 F HN 0.682 nan 8.300 nan 0.000 0.654 382 S N -0.927 113.984 115.700 -1.315 0.000 2.469 382 S HA -0.191 4.279 4.470 0.000 0.000 0.238 382 S C 1.500 175.899 174.600 -0.334 0.000 0.998 382 S CA 1.188 58.848 58.200 -0.899 0.000 0.957 382 S CB -0.279 62.710 63.200 -0.351 0.000 0.764 382 S HN 0.657 nan 8.310 nan 0.000 0.514 383 D N 0.765 121.016 120.400 -0.249 0.000 2.360 383 D HA 0.112 4.753 4.640 0.000 0.000 0.210 383 D C 0.358 176.621 176.300 -0.061 0.000 1.047 383 D CA -0.200 53.748 54.000 -0.086 0.000 0.854 383 D CB -0.172 40.608 40.800 -0.034 0.000 0.936 383 D HN 0.448 nan 8.370 nan 0.000 0.514 384 I N 1.629 122.117 120.570 -0.137 0.000 2.307 384 I HA 0.314 4.485 4.170 0.000 0.000 0.289 384 I C 0.804 176.905 176.117 -0.028 0.000 1.021 384 I CA -0.859 60.371 61.300 -0.116 0.000 1.224 384 I CB 1.717 39.555 38.000 -0.271 0.000 1.376 384 I HN -0.134 nan 8.210 nan 0.000 0.470 385 G N 5.779 114.640 108.800 0.101 0.000 2.378 385 G HA2 0.271 4.231 3.960 0.000 0.000 0.255 385 G HA3 0.271 4.231 3.960 0.000 0.000 0.255 385 G C -1.333 173.781 174.900 0.356 0.000 1.270 385 G CA 0.134 45.393 45.100 0.265 0.000 0.876 385 G HN 0.537 nan 8.290 nan 0.000 0.521 386 Y N 1.629 122.079 120.300 0.250 0.000 2.552 386 Y HA 0.577 5.127 4.550 0.000 0.000 0.337 386 Y C -1.203 174.844 175.900 0.245 0.000 1.094 386 Y CA -1.369 56.803 58.100 0.121 0.000 1.028 386 Y CB 2.129 40.596 38.460 0.011 0.000 1.321 386 Y HN 0.780 nan 8.280 nan 0.000 0.456 387 H N 4.362 122.966 119.070 -0.778 0.000 2.856 387 H HA 0.417 4.973 4.556 0.000 0.000 0.355 387 H C -2.013 172.880 175.328 -0.725 0.000 1.079 387 H CA -0.501 55.242 56.048 -0.509 0.000 1.240 387 H CB 1.067 30.615 29.762 -0.356 0.000 1.701 387 H HN 0.755 nan 8.280 nan 0.000 0.527 388 H N 6.020 124.550 119.070 -0.899 0.000 2.744 388 H HA 0.314 4.871 4.556 0.000 0.000 0.339 388 H C -3.011 171.967 175.328 -0.583 0.000 1.004 388 H CA -2.263 53.462 56.048 -0.538 0.000 1.257 388 H CB 2.000 31.633 29.762 -0.215 0.000 1.552 388 H HN 0.531 nan 8.280 nan 0.000 0.522 389 P HA -0.023 nan 4.420 nan 0.000 0.260 389 P C -2.275 174.867 177.300 -0.263 0.000 1.172 389 P CA -0.588 62.240 63.100 -0.454 0.000 0.760 389 P CB 0.500 32.077 31.700 -0.206 0.000 0.773 390 P HA 0.185 nan 4.420 nan 0.000 0.278 390 P C -1.036 175.965 177.300 -0.498 0.000 1.502 390 P CA 0.020 62.890 63.100 -0.384 0.000 1.114 390 P CB 0.449 31.907 31.700 -0.403 0.000 1.541 391 Y N -0.039 120.220 120.300 -0.068 0.000 2.468 391 Y HA 0.521 5.071 4.550 0.000 0.000 0.342 391 Y C 0.599 176.506 175.900 0.011 0.000 1.021 391 Y CA -1.037 56.943 58.100 -0.201 0.000 1.079 391 Y CB 1.031 38.990 38.460 -0.836 0.000 1.226 391 Y HN -0.198 nan 8.280 nan 0.000 0.460 392 D N 0.754 121.361 120.400 0.346 0.000 2.269 392 D HA 0.214 4.855 4.640 0.000 0.000 0.244 392 D C -0.968 175.526 176.300 0.323 0.000 0.992 392 D CA -0.601 53.640 54.000 0.400 0.000 0.894 392 D CB 1.864 42.908 40.800 0.407 0.000 1.248 392 D HN 0.468 nan 8.370 nan 0.000 0.468 393 N N 0.285 119.184 118.700 0.331 0.000 2.483 393 N HA 0.292 5.033 4.740 0.000 0.000 0.267 393 N C -1.900 173.744 175.510 0.223 0.000 0.998 393 N CA -0.476 52.712 53.050 0.230 0.000 0.918 393 N CB 0.761 39.366 38.487 0.196 0.000 1.215 393 N HN 0.261 nan 8.380 nan 0.000 0.500 394 c N 5.602 124.293 118.600 0.151 0.000 2.322 394 c HA 0.589 5.160 4.570 0.000 0.000 0.324 394 c C -2.424 171.762 174.090 0.159 0.000 1.249 394 c CA -1.877 54.539 56.329 0.145 0.000 1.453 394 c CB 0.515 43.081 42.510 0.093 0.000 2.145 394 c HN 0.661 nan 8.230 nan 0.000 0.466 395 P HA -0.035 nan 4.420 nan 0.000 0.255 395 P C 0.341 177.777 177.300 0.226 0.000 1.161 395 P CA 0.486 63.692 63.100 0.177 0.000 0.768 395 P CB 0.303 32.104 31.700 0.168 0.000 0.746 396 L N 2.946 124.275 121.223 0.176 0.000 2.341 396 L HA 0.052 4.393 4.340 0.000 0.000 0.214 396 L C 0.821 177.779 176.870 0.146 0.000 1.115 396 L CA 1.101 56.045 54.840 0.172 0.000 0.820 396 L CB -0.925 41.256 42.059 0.204 0.000 0.944 396 L HN 0.314 nan 8.230 nan 0.000 0.452 397 D N -0.539 119.949 120.400 0.146 0.000 2.371 397 D HA -0.024 4.616 4.640 0.000 0.000 0.256 397 D C 1.416 177.797 176.300 0.135 0.000 1.193 397 D CA 0.170 54.242 54.000 0.121 0.000 0.881 397 D CB 0.868 41.730 40.800 0.103 0.000 1.143 397 D HN 0.007 nan 8.370 nan 0.000 0.473 398 K N 3.105 123.565 120.400 0.099 0.000 2.020 398 K HA -0.287 4.034 4.320 0.000 0.000 0.212 398 K C 1.521 178.206 176.600 0.141 0.000 1.050 398 K CA 1.528 57.875 56.287 0.099 0.000 0.929 398 K CB 0.026 32.558 32.500 0.053 0.000 0.714 398 K HN 0.446 nan 8.250 nan 0.000 0.443 399 E N 0.382 120.644 120.200 0.103 0.000 2.085 399 E HA -0.146 4.204 4.350 0.000 0.000 0.194 399 E C 1.811 178.474 176.600 0.104 0.000 0.994 399 E CA 1.561 58.016 56.400 0.092 0.000 0.801 399 E CB -0.135 29.604 29.700 0.064 0.000 0.743 399 E HN 0.230 nan 8.360 nan 0.000 0.453 400 V N 0.215 120.194 119.914 0.108 0.000 2.270 400 V HA -0.246 3.875 4.120 0.000 0.000 0.245 400 V C 2.130 178.299 176.094 0.125 0.000 1.043 400 V CA 2.072 64.431 62.300 0.097 0.000 1.014 400 V CB -0.864 31.009 31.823 0.083 0.000 0.645 400 V HN 0.379 nan 8.190 nan 0.000 0.447 401 Y N 1.965 122.295 120.300 0.050 0.000 2.114 401 Y HA -0.273 4.277 4.550 0.000 0.000 0.282 401 Y C 2.553 178.485 175.900 0.054 0.000 1.165 401 Y CA 2.246 60.378 58.100 0.054 0.000 1.148 401 Y CB -0.306 38.185 38.460 0.052 0.000 0.972 401 Y HN 0.299 nan 8.280 nan 0.000 0.504 402 N N -0.514 118.358 118.700 0.288 0.000 2.135 402 N HA -0.136 4.604 4.740 0.000 0.000 0.186 402 N C 1.997 177.554 175.510 0.077 0.000 1.027 402 N CA 1.562 54.724 53.050 0.187 0.000 0.849 402 N CB -0.683 37.912 38.487 0.179 0.000 1.002 402 N HN 0.280 nan 8.380 nan 0.000 0.425 403 S N 1.301 117.046 115.700 0.074 0.000 2.400 403 S HA -0.033 4.437 4.470 0.000 0.000 0.232 403 S C 1.144 175.767 174.600 0.038 0.000 1.025 403 S CA 0.872 59.105 58.200 0.055 0.000 0.993 403 S CB -0.140 63.095 63.200 0.058 0.000 0.808 403 S HN 0.389 nan 8.310 nan 0.000 0.478 404 N N 1.477 120.187 118.700 0.017 0.000 2.235 404 N HA 0.124 4.865 4.740 0.000 0.000 0.209 404 N C -0.630 174.854 175.510 -0.043 0.000 1.122 404 N CA -0.021 53.031 53.050 0.005 0.000 0.845 404 N CB 0.026 38.523 38.487 0.017 0.000 1.004 404 N HN 0.247 nan 8.380 nan 0.000 0.499 405 N N 0.674 119.334 118.700 -0.067 0.000 2.714 405 N HA -0.168 4.573 4.740 0.000 0.000 0.252 405 N C -0.370 175.031 175.510 -0.182 0.000 1.014 405 N CA 0.530 53.526 53.050 -0.090 0.000 0.735 405 N CB -2.095 36.382 38.487 -0.017 0.000 0.924 405 N HN 0.290 nan 8.380 nan 0.000 0.540 406 c N 0.427 118.756 118.600 -0.452 0.000 2.634 406 c HA -0.016 4.554 4.570 0.000 0.000 0.417 406 c C 1.940 175.818 174.090 -0.354 0.000 1.334 406 c CA -0.056 55.956 56.329 -0.529 0.000 1.829 406 c CB 0.017 41.875 42.510 -1.087 0.000 2.665 406 c HN 0.416 nan 8.230 nan 0.000 0.614 407 E N 0.078 120.253 120.200 -0.041 0.000 2.501 407 E HA 0.091 4.441 4.350 0.000 0.000 0.201 407 E C 0.485 177.094 176.600 0.015 0.000 1.016 407 E CA -0.201 56.256 56.400 0.095 0.000 0.920 407 E CB 0.266 30.116 29.700 0.250 0.000 1.023 407 E HN 0.872 nan 8.360 nan 0.000 0.474 408 c N -0.166 118.271 118.600 -0.270 0.000 2.325 408 c HA 0.466 5.036 4.570 0.000 0.000 0.370 408 c C 0.232 174.261 174.090 -0.102 0.000 1.217 408 c CA -1.255 54.682 56.329 -0.654 0.000 2.254 408 c CB 0.966 42.633 42.510 -1.406 0.000 2.282 408 c HN 0.067 nan 8.230 nan 0.000 0.564 409 D N 1.315 121.647 120.400 -0.114 0.000 2.347 409 D HA 0.153 4.794 4.640 0.000 0.000 0.235 409 D C 0.949 177.279 176.300 0.050 0.000 1.149 409 D CA 0.233 54.240 54.000 0.012 0.000 0.850 409 D CB 1.262 42.076 40.800 0.024 0.000 1.061 409 D HN 0.639 nan 8.370 nan 0.000 0.487 410 Q N 1.651 121.479 119.800 0.046 0.000 2.197 410 Q HA -0.143 4.197 4.340 0.000 0.000 0.207 410 Q C 1.920 178.065 176.000 0.241 0.000 0.984 410 Q CA 1.282 57.145 55.803 0.100 0.000 0.869 410 Q CB 0.000 28.721 28.738 -0.028 0.000 0.906 410 Q HN 0.557 nan 8.270 nan 0.000 0.426 411 G N 0.584 109.484 108.800 0.167 0.000 2.535 411 G HA2 -0.186 3.774 3.960 0.000 0.000 0.218 411 G HA3 -0.186 3.774 3.960 0.000 0.000 0.218 411 G C 1.087 176.175 174.900 0.314 0.000 1.122 411 G CA 0.377 45.598 45.100 0.202 0.000 0.769 411 G HN 0.205 nan 8.290 nan 0.000 0.549 412 N N 0.458 119.318 118.700 0.266 0.000 2.238 412 N HA 0.068 4.809 4.740 0.000 0.000 0.222 412 N C -0.440 175.241 175.510 0.284 0.000 1.133 412 N CA -0.268 52.946 53.050 0.273 0.000 0.854 412 N CB 0.425 39.027 38.487 0.192 0.000 1.041 412 N HN 0.231 nan 8.380 nan 0.000 0.510 413 D N -0.190 120.361 120.400 0.251 0.000 2.493 413 D HA -0.103 4.537 4.640 0.000 0.000 0.240 413 D C 0.838 177.158 176.300 0.033 0.000 1.142 413 D CA 0.052 54.089 54.000 0.062 0.000 0.872 413 D CB 0.409 41.111 40.800 -0.162 0.000 1.173 413 D HN 0.002 nan 8.370 nan 0.000 0.467 414 F N 2.949 122.844 119.950 -0.092 0.000 2.416 414 F HA -0.047 4.480 4.527 0.000 0.000 0.296 414 F C 2.092 177.709 175.800 -0.306 0.000 1.099 414 F CA 0.740 58.650 58.000 -0.151 0.000 1.427 414 F CB -0.488 38.409 39.000 -0.171 0.000 1.079 414 F HN 0.421 nan 8.300 nan 0.000 0.536 415 T N 0.979 115.305 114.554 -0.381 0.000 2.572 415 T HA -0.344 4.006 4.350 0.000 0.000 0.258 415 T C 1.360 175.471 174.700 -0.982 0.000 1.154 415 T CA 2.485 64.134 62.100 -0.752 0.000 1.157 415 T CB -0.945 67.368 68.868 -0.925 0.000 0.856 415 T HN 0.231 nan 8.240 nan 0.000 0.443 416 F N 1.895 121.588 119.950 -0.428 0.000 2.645 416 F HA 0.311 4.838 4.527 0.000 0.000 0.300 416 F C 1.287 177.028 175.800 -0.097 0.000 1.115 416 F CA -0.511 57.364 58.000 -0.209 0.000 1.355 416 F CB -0.507 38.492 39.000 -0.002 0.000 1.026 416 F HN 0.157 nan 8.300 nan 0.000 0.536 417 Q N -0.269 119.405 119.800 -0.209 0.000 2.394 417 Q HA 0.180 4.520 4.340 0.000 0.000 0.248 417 Q C 1.728 177.632 176.000 -0.159 0.000 0.992 417 Q CA 0.310 56.039 55.803 -0.125 0.000 0.888 417 Q CB 1.027 29.633 28.738 -0.220 0.000 1.257 417 Q HN 0.426 nan 8.270 nan 0.000 0.462 418 G N 0.748 109.544 108.800 -0.007 0.000 2.469 418 G HA2 -0.307 3.654 3.960 0.000 0.000 0.219 418 G HA3 -0.307 3.654 3.960 0.000 0.000 0.219 418 G C 0.988 175.901 174.900 0.022 0.000 1.150 418 G CA 0.794 45.910 45.100 0.026 0.000 0.763 418 G HN 0.695 nan 8.290 nan 0.000 0.561 419 Y N 1.269 121.479 120.300 -0.149 0.000 2.516 419 Y HA 0.271 4.822 4.550 0.001 0.000 0.291 419 Y C 1.971 177.849 175.900 -0.037 0.000 1.131 419 Y CA -0.137 57.921 58.100 -0.068 0.000 1.281 419 Y CB -0.289 38.188 38.460 0.029 0.000 1.013 419 Y HN 0.186 nan 8.280 nan 0.000 0.554 420 S N -1.507 113.840 115.700 -0.588 0.000 2.624 420 S HA 0.092 4.562 4.470 0.000 0.000 0.263 420 S C 0.628 174.947 174.600 -0.467 0.000 1.287 420 S CA -0.331 57.335 58.200 -0.890 0.000 0.990 420 S CB 0.593 62.879 63.200 -1.524 0.000 0.950 420 S HN 0.267 nan 8.310 nan 0.000 0.561 421 c N 2.638 120.971 118.600 -0.446 0.000 2.863 421 c HA 0.404 4.974 4.570 0.000 0.000 0.284 421 c C 2.098 176.159 174.090 -0.048 0.000 1.426 421 c CA -0.570 55.580 56.329 -0.299 0.000 1.782 421 c CB -1.051 41.201 42.510 -0.431 0.000 2.554 421 c HN 1.001 nan 8.230 nan 0.000 0.566 422 G N 1.232 109.885 108.800 -0.245 0.000 2.422 422 G HA2 -0.235 3.726 3.960 0.000 0.000 0.218 422 G HA3 -0.235 3.726 3.960 0.000 0.000 0.218 422 G C 1.697 176.573 174.900 -0.040 0.000 1.146 422 G CA 0.935 45.845 45.100 -0.316 0.000 0.769 422 G HN 0.612 nan 8.290 nan 0.000 0.547 423 K N 0.393 120.799 120.400 0.010 0.000 2.002 423 K HA -0.132 4.188 4.320 0.000 0.000 0.209 423 K C 2.419 179.071 176.600 0.086 0.000 1.048 423 K CA 1.695 58.027 56.287 0.075 0.000 0.930 423 K CB -0.173 32.348 32.500 0.035 0.000 0.714 423 K HN 0.193 nan 8.250 nan 0.000 0.438 424 E N -0.188 120.066 120.200 0.090 0.000 2.097 424 E HA -0.224 4.127 4.350 0.000 0.000 0.196 424 E C 1.744 178.531 176.600 0.312 0.000 1.000 424 E CA 1.599 58.072 56.400 0.123 0.000 0.804 424 E CB -0.397 29.293 29.700 -0.016 0.000 0.740 424 E HN 0.425 nan 8.360 nan 0.000 0.454 425 Y N -0.359 120.139 120.300 0.331 0.000 2.114 425 Y HA -0.294 4.256 4.550 0.000 0.000 0.284 425 Y C 1.848 177.852 175.900 0.175 0.000 1.143 425 Y CA 1.607 59.850 58.100 0.238 0.000 1.135 425 Y CB -0.523 38.019 38.460 0.135 0.000 0.980 425 Y HN 0.052 nan 8.280 nan 0.000 0.499 426 Y N 1.025 121.316 120.300 -0.015 0.000 2.128 426 Y HA -0.277 4.273 4.550 0.001 0.000 0.284 426 Y C 2.377 178.178 175.900 -0.164 0.000 1.154 426 Y CA 1.978 60.017 58.100 -0.102 0.000 1.149 426 Y CB -0.802 37.676 38.460 0.030 0.000 0.976 426 Y HN 0.223 nan 8.280 nan 0.000 0.505 427 D N -0.711 119.711 120.400 0.038 0.000 2.144 427 D HA -0.153 4.487 4.640 0.000 0.000 0.199 427 D C 2.231 178.497 176.300 -0.055 0.000 0.984 427 D CA 1.362 55.346 54.000 -0.028 0.000 0.834 427 D CB -0.545 40.238 40.800 -0.029 0.000 0.955 427 D HN 0.350 nan 8.370 nan 0.000 0.465 428 A N 0.546 123.327 122.820 -0.066 0.000 1.930 428 A HA -0.140 4.180 4.320 0.000 0.000 0.217 428 A C 2.040 179.533 177.584 -0.151 0.000 1.175 428 A CA 1.037 53.033 52.037 -0.068 0.000 0.627 428 A CB -0.207 18.801 19.000 0.013 0.000 0.815 428 A HN 0.059 nan 8.150 nan 0.000 0.443 429 Q N -1.575 118.043 119.800 -0.304 0.000 2.389 429 Q HA 0.116 4.456 4.340 0.000 0.000 0.204 429 Q C 1.182 177.070 176.000 -0.188 0.000 0.944 429 Q CA 0.824 56.445 55.803 -0.302 0.000 0.908 429 Q CB 0.146 28.566 28.738 -0.531 0.000 1.002 429 Q HN 0.964 nan 8.270 nan 0.000 0.493 430 G N 1.226 109.936 108.800 -0.149 0.000 2.147 430 G HA2 -0.252 3.709 3.960 0.000 0.000 0.244 430 G HA3 -0.252 3.709 3.960 0.000 0.000 0.244 430 G C -0.062 174.786 174.900 -0.088 0.000 1.005 430 G CA 0.024 45.070 45.100 -0.090 0.000 0.713 430 G HN 0.245 nan 8.290 nan 0.000 0.515 431 L N 0.444 121.584 121.223 -0.137 0.000 2.326 431 L HA 0.472 4.812 4.340 0.000 0.000 0.278 431 L C 1.031 177.941 176.870 0.067 0.000 1.092 431 L CA -1.096 53.668 54.840 -0.127 0.000 0.810 431 L CB 1.494 43.268 42.059 -0.476 0.000 1.153 431 L HN -0.054 nan 8.230 nan 0.000 0.439 432 V N 3.701 123.671 119.914 0.093 0.000 2.470 432 V HA 0.063 4.183 4.120 0.000 0.000 0.276 432 V C 0.569 176.789 176.094 0.210 0.000 1.040 432 V CA -0.533 61.832 62.300 0.108 0.000 1.008 432 V CB 0.249 32.113 31.823 0.068 0.000 0.990 432 V HN 0.662 nan 8.190 nan 0.000 0.477 433 K N 6.725 127.143 120.400 0.031 0.000 2.355 433 K HA 0.256 4.577 4.320 0.000 0.000 0.270 433 K C -2.108 174.393 176.600 -0.164 0.000 1.003 433 K CA -1.171 54.941 56.287 -0.292 0.000 0.957 433 K CB 0.272 32.180 32.500 -0.986 0.000 0.939 433 K HN 0.488 nan 8.250 nan 0.000 0.482 434 P HA -0.024 nan 4.420 nan 0.000 0.269 434 P C -0.076 177.270 177.300 0.077 0.000 1.215 434 P CA 0.005 63.111 63.100 0.009 0.000 0.780 434 P CB 0.710 32.447 31.700 0.061 0.000 0.898 435 K N 1.477 121.932 120.400 0.091 0.000 2.044 435 K HA -0.164 4.156 4.320 0.000 0.000 0.210 435 K C 1.392 178.021 176.600 0.048 0.000 1.049 435 K CA 1.882 58.221 56.287 0.087 0.000 0.927 435 K CB -0.377 32.150 32.500 0.044 0.000 0.713 435 K HN 0.597 nan 8.250 nan 0.000 0.443 436 N N 1.066 119.794 118.700 0.045 0.000 2.362 436 N HA -0.098 4.642 4.740 0.000 0.000 0.211 436 N C 1.231 176.766 175.510 0.041 0.000 1.170 436 N CA 0.073 53.116 53.050 -0.011 0.000 0.828 436 N CB -0.582 37.909 38.487 0.008 0.000 1.034 436 N HN 0.447 nan 8.380 nan 0.000 0.475 437 W N 1.311 122.536 121.300 -0.126 0.000 2.374 437 W HA -0.016 4.645 4.660 0.000 0.000 0.288 437 W C 0.675 177.199 176.519 0.008 0.000 1.218 437 W CA 0.320 57.543 57.345 -0.204 0.000 1.245 437 W CB -0.630 28.290 29.460 -0.900 0.000 1.126 437 W HN 0.026 nan 8.180 nan 0.000 0.545 438 K N 0.939 120.811 120.400 -0.880 0.000 2.211 438 K HA -0.101 4.219 4.320 0.000 0.000 0.203 438 K C 2.163 178.542 176.600 -0.368 0.000 1.050 438 K CA 1.294 57.071 56.287 -0.849 0.000 0.945 438 K CB -0.151 31.760 32.500 -0.982 0.000 0.732 438 K HN 0.070 nan 8.250 nan 0.000 0.451 439 K N 0.134 120.345 120.400 -0.314 0.000 2.152 439 K HA -0.129 4.191 4.320 0.000 0.000 0.206 439 K C 1.649 178.051 176.600 -0.329 0.000 1.048 439 K CA 1.234 57.316 56.287 -0.341 0.000 0.933 439 K CB -0.172 32.062 32.500 -0.444 0.000 0.721 439 K HN 0.130 nan 8.250 nan 0.000 0.447 440 F N 1.096 121.030 119.950 -0.026 0.000 2.699 440 F HA -0.032 4.496 4.527 0.000 0.000 0.298 440 F C 1.699 177.512 175.800 0.022 0.000 1.154 440 F CA 0.737 58.763 58.000 0.042 0.000 1.457 440 F CB 0.016 39.099 39.000 0.139 0.000 1.106 440 F HN -0.109 nan 8.300 nan 0.000 0.585 441 R N 0.354 120.900 120.500 0.075 0.000 2.466 441 R HA 0.156 4.496 4.340 0.000 0.000 0.279 441 R C 0.176 176.462 176.300 -0.023 0.000 0.976 441 R CA 0.030 56.149 56.100 0.032 0.000 1.081 441 R CB -0.047 30.243 30.300 -0.017 0.000 1.215 441 R HN 0.365 nan 8.270 nan 0.000 0.546 442 E N 0.000 120.174 120.200 -0.043 0.000 2.725 442 E HA 0.000 4.350 4.350 0.000 0.000 0.291 442 E CA 0.000 56.367 56.400 -0.055 0.000 0.976 442 E CB 0.000 29.646 29.700 -0.090 0.000 0.812 442 E HN 0.000 nan 8.360 nan 0.000 0.440