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 1s4p_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 0.000 174.700 174.700 -0.000 0.000 1.109 103 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 103 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 104 K N 3.154 123.561 120.400 0.011 0.000 2.297 104 K HA 0.597 4.917 4.320 0.000 0.000 0.286 104 K C 0.886 177.541 176.600 0.092 0.000 1.053 104 K CA -0.109 56.171 56.287 -0.011 0.000 0.940 104 K CB 0.487 32.932 32.500 -0.091 0.000 1.019 104 K HN 0.825 nan 8.250 nan 0.000 0.475 105 T N 0.416 115.011 114.554 0.068 0.000 2.862 105 T HA 0.121 4.471 4.350 0.000 0.000 0.276 105 T C 1.307 176.133 174.700 0.210 0.000 0.974 105 T CA -0.606 61.570 62.100 0.126 0.000 0.966 105 T CB 1.304 70.211 68.868 0.066 0.000 1.072 105 T HN 0.529 nan 8.240 nan 0.000 0.538 106 T N 1.387 116.038 114.554 0.162 0.000 2.665 106 T HA -0.107 4.243 4.350 0.000 0.000 0.268 106 T C 1.945 176.708 174.700 0.106 0.000 1.035 106 T CA 1.341 63.510 62.100 0.116 0.000 1.151 106 T CB -0.350 68.519 68.868 0.002 0.000 0.862 106 T HN 0.441 nan 8.240 nan 0.000 0.438 107 M N 1.437 121.067 119.600 0.049 0.000 2.549 107 M HA -0.019 4.461 4.480 0.000 0.000 0.260 107 M C 1.348 177.616 176.300 -0.054 0.000 1.076 107 M CA 0.752 56.048 55.300 -0.008 0.000 1.090 107 M CB -0.992 31.620 32.600 0.019 0.000 1.418 107 M HN 0.156 nan 8.290 nan 0.000 0.486 108 D N -0.993 119.380 120.400 -0.044 0.000 2.269 108 D HA -0.094 4.546 4.640 0.000 0.000 0.208 108 D C 1.536 177.667 176.300 -0.281 0.000 0.963 108 D CA 1.007 54.906 54.000 -0.169 0.000 0.864 108 D CB -0.088 40.578 40.800 -0.224 0.000 0.936 108 D HN 0.391 nan 8.370 nan 0.000 0.505 109 Y N -0.032 120.181 120.300 -0.146 0.000 2.544 109 Y HA 0.158 4.708 4.550 0.000 0.000 0.286 109 Y C 2.105 177.848 175.900 -0.262 0.000 1.141 109 Y CA 0.335 58.331 58.100 -0.174 0.000 1.299 109 Y CB 0.254 38.617 38.460 -0.163 0.000 1.030 109 Y HN -0.036 nan 8.280 nan 0.000 0.543 110 I N -1.826 118.618 120.570 -0.210 0.000 3.718 110 I HA -0.111 4.059 4.170 0.000 0.000 0.297 110 I C 2.267 177.945 176.117 -0.731 0.000 1.220 110 I CA 0.917 61.935 61.300 -0.469 0.000 1.381 110 I CB -0.349 37.358 38.000 -0.487 0.000 1.238 110 I HN 0.072 nan 8.210 nan 0.000 0.448 111 T N -0.076 114.160 114.554 -0.530 0.000 2.737 111 T HA -0.098 4.252 4.350 0.000 0.000 0.269 111 T C -0.424 174.118 174.700 -0.265 0.000 1.040 111 T CA 0.989 62.842 62.100 -0.412 0.000 1.142 111 T CB -2.089 66.726 68.868 -0.089 0.000 0.861 111 T HN 0.181 nan 8.240 nan 0.000 0.456 112 P HA -0.103 nan 4.420 nan 0.000 0.216 112 P C 1.813 179.056 177.300 -0.096 0.000 1.150 112 P CA 1.736 64.759 63.100 -0.128 0.000 0.843 112 P CB -0.360 31.261 31.700 -0.133 0.000 0.787 113 S N -2.501 113.080 115.700 -0.199 0.000 2.607 113 S HA 0.028 4.498 4.470 0.000 0.000 0.224 113 S C 0.737 175.451 174.600 0.190 0.000 0.969 113 S CA -0.268 57.888 58.200 -0.074 0.000 0.927 113 S CB -0.886 62.170 63.200 -0.240 0.000 0.772 113 S HN -0.185 nan 8.310 nan 0.000 0.533 121 P HA 0.071 nan 4.420 nan 0.000 0.269 121 P C -1.236 176.207 177.300 0.238 0.000 1.215 121 P CA -0.133 63.082 63.100 0.191 0.000 0.780 121 P CB 0.472 32.179 31.700 0.012 0.000 0.898 122 K N 1.375 121.958 120.400 0.305 0.000 2.220 122 K HA 0.546 4.866 4.320 0.000 0.000 0.283 122 K C -0.012 176.787 176.600 0.333 0.000 1.098 122 K CA -0.242 56.245 56.287 0.333 0.000 0.928 122 K CB 0.403 33.065 32.500 0.271 0.000 1.214 122 K HN 0.533 nan 8.250 nan 0.000 0.442 123 A N 1.799 124.610 122.820 -0.015 0.000 2.527 123 A HA 0.787 5.107 4.320 0.000 0.000 0.293 123 A C -0.863 176.099 177.584 -1.037 0.000 1.117 123 A CA -0.801 50.807 52.037 -0.715 0.000 0.723 123 A CB 1.136 18.965 19.000 -1.951 0.000 1.313 123 A HN 0.864 nan 8.150 nan 0.000 0.411 124 C N -1.513 117.125 119.300 -1.103 0.000 3.239 124 C HA 0.846 5.306 4.460 0.000 0.000 0.317 124 C C -1.378 173.294 174.990 -0.530 0.000 1.310 124 C CA -1.215 57.276 59.018 -0.878 0.000 1.371 124 C CB -0.082 27.029 27.740 -1.049 0.000 1.714 124 C HN 0.804 nan 8.230 nan 0.000 0.473 125 Y N 0.544 120.611 120.300 -0.389 0.000 2.320 125 Y HA 0.646 5.196 4.550 0.000 0.000 0.324 125 Y C 0.532 176.176 175.900 -0.427 0.000 1.190 125 Y CA -0.421 57.314 58.100 -0.608 0.000 1.215 125 Y CB 1.201 38.627 38.460 -1.723 0.000 1.221 125 Y HN 0.754 nan 8.280 nan 0.000 0.486 126 V N 2.330 122.225 119.914 -0.032 0.000 2.686 126 V HA 0.623 4.743 4.120 0.000 0.000 0.306 126 V C -1.056 175.113 176.094 0.124 0.000 1.065 126 V CA -0.226 62.128 62.300 0.090 0.000 0.894 126 V CB 2.079 34.032 31.823 0.217 0.000 1.004 126 V HN 0.852 nan 8.190 nan 0.000 0.424 127 T N 7.648 122.293 114.554 0.152 0.000 2.890 127 T HA 0.449 4.799 4.350 0.000 0.000 0.295 127 T C -0.958 173.919 174.700 0.295 0.000 0.993 127 T CA -0.223 62.021 62.100 0.239 0.000 0.979 127 T CB 1.179 70.240 68.868 0.322 0.000 0.967 127 T HN 0.679 nan 8.240 nan 0.000 0.441 128 L N 5.581 126.956 121.223 0.254 0.000 2.276 128 L HA 0.884 5.224 4.340 0.000 0.000 0.286 128 L C -0.651 176.366 176.870 0.244 0.000 1.061 128 L CA -0.144 54.833 54.840 0.229 0.000 0.807 128 L CB 0.881 43.066 42.059 0.209 0.000 1.177 128 L HN 0.496 nan 8.230 nan 0.000 0.429 129 V N 5.769 125.832 119.914 0.248 0.000 3.204 129 V HA 0.600 4.720 4.120 0.000 0.000 0.298 129 V C -0.786 175.379 176.094 0.118 0.000 1.328 129 V CA -0.821 61.638 62.300 0.264 0.000 1.035 129 V CB 2.567 34.669 31.823 0.465 0.000 1.095 129 V HN 0.882 nan 8.190 nan 0.000 0.442 130 R N 2.654 123.221 120.500 0.111 0.000 2.536 130 R HA 0.475 4.815 4.340 0.000 0.000 0.279 130 R C 0.882 177.210 176.300 0.047 0.000 1.001 130 R CA -0.662 55.433 56.100 -0.008 0.000 1.027 130 R CB 0.810 31.124 30.300 0.024 0.000 1.096 130 R HN 0.781 nan 8.270 nan 0.000 0.502 131 N N 1.815 120.462 118.700 -0.087 0.000 2.104 131 N HA -0.191 4.550 4.740 0.000 0.000 0.190 131 N C 1.543 177.156 175.510 0.171 0.000 1.024 131 N CA 1.817 54.868 53.050 0.002 0.000 0.853 131 N CB -0.124 38.318 38.487 -0.074 0.000 1.008 131 N HN 0.573 nan 8.380 nan 0.000 0.424 132 K N 1.629 122.084 120.400 0.092 0.000 2.574 132 K HA -0.033 4.287 4.320 0.000 0.000 0.193 132 K C 1.070 177.744 176.600 0.124 0.000 1.035 132 K CA 0.907 57.252 56.287 0.097 0.000 0.982 132 K CB -0.624 31.912 32.500 0.061 0.000 0.795 132 K HN 0.469 nan 8.250 nan 0.000 0.491 133 E N -0.388 119.920 120.200 0.180 0.000 2.496 133 E HA 0.127 4.478 4.350 0.000 0.000 0.200 133 E C 1.161 177.865 176.600 0.172 0.000 1.016 133 E CA -0.345 56.159 56.400 0.174 0.000 0.962 133 E CB 0.195 30.012 29.700 0.196 0.000 1.071 133 E HN 0.311 nan 8.360 nan 0.000 0.457 134 L N 1.470 122.790 121.223 0.162 0.000 2.042 134 L HA -0.227 4.113 4.340 0.000 0.000 0.210 134 L C 1.835 178.670 176.870 -0.058 0.000 1.076 134 L CA 2.004 56.847 54.840 0.005 0.000 0.749 134 L CB -0.080 41.959 42.059 -0.033 0.000 0.893 134 L HN -0.038 nan 8.230 nan 0.000 0.432 135 K N -0.933 119.460 120.400 -0.012 0.000 2.097 135 K HA -0.068 4.253 4.320 0.000 0.000 0.206 135 K C 1.976 178.577 176.600 0.001 0.000 1.049 135 K CA 1.155 57.429 56.287 -0.022 0.000 0.933 135 K CB -0.632 31.866 32.500 -0.004 0.000 0.717 135 K HN 0.552 nan 8.250 nan 0.000 0.442 136 G N 1.417 110.241 108.800 0.039 0.000 2.421 136 G HA2 -0.200 3.761 3.960 0.000 0.000 0.217 136 G HA3 -0.200 3.761 3.960 0.000 0.000 0.217 136 G C 1.428 176.375 174.900 0.078 0.000 1.143 136 G CA 0.253 45.393 45.100 0.067 0.000 0.784 136 G HN 0.127 nan 8.290 nan 0.000 0.541 137 L N 0.531 121.791 121.223 0.061 0.000 2.044 137 L HA 0.198 4.538 4.340 0.000 0.000 0.205 137 L C 2.649 179.501 176.870 -0.030 0.000 1.075 137 L CA 1.283 56.158 54.840 0.059 0.000 0.747 137 L CB -0.615 41.469 42.059 0.042 0.000 0.903 137 L HN 0.167 nan 8.230 nan 0.000 0.435 138 L N -0.900 120.253 121.223 -0.117 0.000 2.081 138 L HA -0.255 4.085 4.340 0.000 0.000 0.212 138 L C 2.728 179.553 176.870 -0.076 0.000 1.080 138 L CA 1.580 56.327 54.840 -0.154 0.000 0.754 138 L CB -0.835 41.119 42.059 -0.174 0.000 0.893 138 L HN 0.425 nan 8.230 nan 0.000 0.433 139 S N -0.616 115.076 115.700 -0.014 0.000 2.348 139 S HA -0.201 4.269 4.470 0.000 0.000 0.221 139 S C 2.214 176.900 174.600 0.144 0.000 1.033 139 S CA 1.863 60.084 58.200 0.036 0.000 1.010 139 S CB -0.117 63.139 63.200 0.093 0.000 0.891 139 S HN 0.430 nan 8.310 nan 0.000 0.442 140 S N 1.404 117.218 115.700 0.191 0.000 2.374 140 S HA -0.077 4.394 4.470 0.000 0.000 0.227 140 S C 1.764 176.504 174.600 0.234 0.000 1.037 140 S CA 1.617 59.979 58.200 0.269 0.000 1.024 140 S CB -0.545 62.804 63.200 0.247 0.000 0.861 140 S HN 0.529 nan 8.310 nan 0.000 0.456 141 I N 1.397 122.025 120.570 0.097 0.000 2.226 141 I HA -0.221 3.949 4.170 0.000 0.000 0.245 141 I C 2.565 178.695 176.117 0.021 0.000 1.100 141 I CA 1.238 62.547 61.300 0.015 0.000 1.374 141 I CB -0.291 37.573 38.000 -0.227 0.000 1.057 141 I HN 0.259 nan 8.210 nan 0.000 0.413 142 K N 0.452 120.827 120.400 -0.043 0.000 2.103 142 K HA -0.239 4.081 4.320 0.000 0.000 0.207 142 K C 2.233 178.775 176.600 -0.097 0.000 1.048 142 K CA 1.783 58.002 56.287 -0.113 0.000 0.930 142 K CB -0.174 32.201 32.500 -0.208 0.000 0.716 142 K HN 0.182 nan 8.250 nan 0.000 0.444 143 Y N 0.442 120.742 120.300 0.000 0.000 2.133 143 Y HA -0.207 4.343 4.550 0.000 0.000 0.287 143 Y C 2.331 178.222 175.900 -0.015 0.000 1.134 143 Y CA 1.147 59.248 58.100 0.002 0.000 1.133 143 Y CB -0.494 37.974 38.460 0.013 0.000 0.987 143 Y HN -0.169 nan 8.280 nan 0.000 0.502 144 V N -0.024 119.973 119.914 0.138 0.000 2.343 144 V HA -0.252 3.868 4.120 0.000 0.000 0.247 144 V C 2.276 178.338 176.094 -0.054 0.000 1.051 144 V CA 1.866 64.125 62.300 -0.068 0.000 1.036 144 V CB -0.445 31.229 31.823 -0.247 0.000 0.654 144 V HN 0.360 nan 8.190 nan 0.000 0.451 145 E N 0.584 120.790 120.200 0.010 0.000 2.023 145 E HA -0.191 4.160 4.350 0.000 0.000 0.196 145 E C 2.148 178.746 176.600 -0.002 0.000 1.003 145 E CA 1.444 57.848 56.400 0.006 0.000 0.809 145 E CB -0.593 29.104 29.700 -0.005 0.000 0.755 145 E HN 0.581 nan 8.360 nan 0.000 0.449 146 N N 0.780 119.477 118.700 -0.005 0.000 2.166 146 N HA -0.122 4.618 4.740 0.000 0.000 0.186 146 N C 1.544 177.067 175.510 0.022 0.000 1.019 146 N CA 0.922 53.970 53.050 -0.003 0.000 0.856 146 N CB -0.074 38.401 38.487 -0.021 0.000 0.993 146 N HN 0.059 nan 8.380 nan 0.000 0.426 147 K N 0.180 120.610 120.400 0.051 0.000 2.314 147 K HA 0.196 4.517 4.320 0.000 0.000 0.198 147 K C 1.689 178.323 176.600 0.057 0.000 1.045 147 K CA 0.230 56.556 56.287 0.065 0.000 0.988 147 K CB 0.717 33.281 32.500 0.107 0.000 0.783 147 K HN 0.283 nan 8.250 nan 0.000 0.484 148 I N -1.474 119.123 120.570 0.045 0.000 5.119 148 I HA -0.008 4.162 4.170 0.000 0.000 0.327 148 I C 1.000 177.196 176.117 0.133 0.000 1.185 148 I CA 0.178 61.543 61.300 0.109 0.000 1.452 148 I CB 0.502 38.589 38.000 0.146 0.000 1.617 148 I HN -0.137 nan 8.210 nan 0.000 0.531 149 N N 2.272 121.023 118.700 0.085 0.000 2.309 149 N HA -0.192 4.548 4.740 0.000 0.000 0.182 149 N C 1.662 177.223 175.510 0.085 0.000 1.018 149 N CA 1.861 54.998 53.050 0.146 0.000 0.876 149 N CB -0.055 38.481 38.487 0.083 0.000 0.972 149 N HN 0.485 nan 8.380 nan 0.000 0.434 150 K N -0.256 120.153 120.400 0.016 0.000 2.288 150 K HA -0.051 4.269 4.320 0.000 0.000 0.201 150 K C 1.868 178.415 176.600 -0.088 0.000 1.048 150 K CA 0.903 57.178 56.287 -0.021 0.000 0.956 150 K CB 0.082 32.563 32.500 -0.031 0.000 0.746 150 K HN 0.051 nan 8.250 nan 0.000 0.461 151 K N 0.194 120.491 120.400 -0.171 0.000 2.128 151 K HA 0.058 4.378 4.320 0.000 0.000 0.202 151 K C -0.491 175.771 176.600 -0.564 0.000 1.050 151 K CA 0.431 56.447 56.287 -0.452 0.000 0.966 151 K CB 0.358 32.448 32.500 -0.684 0.000 0.759 151 K HN 0.089 nan 8.250 nan 0.000 0.454 152 F N 2.984 122.983 119.950 0.081 0.000 2.550 152 F HA 0.346 4.873 4.527 0.000 0.000 0.348 152 F C -2.379 173.488 175.800 0.112 0.000 1.219 152 F CA -3.075 54.988 58.000 0.104 0.000 1.203 152 F CB 1.174 40.296 39.000 0.203 0.000 1.436 152 F HN -0.059 nan 8.300 nan 0.000 0.541 153 P HA 0.106 nan 4.420 nan 0.000 0.271 153 P C -1.226 175.942 177.300 -0.219 0.000 1.216 153 P CA 0.244 63.377 63.100 0.055 0.000 0.771 153 P CB 0.989 32.696 31.700 0.012 0.000 0.864 154 Y N 2.834 123.232 120.300 0.163 0.000 2.504 154 Y HA 0.336 4.887 4.550 0.000 0.000 0.344 154 Y C -1.970 173.963 175.900 0.055 0.000 1.023 154 Y CA -2.389 55.696 58.100 -0.025 0.000 1.020 154 Y CB 2.235 40.504 38.460 -0.320 0.000 1.282 154 Y HN 0.307 nan 8.280 nan 0.000 0.454 155 P HA -0.093 nan 4.420 nan 0.000 0.267 155 P C -0.742 176.679 177.300 0.201 0.000 1.200 155 P CA 0.243 63.442 63.100 0.165 0.000 0.772 155 P CB 1.033 32.815 31.700 0.137 0.000 0.855 156 W N 4.029 125.383 121.300 0.090 0.000 2.471 156 W HA 0.351 5.011 4.660 0.000 0.000 0.318 156 W C -1.604 174.814 176.519 -0.169 0.000 1.034 156 W CA -0.670 56.673 57.345 -0.003 0.000 1.224 156 W CB 1.577 31.037 29.460 0.000 0.000 1.335 156 W HN 0.012 nan 8.180 nan 0.000 0.452 157 V N 7.414 127.441 119.914 0.188 0.000 2.394 157 V HA 0.371 4.492 4.120 0.000 0.000 0.282 157 V C -0.545 175.534 176.094 -0.024 0.000 1.031 157 V CA -0.379 61.987 62.300 0.109 0.000 0.881 157 V CB 0.944 32.855 31.823 0.145 0.000 0.982 157 V HN 0.230 nan 8.190 nan 0.000 0.451 158 F N 5.231 125.275 119.950 0.156 0.000 2.467 158 F HA 0.686 5.213 4.527 0.000 0.000 0.336 158 F C -0.019 176.029 175.800 0.414 0.000 1.123 158 F CA -0.516 57.634 58.000 0.250 0.000 0.964 158 F CB 1.500 40.545 39.000 0.075 0.000 1.136 158 F HN 0.191 nan 8.300 nan 0.000 0.447 159 L N 2.997 124.539 121.223 0.532 0.000 2.333 159 L HA 0.651 4.991 4.340 0.000 0.000 0.269 159 L C -0.676 176.241 176.870 0.078 0.000 1.010 159 L CA -0.967 54.035 54.840 0.270 0.000 0.818 159 L CB 2.225 44.324 42.059 0.066 0.000 1.306 159 L HN 0.558 nan 8.230 nan 0.000 0.430 160 N N -0.078 118.405 118.700 -0.362 0.000 2.405 160 N HA 0.110 4.850 4.740 0.000 0.000 0.274 160 N C -0.486 174.579 175.510 -0.741 0.000 1.170 160 N CA -0.445 52.179 53.050 -0.711 0.000 0.848 160 N CB 2.169 39.775 38.487 -1.468 0.000 1.629 160 N HN 0.703 nan 8.380 nan 0.000 0.481 161 D N 0.134 119.976 120.400 -0.931 0.000 2.347 161 D HA 0.018 4.658 4.640 0.000 0.000 0.215 161 D C -0.332 175.544 176.300 -0.707 0.000 0.976 161 D CA 0.994 54.355 54.000 -1.064 0.000 0.884 161 D CB 0.768 40.396 40.800 -1.953 0.000 0.915 161 D HN 0.537 nan 8.370 nan 0.000 0.526 162 E N 0.547 120.366 120.200 -0.636 0.000 2.320 162 E HA 0.382 4.732 4.350 0.000 0.000 0.264 162 E C -2.571 173.711 176.600 -0.530 0.000 0.923 162 E CA -2.427 53.685 56.400 -0.480 0.000 0.796 162 E CB 2.390 31.849 29.700 -0.401 0.000 1.262 162 E HN -0.019 nan 8.360 nan 0.000 0.428 163 P HA 0.063 nan 4.420 nan 0.000 0.271 163 P C -0.817 176.240 177.300 -0.404 0.000 1.218 163 P CA 0.051 62.947 63.100 -0.340 0.000 0.780 163 P CB 0.372 31.959 31.700 -0.189 0.000 0.901 164 F N 1.022 120.797 119.950 -0.293 0.000 2.459 164 F HA 0.153 4.680 4.527 0.000 0.000 0.346 164 F C 1.868 177.488 175.800 -0.301 0.000 1.128 164 F CA 0.369 58.107 58.000 -0.437 0.000 1.268 164 F CB 0.134 38.805 39.000 -0.548 0.000 1.161 164 F HN 0.263 nan 8.300 nan 0.000 0.583 165 T N -1.282 113.254 114.554 -0.031 0.000 2.849 165 T HA 0.179 4.529 4.350 0.000 0.000 0.284 165 T C 0.932 175.617 174.700 -0.024 0.000 1.004 165 T CA -0.615 61.471 62.100 -0.022 0.000 1.021 165 T CB 1.222 70.093 68.868 0.004 0.000 1.013 165 T HN 0.576 nan 8.240 nan 0.000 0.527 166 E N 0.008 120.181 120.200 -0.044 0.000 2.150 166 E HA -0.115 4.235 4.350 0.000 0.000 0.193 166 E C 2.009 178.570 176.600 -0.067 0.000 0.985 166 E CA 1.382 57.740 56.400 -0.070 0.000 0.814 166 E CB -0.281 29.386 29.700 -0.055 0.000 0.752 166 E HN 0.871 nan 8.360 nan 0.000 0.466 167 E N -0.976 119.206 120.200 -0.031 0.000 2.077 167 E HA -0.207 4.144 4.350 0.000 0.000 0.193 167 E C 1.905 178.476 176.600 -0.048 0.000 0.989 167 E CA 1.041 57.419 56.400 -0.037 0.000 0.800 167 E CB -0.301 29.391 29.700 -0.013 0.000 0.746 167 E HN 0.345 nan 8.360 nan 0.000 0.452 168 F N 1.687 121.532 119.950 -0.175 0.000 2.075 168 F HA -0.122 4.406 4.527 0.000 0.000 0.297 168 F C 2.176 177.729 175.800 -0.412 0.000 1.113 168 F CA 1.699 59.555 58.000 -0.239 0.000 1.218 168 F CB -0.094 38.807 39.000 -0.164 0.000 0.984 168 F HN -0.131 nan 8.300 nan 0.000 0.472 169 K N -0.003 120.277 120.400 -0.199 0.000 2.063 169 K HA -0.247 4.074 4.320 0.000 0.000 0.208 169 K C 2.165 178.573 176.600 -0.319 0.000 1.048 169 K CA 1.762 57.665 56.287 -0.640 0.000 0.928 169 K CB -0.372 31.611 32.500 -0.862 0.000 0.713 169 K HN 0.429 nan 8.250 nan 0.000 0.442 170 E N 0.547 120.617 120.200 -0.215 0.000 2.051 170 E HA -0.211 4.139 4.350 0.000 0.000 0.192 170 E C 1.938 178.436 176.600 -0.171 0.000 0.991 170 E CA 1.142 57.456 56.400 -0.143 0.000 0.799 170 E CB -0.023 29.611 29.700 -0.110 0.000 0.748 170 E HN 0.321 nan 8.360 nan 0.000 0.449 171 A N 0.439 123.117 122.820 -0.237 0.000 1.855 171 A HA -0.134 4.187 4.320 0.000 0.000 0.215 171 A C 2.425 179.808 177.584 -0.335 0.000 1.191 171 A CA 1.494 53.368 52.037 -0.272 0.000 0.613 171 A CB -0.769 18.041 19.000 -0.316 0.000 0.829 171 A HN 0.222 nan 8.150 nan 0.000 0.442 172 V N 0.031 119.654 119.914 -0.485 0.000 2.332 172 V HA -0.248 3.873 4.120 0.000 0.000 0.248 172 V C 2.744 178.648 176.094 -0.317 0.000 1.055 172 V CA 2.507 64.477 62.300 -0.551 0.000 1.038 172 V CB -1.367 29.952 31.823 -0.840 0.000 0.651 172 V HN 0.624 nan 8.190 nan 0.000 0.450 173 T N -0.401 114.075 114.554 -0.129 0.000 2.759 173 T HA -0.179 4.171 4.350 0.000 0.000 0.269 173 T C 1.965 176.619 174.700 -0.077 0.000 1.042 173 T CA 1.169 63.245 62.100 -0.040 0.000 1.140 173 T CB -0.215 68.683 68.868 0.049 0.000 0.864 173 T HN 0.316 nan 8.240 nan 0.000 0.455 174 K N 1.486 121.822 120.400 -0.105 0.000 2.103 174 K HA 0.230 4.550 4.320 0.000 0.000 0.204 174 K C 2.499 179.036 176.600 -0.105 0.000 1.052 174 K CA 1.089 57.321 56.287 -0.092 0.000 0.945 174 K CB -0.761 31.680 32.500 -0.098 0.000 0.722 174 K HN 0.381 nan 8.250 nan 0.000 0.443 175 A N 1.071 123.799 122.820 -0.154 0.000 2.014 175 A HA 0.013 4.333 4.320 0.000 0.000 0.218 175 A C 1.010 178.516 177.584 -0.130 0.000 1.163 175 A CA 0.377 52.320 52.037 -0.156 0.000 0.652 175 A CB 0.038 18.908 19.000 -0.215 0.000 0.808 175 A HN 0.024 nan 8.150 nan 0.000 0.449 176 V N 1.402 121.237 119.914 -0.132 0.000 2.432 176 V HA 0.201 4.322 4.120 0.000 0.000 0.275 176 V C 1.502 177.601 176.094 0.007 0.000 1.043 176 V CA 0.455 62.725 62.300 -0.050 0.000 0.925 176 V CB 1.324 33.121 31.823 -0.044 0.000 0.985 176 V HN 0.588 nan 8.190 nan 0.000 0.466 177 S N 2.634 118.358 115.700 0.041 0.000 2.470 177 S HA -0.005 4.465 4.470 0.000 0.000 0.225 177 S C 1.007 175.646 174.600 0.066 0.000 1.006 177 S CA 0.363 58.585 58.200 0.037 0.000 0.934 177 S CB -0.035 63.181 63.200 0.027 0.000 0.778 177 S HN 0.826 nan 8.310 nan 0.000 0.517 178 S N 0.874 116.647 115.700 0.121 0.000 2.694 178 S HA 0.398 4.868 4.470 0.000 0.000 0.278 178 S C -0.167 174.513 174.600 0.134 0.000 1.152 178 S CA -0.870 57.412 58.200 0.136 0.000 1.010 178 S CB 0.445 63.771 63.200 0.211 0.000 1.104 178 S HN 0.500 nan 8.310 nan 0.000 0.547 179 E N 0.301 120.578 120.200 0.129 0.000 2.376 179 E HA 0.338 4.688 4.350 0.000 0.000 0.266 179 E C -0.404 176.279 176.600 0.138 0.000 1.009 179 E CA -0.800 55.667 56.400 0.112 0.000 0.902 179 E CB 0.580 30.343 29.700 0.105 0.000 0.972 179 E HN 0.586 nan 8.360 nan 0.000 0.439 180 V N 1.536 121.485 119.914 0.058 0.000 2.581 180 V HA 0.610 4.730 4.120 0.000 0.000 0.303 180 V C -0.797 175.199 176.094 -0.163 0.000 1.041 180 V CA -0.863 61.421 62.300 -0.026 0.000 0.907 180 V CB 1.551 33.241 31.823 -0.220 0.000 0.994 180 V HN 0.627 nan 8.190 nan 0.000 0.442 181 K N 3.799 124.101 120.400 -0.163 0.000 2.397 181 K HA 0.693 5.013 4.320 0.000 0.000 0.253 181 K C -1.784 174.695 176.600 -0.202 0.000 0.932 181 K CA -0.255 55.969 56.287 -0.105 0.000 0.795 181 K CB 2.303 34.866 32.500 0.105 0.000 1.159 181 K HN 0.639 nan 8.250 nan 0.000 0.424 182 F N 0.653 120.738 119.950 0.225 0.000 2.458 182 F HA 0.585 5.112 4.527 0.000 0.000 0.336 182 F C 0.745 176.716 175.800 0.284 0.000 1.114 182 F CA -0.642 57.511 58.000 0.255 0.000 0.987 182 F CB 2.230 41.316 39.000 0.144 0.000 1.130 182 F HN 0.577 nan 8.300 nan 0.000 0.458 183 G N 2.688 111.780 108.800 0.486 0.000 2.612 183 G HA2 0.668 4.629 3.960 0.000 0.000 0.298 183 G HA3 0.668 4.629 3.960 0.000 0.000 0.298 183 G C -1.913 173.117 174.900 0.217 0.000 1.336 183 G CA -0.762 44.534 45.100 0.327 0.000 0.953 183 G HN 0.705 nan 8.290 nan 0.000 0.482 184 I N 0.372 121.043 120.570 0.168 0.000 2.607 184 I HA 0.537 4.708 4.170 0.000 0.000 0.305 184 I C -0.289 175.876 176.117 0.079 0.000 0.995 184 I CA -1.275 60.011 61.300 -0.023 0.000 1.148 184 I CB 1.480 39.422 38.000 -0.097 0.000 1.323 184 I HN 0.268 nan 8.210 nan 0.000 0.461 185 L N 7.053 128.210 121.223 -0.111 0.000 2.349 185 L HA 0.404 4.745 4.340 0.000 0.000 0.275 185 L C -2.202 174.585 176.870 -0.138 0.000 1.115 185 L CA -1.759 53.047 54.840 -0.057 0.000 0.820 185 L CB 0.110 41.986 42.059 -0.305 0.000 1.135 185 L HN 0.414 nan 8.230 nan 0.000 0.445 186 P HA 0.101 nan 4.420 nan 0.000 0.271 186 P C 0.058 177.198 177.300 -0.267 0.000 1.216 186 P CA -0.297 62.612 63.100 -0.319 0.000 0.776 186 P CB 0.623 31.966 31.700 -0.595 0.000 0.881 187 K N 2.054 122.330 120.400 -0.206 0.000 2.281 187 K HA -0.171 4.149 4.320 0.000 0.000 0.203 187 K C 1.507 178.023 176.600 -0.140 0.000 1.046 187 K CA 1.159 57.358 56.287 -0.145 0.000 0.938 187 K CB 0.047 32.471 32.500 -0.127 0.000 0.737 187 K HN 0.615 nan 8.250 nan 0.000 0.458 188 E N 0.134 120.205 120.200 -0.214 0.000 2.427 188 E HA -0.157 4.193 4.350 0.000 0.000 0.196 188 E C 0.633 177.084 176.600 -0.248 0.000 1.028 188 E CA 1.087 57.372 56.400 -0.191 0.000 0.864 188 E CB -0.222 29.378 29.700 -0.166 0.000 0.813 188 E HN 0.591 nan 8.360 nan 0.000 0.514 189 H N -1.427 117.401 119.070 -0.404 0.000 2.549 189 H HA 0.139 4.696 4.556 0.000 0.000 0.279 189 H C -0.241 175.056 175.328 -0.052 0.000 1.018 189 H CA -0.359 55.309 56.048 -0.633 0.000 1.175 189 H CB 0.410 30.018 29.762 -0.256 0.000 1.485 189 H HN 0.153 nan 8.280 nan 0.000 0.543 190 W N 2.257 123.445 121.300 -0.186 0.000 1.169 190 W HA 0.205 4.865 4.660 0.000 0.000 0.318 190 W C -1.296 174.957 176.519 -0.443 0.000 0.906 190 W CA -0.308 56.885 57.345 -0.254 0.000 1.379 190 W CB 0.731 30.008 29.460 -0.306 0.000 1.491 190 W HN 0.003 nan 8.180 nan 0.000 0.459 191 S N 0.064 115.590 115.700 -0.291 0.000 2.567 191 S HA 0.450 4.921 4.470 0.000 0.000 0.270 191 S C -1.277 173.185 174.600 -0.230 0.000 1.152 191 S CA -0.668 57.333 58.200 -0.332 0.000 0.835 191 S CB 1.585 64.690 63.200 -0.159 0.000 1.115 191 S HN 0.074 nan 8.310 nan 0.000 0.459 192 Y N 1.699 121.912 120.300 -0.145 0.000 2.620 192 Y HA 0.343 4.893 4.550 0.000 0.000 0.330 192 Y C -2.004 173.638 175.900 -0.430 0.000 1.186 192 Y CA -0.613 57.232 58.100 -0.426 0.000 1.467 192 Y CB -0.217 37.950 38.460 -0.490 0.000 1.262 192 Y HN 0.460 nan 8.280 nan 0.000 0.550 193 P HA 0.005 nan 4.420 nan 0.000 0.272 193 P C 0.324 177.201 177.300 -0.704 0.000 1.230 193 P CA -0.235 62.378 63.100 -0.812 0.000 0.788 193 P CB 0.759 31.444 31.700 -1.691 0.000 0.949 194 E N 0.803 120.699 120.200 -0.506 0.000 2.209 194 E HA -0.211 4.139 4.350 0.000 0.000 0.196 194 E C 1.093 177.644 176.600 -0.080 0.000 0.993 194 E CA 1.268 57.564 56.400 -0.173 0.000 0.819 194 E CB -1.117 28.602 29.700 0.030 0.000 0.745 194 E HN 0.665 nan 8.360 nan 0.000 0.477 195 W N 0.473 121.795 121.300 0.036 0.000 3.345 195 W HA 0.414 5.074 4.660 0.000 0.000 0.282 195 W C -0.340 176.209 176.519 0.050 0.000 1.302 195 W CA -0.754 56.624 57.345 0.055 0.000 1.724 195 W CB 0.119 29.636 29.460 0.094 0.000 1.104 195 W HN -0.213 nan 8.180 nan 0.000 0.694 196 I N 3.085 123.526 120.570 -0.214 0.000 2.353 196 I HA 0.087 4.258 4.170 0.000 0.000 0.293 196 I C -0.072 176.009 176.117 -0.060 0.000 0.992 196 I CA -1.081 60.141 61.300 -0.129 0.000 1.268 196 I CB 0.883 38.640 38.000 -0.404 0.000 1.387 196 I HN 0.004 nan 8.210 nan 0.000 0.478 197 N N 6.143 124.929 118.700 0.142 0.000 2.415 197 N HA 0.090 4.831 4.740 0.000 0.000 0.250 197 N C 0.805 176.282 175.510 -0.056 0.000 1.127 197 N CA 0.149 53.225 53.050 0.042 0.000 0.945 197 N CB 0.741 39.268 38.487 0.065 0.000 1.196 197 N HN 0.484 nan 8.380 nan 0.000 0.499 198 Q N 1.389 121.046 119.800 -0.239 0.000 2.170 198 Q HA -0.093 4.247 4.340 0.000 0.000 0.203 198 Q C 1.027 176.893 176.000 -0.223 0.000 0.976 198 Q CA 1.471 57.030 55.803 -0.406 0.000 0.858 198 Q CB 0.204 28.617 28.738 -0.541 0.000 0.907 198 Q HN 0.606 nan 8.270 nan 0.000 0.433 199 T N 0.921 115.397 114.554 -0.131 0.000 2.777 199 T HA -0.145 4.205 4.350 0.000 0.000 0.266 199 T C 1.687 176.352 174.700 -0.058 0.000 1.040 199 T CA 1.269 63.319 62.100 -0.082 0.000 1.141 199 T CB -0.065 68.766 68.868 -0.062 0.000 0.868 199 T HN 0.258 nan 8.240 nan 0.000 0.444 200 K N 1.210 121.577 120.400 -0.056 0.000 2.026 200 K HA -0.031 4.289 4.320 0.000 0.000 0.208 200 K C 2.496 179.101 176.600 0.008 0.000 1.048 200 K CA 1.299 57.549 56.287 -0.061 0.000 0.929 200 K CB -0.353 32.056 32.500 -0.153 0.000 0.713 200 K HN 0.245 nan 8.250 nan 0.000 0.439 201 A N 1.083 123.946 122.820 0.072 0.000 1.908 201 A HA -0.117 4.204 4.320 0.000 0.000 0.218 201 A C 2.353 179.978 177.584 0.069 0.000 1.181 201 A CA 1.947 54.067 52.037 0.138 0.000 0.627 201 A CB -0.871 18.163 19.000 0.056 0.000 0.818 201 A HN 0.527 nan 8.150 nan 0.000 0.445 202 A N -0.131 122.688 122.820 -0.002 0.000 1.933 202 A HA -0.166 4.154 4.320 0.000 0.000 0.218 202 A C 1.907 179.504 177.584 0.022 0.000 1.175 202 A CA 1.606 53.649 52.037 0.010 0.000 0.628 202 A CB -0.506 18.482 19.000 -0.021 0.000 0.814 202 A HN 0.657 nan 8.150 nan 0.000 0.444 203 E N -0.292 119.915 120.200 0.011 0.000 2.106 203 E HA -0.128 4.222 4.350 0.000 0.000 0.192 203 E C 1.821 178.439 176.600 0.030 0.000 0.984 203 E CA 0.891 57.298 56.400 0.012 0.000 0.806 203 E CB -0.214 29.484 29.700 -0.003 0.000 0.750 203 E HN 0.511 nan 8.360 nan 0.000 0.458 204 I N 1.320 121.921 120.570 0.051 0.000 2.179 204 I HA -0.245 3.925 4.170 0.000 0.000 0.242 204 I C 2.320 178.485 176.117 0.080 0.000 1.088 204 I CA 1.467 62.816 61.300 0.082 0.000 1.357 204 I CB -0.908 37.172 38.000 0.134 0.000 1.051 204 I HN 0.109 nan 8.210 nan 0.000 0.409 205 R N 0.633 121.180 120.500 0.078 0.000 2.075 205 R HA -0.078 4.262 4.340 0.000 0.000 0.232 205 R C 2.370 178.679 176.300 0.015 0.000 1.126 205 R CA 1.421 57.554 56.100 0.054 0.000 0.963 205 R CB -0.422 29.926 30.300 0.080 0.000 0.858 205 R HN 0.345 nan 8.270 nan 0.000 0.435 206 A N 1.468 124.301 122.820 0.021 0.000 1.908 206 A HA -0.257 4.063 4.320 0.000 0.000 0.218 206 A C 1.823 179.405 177.584 -0.003 0.000 1.181 206 A CA 2.045 54.087 52.037 0.008 0.000 0.627 206 A CB -0.560 18.447 19.000 0.011 0.000 0.818 206 A HN 0.363 nan 8.150 nan 0.000 0.445 207 D N -0.477 119.928 120.400 0.008 0.000 2.144 207 D HA 0.061 4.702 4.640 0.000 0.000 0.200 207 D C 1.661 177.955 176.300 -0.011 0.000 0.978 207 D CA 1.349 55.354 54.000 0.010 0.000 0.833 207 D CB -0.165 40.654 40.800 0.032 0.000 0.961 207 D HN 0.324 nan 8.370 nan 0.000 0.470 208 A N -0.350 122.446 122.820 -0.040 0.000 2.278 208 A HA 0.502 4.822 4.320 0.000 0.000 0.212 208 A C 2.070 179.486 177.584 -0.281 0.000 1.213 208 A CA 0.879 52.812 52.037 -0.174 0.000 0.840 208 A CB -0.516 18.323 19.000 -0.268 0.000 0.866 208 A HN 0.288 nan 8.150 nan 0.000 0.489 209 A N 0.419 123.151 122.820 -0.147 0.000 1.903 209 A HA -0.219 4.102 4.320 0.000 0.000 0.219 209 A C 2.251 179.746 177.584 -0.149 0.000 1.191 209 A CA 2.585 54.546 52.037 -0.127 0.000 0.638 209 A CB -1.047 17.918 19.000 -0.059 0.000 0.823 209 A HN 0.886 nan 8.150 nan 0.000 0.451 210 T N -4.211 110.272 114.554 -0.119 0.000 3.054 210 T HA 0.292 4.642 4.350 0.000 0.000 0.255 210 T C 1.347 175.989 174.700 -0.096 0.000 1.035 210 T CA 0.505 62.546 62.100 -0.098 0.000 0.941 210 T CB 0.246 69.082 68.868 -0.054 0.000 1.026 210 T HN 0.478 nan 8.240 nan 0.000 0.533 211 K N 0.500 120.821 120.400 -0.131 0.000 2.098 211 K HA 0.181 4.501 4.320 0.000 0.000 0.203 211 K C -0.104 176.540 176.600 0.073 0.000 1.051 211 K CA 0.779 57.057 56.287 -0.016 0.000 0.957 211 K CB 0.113 32.663 32.500 0.083 0.000 0.738 211 K HN 0.700 nan 8.250 nan 0.000 0.447 212 Y N -2.428 117.832 120.300 -0.067 0.000 2.638 212 Y HA 0.380 4.930 4.550 0.000 0.000 0.335 212 Y C -0.588 175.215 175.900 -0.161 0.000 1.155 212 Y CA -2.016 56.001 58.100 -0.138 0.000 1.046 212 Y CB 0.329 38.729 38.460 -0.101 0.000 1.303 212 Y HN -0.283 nan 8.280 nan 0.000 0.460 213 I N 3.198 123.699 120.570 -0.115 0.000 2.826 213 I HA -0.019 4.151 4.170 0.000 0.000 0.295 213 I C -0.384 175.578 176.117 -0.258 0.000 1.213 213 I CA 0.683 61.782 61.300 -0.334 0.000 1.436 213 I CB -0.863 36.886 38.000 -0.418 0.000 1.348 213 I HN 0.686 nan 8.210 nan 0.000 0.570 214 Y N 3.535 123.721 120.300 -0.191 0.000 4.798 214 Y HA -0.260 4.291 4.550 0.001 0.000 0.237 214 Y C 1.829 177.635 175.900 -0.157 0.000 1.017 214 Y CA 0.913 58.869 58.100 -0.240 0.000 2.010 214 Y CB -2.269 35.805 38.460 -0.643 0.000 1.582 214 Y HN 0.695 nan 8.280 nan 0.000 0.621 215 G N 0.157 108.806 108.800 -0.252 0.000 2.469 215 G HA2 -0.118 3.842 3.960 0.000 0.000 0.219 215 G HA3 -0.118 3.842 3.960 0.000 0.000 0.219 215 G C 1.767 176.540 174.900 -0.212 0.000 1.150 215 G CA 1.041 45.787 45.100 -0.590 0.000 0.763 215 G HN 0.773 nan 8.290 nan 0.000 0.561 216 G N -0.592 108.139 108.800 -0.115 0.000 3.042 216 G HA2 0.295 4.255 3.960 0.000 0.000 0.212 216 G HA3 0.295 4.255 3.960 0.000 0.000 0.212 216 G C 0.589 175.527 174.900 0.063 0.000 1.166 216 G CA 0.640 45.728 45.100 -0.021 0.000 0.767 216 G HN 0.475 nan 8.290 nan 0.000 0.546 217 S N 0.023 115.790 115.700 0.112 0.000 2.499 217 S HA 0.200 4.670 4.470 0.000 0.000 0.275 217 S C 1.163 175.874 174.600 0.185 0.000 1.257 217 S CA -0.316 57.987 58.200 0.172 0.000 1.050 217 S CB 1.633 64.978 63.200 0.242 0.000 0.937 217 S HN 0.469 nan 8.310 nan 0.000 0.490 218 E N 3.656 123.961 120.200 0.175 0.000 2.051 218 E HA -0.095 4.255 4.350 0.000 0.000 0.189 218 E C 1.963 178.641 176.600 0.131 0.000 0.979 218 E CA 1.308 57.807 56.400 0.165 0.000 0.803 218 E CB -0.248 29.580 29.700 0.213 0.000 0.761 218 E HN 0.813 nan 8.360 nan 0.000 0.451 219 S N -0.263 115.568 115.700 0.219 0.000 2.368 219 S HA -0.241 4.229 4.470 0.000 0.000 0.225 219 S C 2.069 176.754 174.600 0.141 0.000 1.030 219 S CA 1.076 59.436 58.200 0.267 0.000 0.999 219 S CB -0.848 62.547 63.200 0.324 0.000 0.844 219 S HN 0.478 nan 8.310 nan 0.000 0.459 220 Y N 2.856 123.163 120.300 0.013 0.000 2.151 220 Y HA -0.109 4.441 4.550 0.001 0.000 0.284 220 Y C 2.605 178.435 175.900 -0.116 0.000 1.166 220 Y CA 1.835 59.885 58.100 -0.083 0.000 1.163 220 Y CB -0.312 38.067 38.460 -0.135 0.000 0.974 220 Y HN 0.206 nan 8.280 nan 0.000 0.511 221 R N -1.348 119.122 120.500 -0.051 0.000 2.075 221 R HA -0.164 4.176 4.340 0.000 0.000 0.232 221 R C 2.096 178.097 176.300 -0.498 0.000 1.126 221 R CA 1.405 57.366 56.100 -0.232 0.000 0.963 221 R CB -0.542 29.666 30.300 -0.153 0.000 0.858 221 R HN 0.464 nan 8.270 nan 0.000 0.435 222 H N 0.211 118.978 119.070 -0.506 0.000 2.387 222 H HA -0.100 4.456 4.556 0.000 0.000 0.299 222 H C 2.115 176.797 175.328 -1.076 0.000 1.090 222 H CA 1.276 56.770 56.048 -0.924 0.000 1.332 222 H CB -0.135 28.631 29.762 -1.661 0.000 1.386 222 H HN 0.145 nan 8.280 nan 0.000 0.516 223 M N 0.649 119.780 119.600 -0.781 0.000 2.080 223 M HA -0.169 4.311 4.480 0.000 0.000 0.260 223 M C 2.419 178.573 176.300 -0.243 0.000 1.068 223 M CA 1.272 56.380 55.300 -0.321 0.000 1.109 223 M CB -1.007 31.517 32.600 -0.126 0.000 1.342 223 M HN 0.246 nan 8.290 nan 0.000 0.405 224 C N 0.058 119.119 119.300 -0.398 0.000 2.413 224 C HA -0.166 4.294 4.460 0.000 0.000 0.276 224 C C 2.920 177.680 174.990 -0.384 0.000 1.248 224 C CA 1.426 60.263 59.018 -0.303 0.000 1.742 224 C CB -1.316 26.321 27.740 -0.171 0.000 2.017 224 C HN 0.613 nan 8.230 nan 0.000 0.481 225 R N -0.906 119.218 120.500 -0.626 0.000 2.092 225 R HA -0.144 4.196 4.340 0.000 0.000 0.231 225 R C 2.252 178.357 176.300 -0.324 0.000 1.119 225 R CA 1.452 56.996 56.100 -0.926 0.000 0.970 225 R CB -0.534 29.288 30.300 -0.796 0.000 0.864 225 R HN 0.620 nan 8.270 nan 0.000 0.440 226 Y N 1.499 121.687 120.300 -0.186 0.000 2.114 226 Y HA -0.224 4.327 4.550 0.000 0.000 0.284 226 Y C 2.271 178.219 175.900 0.080 0.000 1.143 226 Y CA 1.752 59.909 58.100 0.094 0.000 1.135 226 Y CB -0.126 38.489 38.460 0.259 0.000 0.980 226 Y HN 0.092 nan 8.280 nan 0.000 0.499 227 Q N -0.304 119.503 119.800 0.012 0.000 2.170 227 Q HA -0.146 4.195 4.340 0.000 0.000 0.203 227 Q C 2.396 178.480 176.000 0.140 0.000 0.976 227 Q CA 1.609 57.425 55.803 0.021 0.000 0.858 227 Q CB -0.473 28.210 28.738 -0.092 0.000 0.907 227 Q HN 0.462 nan 8.270 nan 0.000 0.433 228 S N -0.294 115.371 115.700 -0.058 0.000 2.345 228 S HA -0.044 4.427 4.470 0.000 0.000 0.220 228 S C 1.695 176.242 174.600 -0.089 0.000 1.031 228 S CA 1.343 59.584 58.200 0.068 0.000 0.996 228 S CB -0.139 63.115 63.200 0.091 0.000 0.882 228 S HN 0.581 nan 8.310 nan 0.000 0.445 229 G N -1.469 106.779 108.800 -0.920 0.000 3.528 229 G HA2 0.427 4.388 3.960 0.000 0.000 0.266 229 G HA3 0.427 4.388 3.960 0.000 0.000 0.266 229 G C 0.338 174.013 174.900 -2.043 0.000 1.004 229 G CA -0.190 43.885 45.100 -1.709 0.000 0.853 229 G HN 0.427 nan 8.290 nan 0.000 0.501 230 F N -0.689 118.482 119.950 -1.300 0.000 2.856 230 F HA 0.212 4.739 4.527 0.000 0.000 0.338 230 F C 1.843 176.803 175.800 -1.401 0.000 1.005 230 F CA -1.067 56.020 58.000 -1.523 0.000 1.155 230 F CB -0.317 37.950 39.000 -1.221 0.000 1.010 230 F HN 0.137 nan 8.300 nan 0.000 0.587 231 F N 1.081 120.312 119.950 -1.199 0.000 2.216 231 F HA -0.149 4.378 4.527 0.000 0.000 0.300 231 F C 1.854 177.507 175.800 -0.245 0.000 1.085 231 F CA 0.893 58.509 58.000 -0.640 0.000 1.326 231 F CB -1.178 37.589 39.000 -0.389 0.000 1.027 231 F HN 0.185 nan 8.300 nan 0.000 0.497 232 W N 1.034 121.355 121.300 -1.632 0.000 3.077 232 W HA 0.262 4.923 4.660 0.000 0.000 0.245 232 W C 0.716 176.984 176.519 -0.417 0.000 1.316 232 W CA -0.106 56.557 57.345 -1.138 0.000 1.537 232 W CB -1.042 27.783 29.460 -1.058 0.000 1.131 232 W HN 0.158 nan 8.180 nan 0.000 0.695 233 R N -0.057 120.090 120.500 -0.588 0.000 2.437 233 R HA 0.050 4.390 4.340 0.000 0.000 0.257 233 R C 0.637 176.906 176.300 -0.052 0.000 0.927 233 R CA -0.281 55.621 56.100 -0.330 0.000 1.078 233 R CB -0.155 29.790 30.300 -0.592 0.000 1.161 233 R HN 0.054 nan 8.270 nan 0.000 0.529 234 H N 2.021 121.068 119.070 -0.038 0.000 2.897 234 H HA -0.020 4.537 4.556 0.000 0.000 0.347 234 H C 0.702 176.092 175.328 0.104 0.000 1.068 234 H CA 0.994 57.116 56.048 0.124 0.000 1.426 234 H CB 0.909 30.802 29.762 0.218 0.000 1.410 234 H HN 0.141 nan 8.280 nan 0.000 0.597 235 E N 3.452 123.564 120.200 -0.146 0.000 2.108 235 E HA -0.220 4.130 4.350 0.000 0.000 0.203 235 E C 2.126 178.834 176.600 0.180 0.000 1.022 235 E CA 1.441 57.843 56.400 0.003 0.000 0.823 235 E CB 0.104 29.757 29.700 -0.078 0.000 0.744 235 E HN 0.662 nan 8.360 nan 0.000 0.456 236 L N 0.121 121.606 121.223 0.437 0.000 2.456 236 L HA -0.152 4.188 4.340 0.000 0.000 0.224 236 L C 1.810 178.889 176.870 0.349 0.000 1.148 236 L CA 0.206 55.265 54.840 0.365 0.000 0.825 236 L CB 0.006 42.300 42.059 0.392 0.000 0.937 236 L HN 0.126 nan 8.230 nan 0.000 0.450 237 L N -1.278 120.147 121.223 0.338 0.000 2.616 237 L HA 0.053 4.394 4.340 0.000 0.000 0.229 237 L C 2.159 179.144 176.870 0.191 0.000 1.110 237 L CA 0.713 55.774 54.840 0.369 0.000 0.884 237 L CB -0.156 42.094 42.059 0.318 0.000 1.115 237 L HN 0.098 nan 8.230 nan 0.000 0.481 238 E N 0.481 120.735 120.200 0.090 0.000 2.114 238 E HA -0.310 4.040 4.350 0.000 0.000 0.199 238 E C 1.633 178.194 176.600 -0.065 0.000 1.008 238 E CA 1.836 58.249 56.400 0.022 0.000 0.810 238 E CB -0.011 29.695 29.700 0.009 0.000 0.739 238 E HN 0.679 nan 8.360 nan 0.000 0.456 239 E N -0.297 119.764 120.200 -0.231 0.000 2.478 239 E HA -0.108 4.242 4.350 0.000 0.000 0.198 239 E C -0.078 176.290 176.600 -0.386 0.000 1.046 239 E CA 0.412 56.599 56.400 -0.355 0.000 0.870 239 E CB -0.054 29.351 29.700 -0.491 0.000 0.818 239 E HN 0.195 nan 8.360 nan 0.000 0.527 240 Y N 0.273 120.605 120.300 0.053 0.000 2.488 240 Y HA 0.289 4.839 4.550 0.000 0.000 0.325 240 Y C 0.902 176.804 175.900 0.003 0.000 1.204 240 Y CA -1.218 56.910 58.100 0.047 0.000 1.229 240 Y CB 1.013 39.510 38.460 0.063 0.000 1.274 240 Y HN -0.160 nan 8.280 nan 0.000 0.493 241 D N -0.444 120.048 120.400 0.152 0.000 2.479 241 D HA 0.083 4.724 4.640 0.000 0.000 0.221 241 D C -0.910 175.142 176.300 -0.413 0.000 1.104 241 D CA 0.567 54.441 54.000 -0.209 0.000 0.849 241 D CB 0.483 41.065 40.800 -0.363 0.000 1.072 241 D HN 0.442 nan 8.370 nan 0.000 0.502 242 W N 0.694 122.034 121.300 0.067 0.000 2.950 242 W HA 0.458 5.118 4.660 0.000 0.000 0.340 242 W C -0.636 175.904 176.519 0.035 0.000 1.139 242 W CA -1.175 56.192 57.345 0.037 0.000 1.188 242 W CB 0.707 30.151 29.460 -0.027 0.000 1.426 242 W HN -0.217 nan 8.180 nan 0.000 0.531 243 Y N -0.684 119.822 120.300 0.342 0.000 2.588 243 Y HA 0.739 5.289 4.550 0.000 0.000 0.343 243 Y C -1.611 174.524 175.900 0.392 0.000 1.065 243 Y CA -2.343 55.907 58.100 0.250 0.000 1.038 243 Y CB 1.570 40.214 38.460 0.306 0.000 1.297 243 Y HN 0.507 nan 8.280 nan 0.000 0.467 244 W N 5.203 126.541 121.300 0.063 0.000 2.499 244 W HA 0.525 5.185 4.660 0.000 0.000 0.320 244 W C -1.210 175.265 176.519 -0.074 0.000 1.010 244 W CA -1.719 55.501 57.345 -0.208 0.000 1.267 244 W CB 1.698 30.991 29.460 -0.278 0.000 1.316 244 W HN 0.935 nan 8.180 nan 0.000 0.431 245 R N 4.382 125.105 120.500 0.371 0.000 2.389 245 R HA 0.520 4.860 4.340 0.000 0.000 0.295 245 R C -1.503 174.912 176.300 0.192 0.000 1.075 245 R CA 0.096 56.352 56.100 0.260 0.000 1.005 245 R CB 0.908 31.326 30.300 0.197 0.000 0.987 245 R HN 0.238 nan 8.270 nan 0.000 0.452 246 V N 4.385 124.380 119.914 0.136 0.000 2.686 246 V HA 0.313 4.434 4.120 0.000 0.000 0.306 246 V C -0.592 175.662 176.094 0.267 0.000 1.065 246 V CA -0.807 61.594 62.300 0.169 0.000 0.894 246 V CB 1.944 33.791 31.823 0.041 0.000 1.004 246 V HN 0.880 nan 8.190 nan 0.000 0.424 247 E N 5.170 125.552 120.200 0.303 0.000 2.249 247 E HA 0.513 4.863 4.350 0.000 0.000 0.263 247 E C -2.607 174.168 176.600 0.291 0.000 0.950 247 E CA -1.991 54.588 56.400 0.299 0.000 0.827 247 E CB 2.309 32.193 29.700 0.306 0.000 1.220 247 E HN 0.423 nan 8.360 nan 0.000 0.411 248 P HA -0.015 nan 4.420 nan 0.000 0.272 248 P C -0.493 176.901 177.300 0.157 0.000 1.240 248 P CA 0.103 63.326 63.100 0.205 0.000 0.791 248 P CB 0.374 32.190 31.700 0.193 0.000 0.978 249 D N -1.832 118.641 120.400 0.123 0.000 2.870 249 D HA -0.165 4.475 4.640 0.000 0.000 0.228 249 D C 0.073 176.389 176.300 0.026 0.000 1.147 249 D CA 0.960 55.004 54.000 0.072 0.000 0.757 249 D CB -1.303 39.514 40.800 0.028 0.000 1.091 249 D HN 0.212 nan 8.370 nan 0.000 0.429 250 I N 0.443 121.054 120.570 0.068 0.000 2.676 250 I HA 0.318 4.489 4.170 0.000 0.000 0.309 250 I C 0.580 176.566 176.117 -0.219 0.000 0.990 250 I CA -0.339 60.949 61.300 -0.020 0.000 1.168 250 I CB 1.288 39.405 38.000 0.195 0.000 1.343 250 I HN -0.184 nan 8.210 nan 0.000 0.482 251 K N 5.160 125.247 120.400 -0.523 0.000 2.371 251 K HA 0.638 4.958 4.320 0.000 0.000 0.251 251 K C -1.516 174.597 176.600 -0.812 0.000 0.934 251 K CA -0.692 54.849 56.287 -1.243 0.000 0.798 251 K CB 2.221 33.935 32.500 -1.309 0.000 1.204 251 K HN 0.367 nan 8.250 nan 0.000 0.427 252 L N 3.581 124.376 121.223 -0.713 0.000 2.316 252 L HA 0.309 4.649 4.340 0.000 0.000 0.280 252 L C -0.063 176.756 176.870 -0.086 0.000 1.006 252 L CA -0.566 54.206 54.840 -0.112 0.000 0.836 252 L CB 0.684 42.821 42.059 0.131 0.000 1.221 252 L HN 0.722 nan 8.230 nan 0.000 0.418 253 Y N 1.124 121.442 120.300 0.031 0.000 2.395 253 Y HA -0.022 4.529 4.550 0.000 0.000 0.293 253 Y C 1.084 176.996 175.900 0.020 0.000 1.123 253 Y CA -0.137 57.981 58.100 0.030 0.000 1.227 253 Y CB 0.112 38.587 38.460 0.025 0.000 1.012 253 Y HN 0.460 nan 8.280 nan 0.000 0.552 254 c N -0.547 118.158 118.600 0.174 0.000 2.848 254 c HA 0.382 4.952 4.570 0.000 0.000 0.317 254 c C -0.258 173.880 174.090 0.079 0.000 1.260 254 c CA -1.722 54.651 56.329 0.073 0.000 1.656 254 c CB 1.546 44.066 42.510 0.017 0.000 2.174 254 c HN 0.136 nan 8.230 nan 0.000 0.479 255 D N 0.620 121.051 120.400 0.052 0.000 2.362 255 D HA 0.403 5.044 4.640 0.000 0.000 0.242 255 D C -0.544 175.789 176.300 0.055 0.000 1.132 255 D CA 0.481 54.515 54.000 0.056 0.000 0.907 255 D CB 0.763 41.591 40.800 0.046 0.000 1.195 255 D HN 0.407 nan 8.370 nan 0.000 0.429 256 I N 2.086 122.689 120.570 0.056 0.000 2.411 256 I HA 0.112 4.283 4.170 0.000 0.000 0.284 256 I C 0.584 176.764 176.117 0.104 0.000 1.012 256 I CA -0.497 60.802 61.300 -0.001 0.000 1.119 256 I CB 1.079 39.028 38.000 -0.086 0.000 1.261 256 I HN 0.054 nan 8.210 nan 0.000 0.448 257 N N 5.948 124.757 118.700 0.181 0.000 2.295 257 N HA 0.097 4.838 4.740 0.000 0.000 0.221 257 N C -0.961 174.869 175.510 0.534 0.000 1.129 257 N CA 0.184 53.436 53.050 0.336 0.000 0.836 257 N CB 0.288 38.918 38.487 0.238 0.000 1.040 257 N HN 0.568 nan 8.380 nan 0.000 0.494 258 Y N -2.605 117.839 120.300 0.241 0.000 2.597 258 Y HA 0.413 4.963 4.550 0.000 0.000 0.340 258 Y C -0.765 174.692 175.900 -0.739 0.000 1.097 258 Y CA -1.648 56.334 58.100 -0.195 0.000 1.037 258 Y CB 0.554 38.949 38.460 -0.108 0.000 1.305 258 Y HN -0.269 nan 8.280 nan 0.000 0.463 259 D N 1.852 121.595 120.400 -1.094 0.000 2.344 259 D HA 0.125 4.765 4.640 0.000 0.000 0.253 259 D C 0.918 177.029 176.300 -0.314 0.000 1.255 259 D CA 0.246 53.740 54.000 -0.843 0.000 0.894 259 D CB 1.564 42.018 40.800 -0.577 0.000 1.067 259 D HN 0.572 nan 8.370 nan 0.000 0.492 260 V N 4.686 124.306 119.914 -0.490 0.000 2.287 260 V HA -0.280 3.841 4.120 0.000 0.000 0.248 260 V C 2.009 177.872 176.094 -0.384 0.000 1.053 260 V CA 1.404 63.406 62.300 -0.498 0.000 1.027 260 V CB -0.731 30.525 31.823 -0.945 0.000 0.646 260 V HN 0.503 nan 8.190 nan 0.000 0.447 261 F N 0.576 120.262 119.950 -0.439 0.000 2.134 261 F HA -0.147 4.380 4.527 0.000 0.000 0.299 261 F C 2.441 177.881 175.800 -0.600 0.000 1.097 261 F CA 1.949 59.547 58.000 -0.669 0.000 1.264 261 F CB -0.649 37.827 39.000 -0.873 0.000 1.001 261 F HN 0.049 nan 8.300 nan 0.000 0.479 262 K N -0.729 119.593 120.400 -0.130 0.000 2.057 262 K HA -0.254 4.066 4.320 0.000 0.000 0.207 262 K C 2.210 178.734 176.600 -0.126 0.000 1.049 262 K CA 1.755 57.979 56.287 -0.105 0.000 0.931 262 K CB -0.581 31.905 32.500 -0.023 0.000 0.714 262 K HN 0.380 nan 8.250 nan 0.000 0.440 263 W N 1.256 122.436 121.300 -0.200 0.000 2.355 263 W HA -0.235 4.426 4.660 0.000 0.000 0.309 263 W C 1.866 178.215 176.519 -0.282 0.000 1.206 263 W CA 1.366 58.602 57.345 -0.182 0.000 1.284 263 W CB -0.010 29.434 29.460 -0.027 0.000 1.145 263 W HN 0.018 nan 8.180 nan 0.000 0.502 264 M N 0.343 119.908 119.600 -0.059 0.000 2.080 264 M HA -0.283 4.198 4.480 0.000 0.000 0.260 264 M C 2.185 178.182 176.300 -0.506 0.000 1.068 264 M CA 2.175 57.295 55.300 -0.300 0.000 1.109 264 M CB -1.878 30.417 32.600 -0.508 0.000 1.342 264 M HN 0.327 nan 8.290 nan 0.000 0.405 265 Q N 0.314 119.778 119.800 -0.561 0.000 2.020 265 Q HA -0.195 4.145 4.340 0.000 0.000 0.202 265 Q C 1.798 177.640 176.000 -0.264 0.000 0.982 265 Q CA 1.457 57.166 55.803 -0.157 0.000 0.838 265 Q CB 0.059 28.756 28.738 -0.068 0.000 0.899 265 Q HN 0.366 nan 8.270 nan 0.000 0.423 266 E N 0.598 120.583 120.200 -0.359 0.000 2.118 266 E HA -0.129 4.222 4.350 0.000 0.000 0.195 266 E C 1.328 177.596 176.600 -0.553 0.000 0.992 266 E CA 0.909 57.075 56.400 -0.390 0.000 0.804 266 E CB -0.229 29.247 29.700 -0.374 0.000 0.741 266 E HN 0.475 nan 8.360 nan 0.000 0.458 267 N N 0.832 119.033 118.700 -0.831 0.000 2.322 267 N HA -0.022 4.718 4.740 0.000 0.000 0.194 267 N C -0.613 174.436 175.510 -0.769 0.000 1.126 267 N CA 0.064 52.570 53.050 -0.907 0.000 0.845 267 N CB 0.466 38.013 38.487 -1.566 0.000 0.976 267 N HN 0.186 nan 8.380 nan 0.000 0.475 268 E N 0.657 120.324 120.200 -0.888 0.000 2.297 268 E HA -0.171 4.179 4.350 0.000 0.000 0.228 268 E C -0.694 175.415 176.600 -0.818 0.000 1.213 268 E CA 0.743 56.276 56.400 -1.446 0.000 0.712 268 E CB -0.581 28.459 29.700 -1.101 0.000 1.202 268 E HN 0.180 nan 8.360 nan 0.000 0.376 269 K N -0.168 119.993 120.400 -0.399 0.000 2.118 269 K HA 0.434 4.755 4.320 0.000 0.000 0.254 269 K C 0.798 177.609 176.600 0.351 0.000 0.961 269 K CA -0.564 55.716 56.287 -0.013 0.000 0.876 269 K CB 2.001 34.491 32.500 -0.017 0.000 1.077 269 K HN -0.032 nan 8.250 nan 0.000 0.440 270 V N 0.255 120.356 119.914 0.310 0.000 3.151 270 V HA 0.111 4.231 4.120 0.000 0.000 0.241 270 V C -0.440 175.771 176.094 0.196 0.000 1.173 270 V CA 0.283 62.742 62.300 0.265 0.000 1.154 270 V CB 0.143 32.043 31.823 0.129 0.000 0.898 270 V HN 0.658 nan 8.190 nan 0.000 0.473 271 Y N 0.875 121.209 120.300 0.056 0.000 2.326 271 Y HA 0.724 5.275 4.550 0.000 0.000 0.329 271 Y C 0.071 176.005 175.900 0.058 0.000 0.973 271 Y CA -0.722 57.389 58.100 0.018 0.000 1.162 271 Y CB 1.504 39.928 38.460 -0.060 0.000 1.147 271 Y HN 0.098 nan 8.280 nan 0.000 0.456 272 G N 5.772 114.431 108.800 -0.236 0.000 2.470 272 G HA2 0.567 4.528 3.960 0.000 0.000 0.320 272 G HA3 0.567 4.528 3.960 0.000 0.000 0.320 272 G C -1.724 173.186 174.900 0.018 0.000 1.245 272 G CA -0.577 44.500 45.100 -0.039 0.000 0.935 272 G HN 0.624 nan 8.290 nan 0.000 0.476 273 F N -0.246 119.659 119.950 -0.076 0.000 2.692 273 F HA 0.812 5.339 4.527 0.000 0.000 0.320 273 F C 0.698 176.483 175.800 -0.026 0.000 1.123 273 F CA -0.395 57.651 58.000 0.076 0.000 0.961 273 F CB 1.476 40.499 39.000 0.038 0.000 1.383 273 F HN 0.539 nan 8.300 nan 0.000 0.483 274 T N -1.825 112.608 114.554 -0.201 0.000 3.321 274 T HA 0.374 4.724 4.350 0.000 0.000 0.251 274 T C 0.030 174.863 174.700 0.221 0.000 0.999 274 T CA 0.456 62.364 62.100 -0.321 0.000 1.186 274 T CB -0.197 68.193 68.868 -0.797 0.000 1.163 274 T HN 0.465 nan 8.240 nan 0.000 0.399 275 V N 3.497 123.661 119.914 0.418 0.000 2.539 275 V HA 0.734 4.854 4.120 0.000 0.000 0.292 275 V C 0.016 176.395 176.094 0.476 0.000 1.045 275 V CA -0.486 62.076 62.300 0.437 0.000 0.945 275 V CB 1.367 33.471 31.823 0.470 0.000 0.993 275 V HN 0.879 nan 8.190 nan 0.000 0.464 276 S N 4.685 120.502 115.700 0.195 0.000 2.599 276 S HA 0.914 5.384 4.470 0.000 0.000 0.287 276 S C -0.873 173.551 174.600 -0.293 0.000 1.105 276 S CA -0.680 57.523 58.200 0.005 0.000 0.899 276 S CB 2.331 65.593 63.200 0.103 0.000 1.100 276 S HN 0.813 nan 8.310 nan 0.000 0.482 277 I N 0.109 120.321 120.570 -0.597 0.000 3.021 277 I HA 0.418 4.588 4.170 0.000 0.000 0.305 277 I C -1.869 173.728 176.117 -0.867 0.000 1.434 277 I CA -0.834 60.057 61.300 -0.681 0.000 0.969 277 I CB 1.889 39.511 38.000 -0.630 0.000 1.328 277 I HN 0.926 nan 8.210 nan 0.000 0.486 278 H N 2.677 121.242 119.070 -0.842 0.000 2.620 278 H HA 0.363 4.920 4.556 0.001 0.000 0.313 278 H C -0.549 174.512 175.328 -0.444 0.000 1.075 278 H CA -0.198 55.431 56.048 -0.697 0.000 1.397 278 H CB 0.896 30.166 29.762 -0.820 0.000 1.446 278 H HN 0.346 nan 8.280 nan 0.000 0.493 279 E N 1.964 122.165 120.200 0.002 0.000 2.390 279 E HA 0.040 4.391 4.350 0.000 0.000 0.261 279 E C -1.020 175.585 176.600 0.009 0.000 1.076 279 E CA -0.383 56.058 56.400 0.068 0.000 0.905 279 E CB 0.378 30.074 29.700 -0.007 0.000 0.984 279 E HN 0.425 nan 8.360 nan 0.000 0.427 280 Y N 2.595 123.015 120.300 0.200 0.000 2.584 280 Y HA 0.063 4.614 4.550 0.000 0.000 0.351 280 Y C 1.481 177.418 175.900 0.062 0.000 1.030 280 Y CA 0.174 58.369 58.100 0.157 0.000 1.332 280 Y CB 0.476 39.033 38.460 0.163 0.000 1.148 280 Y HN 0.754 nan 8.280 nan 0.000 0.528 281 E N 1.983 122.282 120.200 0.165 0.000 2.209 281 E HA -0.199 4.151 4.350 0.000 0.000 0.196 281 E C 1.959 178.599 176.600 0.067 0.000 0.993 281 E CA 1.061 57.517 56.400 0.093 0.000 0.819 281 E CB 0.101 29.834 29.700 0.056 0.000 0.745 281 E HN 0.609 nan 8.360 nan 0.000 0.477 282 V N 0.898 120.824 119.914 0.019 0.000 2.828 282 V HA -0.216 3.904 4.120 0.000 0.000 0.260 282 V C 2.141 178.070 176.094 -0.275 0.000 1.101 282 V CA 2.314 64.546 62.300 -0.114 0.000 1.123 282 V CB -0.545 31.178 31.823 -0.167 0.000 0.704 282 V HN 0.661 nan 8.190 nan 0.000 0.493 283 T N -2.062 112.383 114.554 -0.181 0.000 3.065 283 T HA 0.158 4.508 4.350 0.000 0.000 0.252 283 T C 0.936 175.772 174.700 0.228 0.000 1.099 283 T CA 0.748 62.796 62.100 -0.087 0.000 1.063 283 T CB -0.155 68.758 68.868 0.074 0.000 0.948 283 T HN 0.676 nan 8.240 nan 0.000 0.506 284 I N -2.713 117.991 120.570 0.224 0.000 3.007 284 I HA 0.462 4.633 4.170 0.000 0.000 0.333 284 I C -2.428 173.845 176.117 0.260 0.000 1.489 284 I CA -2.280 59.201 61.300 0.301 0.000 0.906 284 I CB 0.980 39.015 38.000 0.058 0.000 1.702 284 I HN -0.228 nan 8.210 nan 0.000 0.548 285 P HA -0.201 nan 4.420 nan 0.000 0.216 285 P C 1.531 178.973 177.300 0.235 0.000 1.154 285 P CA 2.402 65.626 63.100 0.206 0.000 0.865 285 P CB -0.029 31.774 31.700 0.171 0.000 0.789 286 T N -5.065 109.692 114.554 0.337 0.000 3.054 286 T HA 0.153 4.503 4.350 0.000 0.000 0.255 286 T C 1.449 176.267 174.700 0.198 0.000 1.035 286 T CA -0.268 62.014 62.100 0.303 0.000 0.941 286 T CB -0.789 68.279 68.868 0.333 0.000 1.026 286 T HN -0.140 nan 8.240 nan 0.000 0.533 287 L N 0.917 122.108 121.223 -0.053 0.000 1.990 287 L HA 0.033 4.374 4.340 0.000 0.000 0.213 287 L C 2.206 178.886 176.870 -0.316 0.000 1.072 287 L CA 1.905 56.306 54.840 -0.732 0.000 0.755 287 L CB -1.064 40.347 42.059 -1.079 0.000 0.889 287 L HN 0.545 nan 8.230 nan 0.000 0.432 288 W N -0.021 121.123 121.300 -0.260 0.000 2.354 288 W HA -0.303 4.357 4.660 0.000 0.000 0.315 288 W C 2.495 178.958 176.519 -0.094 0.000 1.206 288 W CA 1.823 59.043 57.345 -0.208 0.000 1.290 288 W CB -0.239 29.164 29.460 -0.096 0.000 1.152 288 W HN 0.379 nan 8.180 nan 0.000 0.489 289 Q N 0.426 120.257 119.800 0.052 0.000 2.135 289 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 289 Q C 2.047 178.002 176.000 -0.074 0.000 0.981 289 Q CA 3.025 58.822 55.803 -0.010 0.000 0.856 289 Q CB -0.885 27.912 28.738 0.098 0.000 0.902 289 Q HN 0.092 nan 8.270 nan 0.000 0.425 290 T N -0.365 114.161 114.554 -0.047 0.000 2.746 290 T HA -0.094 4.257 4.350 0.000 0.000 0.267 290 T C 1.899 176.573 174.700 -0.043 0.000 1.039 290 T CA 1.421 63.511 62.100 -0.016 0.000 1.142 290 T CB -0.306 68.571 68.868 0.014 0.000 0.866 290 T HN 0.266 nan 8.240 nan 0.000 0.444 291 S N 1.139 116.737 115.700 -0.170 0.000 2.383 291 S HA 0.015 4.485 4.470 0.000 0.000 0.227 291 S C 2.065 176.555 174.600 -0.183 0.000 1.026 291 S CA 0.832 58.967 58.200 -0.108 0.000 0.981 291 S CB -0.239 62.768 63.200 -0.321 0.000 0.818 291 S HN 0.294 nan 8.310 nan 0.000 0.472 292 M N 1.669 121.013 119.600 -0.426 0.000 2.229 292 M HA -0.026 4.454 4.480 0.000 0.000 0.264 292 M C 1.217 177.450 176.300 -0.112 0.000 1.063 292 M CA 1.074 56.173 55.300 -0.336 0.000 1.114 292 M CB -1.353 31.011 32.600 -0.393 0.000 1.387 292 M HN 0.162 nan 8.290 nan 0.000 0.420 293 D N -0.330 120.043 120.400 -0.045 0.000 2.149 293 D HA -0.116 4.524 4.640 0.000 0.000 0.201 293 D C 1.791 178.122 176.300 0.052 0.000 0.972 293 D CA 0.780 54.784 54.000 0.007 0.000 0.835 293 D CB -0.399 40.420 40.800 0.031 0.000 0.966 293 D HN 0.264 nan 8.370 nan 0.000 0.476 294 F N 1.867 121.807 119.950 -0.016 0.000 2.069 294 F HA -0.214 4.313 4.527 0.000 0.000 0.298 294 F C 2.055 177.884 175.800 0.048 0.000 1.113 294 F CA 1.166 59.198 58.000 0.053 0.000 1.214 294 F CB -0.179 38.919 39.000 0.164 0.000 0.978 294 F HN -0.156 nan 8.300 nan 0.000 0.474 295 I N 0.564 121.125 120.570 -0.014 0.000 2.361 295 I HA -0.270 3.900 4.170 0.000 0.000 0.251 295 I C 2.379 178.405 176.117 -0.151 0.000 1.133 295 I CA 1.365 62.605 61.300 -0.101 0.000 1.413 295 I CB -1.406 36.582 38.000 -0.018 0.000 1.073 295 I HN 0.259 nan 8.210 nan 0.000 0.424 296 K N 0.975 121.307 120.400 -0.113 0.000 2.057 296 K HA -0.168 4.153 4.320 0.000 0.000 0.207 296 K C 1.884 178.402 176.600 -0.135 0.000 1.049 296 K CA 1.140 57.367 56.287 -0.099 0.000 0.931 296 K CB 0.197 32.660 32.500 -0.063 0.000 0.714 296 K HN 0.037 nan 8.250 nan 0.000 0.440 297 K N 0.497 120.794 120.400 -0.172 0.000 2.365 297 K HA 0.032 4.353 4.320 0.000 0.000 0.197 297 K C 0.224 176.653 176.600 -0.285 0.000 1.042 297 K CA 0.590 56.763 56.287 -0.189 0.000 0.987 297 K CB 0.200 32.612 32.500 -0.148 0.000 0.779 297 K HN 0.216 nan 8.250 nan 0.000 0.484 298 N N 1.231 119.689 118.700 -0.404 0.000 2.679 298 N HA 0.102 4.843 4.740 0.000 0.000 0.302 298 N C -2.180 173.082 175.510 -0.412 0.000 1.941 298 N CA -0.918 51.823 53.050 -0.516 0.000 0.875 298 N CB 1.402 39.444 38.487 -0.741 0.000 1.278 298 N HN -0.045 nan 8.380 nan 0.000 0.490 299 P HA -0.210 nan 4.420 nan 0.000 0.218 299 P C 1.237 178.436 177.300 -0.167 0.000 1.146 299 P CA 1.384 64.382 63.100 -0.170 0.000 0.813 299 P CB 0.351 31.973 31.700 -0.130 0.000 0.778 300 E N -0.467 119.563 120.200 -0.285 0.000 2.268 300 E HA -0.193 4.157 4.350 0.000 0.000 0.195 300 E C 1.265 177.778 176.600 -0.146 0.000 0.995 300 E CA 1.129 57.380 56.400 -0.248 0.000 0.836 300 E CB -1.080 28.415 29.700 -0.341 0.000 0.763 300 E HN 0.293 nan 8.360 nan 0.000 0.491 301 Y N 0.555 120.775 120.300 -0.132 0.000 2.546 301 Y HA 0.203 4.754 4.550 0.000 0.000 0.287 301 Y C 0.995 176.911 175.900 0.028 0.000 1.158 301 Y CA -0.649 57.351 58.100 -0.167 0.000 1.307 301 Y CB -0.143 38.082 38.460 -0.391 0.000 1.036 301 Y HN 0.002 nan 8.280 nan 0.000 0.532 302 L N 1.981 123.315 121.223 0.185 0.000 2.325 302 L HA 0.143 4.483 4.340 0.000 0.000 0.284 302 L C 0.151 177.103 176.870 0.137 0.000 1.089 302 L CA -0.224 54.731 54.840 0.192 0.000 0.836 302 L CB -0.173 41.944 42.059 0.096 0.000 1.184 302 L HN 0.047 nan 8.230 nan 0.000 0.444 303 D N 3.631 124.128 120.400 0.162 0.000 2.424 303 D HA -0.057 4.583 4.640 0.000 0.000 0.244 303 D C 0.944 177.289 176.300 0.075 0.000 1.134 303 D CA -0.107 53.958 54.000 0.108 0.000 0.881 303 D CB 1.210 42.078 40.800 0.113 0.000 1.191 303 D HN 0.703 nan 8.370 nan 0.000 0.445 304 E N 3.489 123.720 120.200 0.052 0.000 2.209 304 E HA -0.215 4.136 4.350 0.000 0.000 0.196 304 E C -0.108 176.514 176.600 0.036 0.000 0.993 304 E CA 1.123 57.545 56.400 0.036 0.000 0.819 304 E CB -0.110 29.604 29.700 0.024 0.000 0.745 304 E HN 0.380 nan 8.360 nan 0.000 0.477 305 N N 2.082 120.807 118.700 0.041 0.000 2.610 305 N HA 0.055 4.796 4.740 0.000 0.000 0.309 305 N C -0.354 175.183 175.510 0.044 0.000 1.536 305 N CA -0.222 52.849 53.050 0.035 0.000 0.954 305 N CB 0.221 38.724 38.487 0.026 0.000 1.310 305 N HN 0.284 nan 8.380 nan 0.000 0.502 306 N N -0.233 118.501 118.700 0.056 0.000 2.366 306 N HA 0.072 4.813 4.740 0.000 0.000 0.277 306 N C 0.431 175.981 175.510 0.066 0.000 1.275 306 N CA -0.367 52.723 53.050 0.067 0.000 0.964 306 N CB 0.689 39.224 38.487 0.079 0.000 1.167 306 N HN -0.019 nan 8.380 nan 0.000 0.568 307 L N 0.262 121.536 121.223 0.086 0.000 2.851 307 L HA 0.168 4.508 4.340 0.000 0.000 0.237 307 L C 1.340 178.302 176.870 0.154 0.000 1.257 307 L CA -0.060 54.847 54.840 0.111 0.000 1.061 307 L CB -0.512 41.634 42.059 0.145 0.000 1.372 307 L HN 0.645 nan 8.230 nan 0.000 0.493 308 M N -0.262 119.412 119.600 0.124 0.000 2.144 308 M HA -0.226 4.254 4.480 0.000 0.000 0.260 308 M C 2.039 178.422 176.300 0.138 0.000 1.067 308 M CA 1.891 57.279 55.300 0.146 0.000 1.095 308 M CB -0.309 32.367 32.600 0.126 0.000 1.365 308 M HN 0.118 nan 8.290 nan 0.000 0.406 309 S N -0.387 115.378 115.700 0.109 0.000 2.440 309 S HA -0.117 4.354 4.470 0.000 0.000 0.238 309 S C 1.540 176.199 174.600 0.098 0.000 1.010 309 S CA 1.244 59.492 58.200 0.079 0.000 0.972 309 S CB -0.750 62.482 63.200 0.053 0.000 0.774 309 S HN 0.687 nan 8.310 nan 0.000 0.501 310 F N 1.863 121.804 119.950 -0.015 0.000 2.234 310 F HA 0.136 4.663 4.527 0.001 0.000 0.296 310 F C 1.495 177.248 175.800 -0.077 0.000 1.089 310 F CA 1.026 59.000 58.000 -0.044 0.000 1.343 310 F CB -0.200 38.802 39.000 0.002 0.000 1.040 310 F HN 0.085 nan 8.300 nan 0.000 0.498 311 L N -1.097 120.091 121.223 -0.059 0.000 2.341 311 L HA 0.114 4.455 4.340 0.000 0.000 0.214 311 L C 0.824 177.583 176.870 -0.186 0.000 1.115 311 L CA 0.515 55.285 54.840 -0.117 0.000 0.820 311 L CB -0.435 41.716 42.059 0.153 0.000 0.944 311 L HN 0.111 nan 8.230 nan 0.000 0.452 312 S N -0.999 114.632 115.700 -0.115 0.000 2.546 312 S HA 0.380 4.850 4.470 0.000 0.000 0.274 312 S C -0.034 174.519 174.600 -0.078 0.000 1.121 312 S CA -0.747 57.369 58.200 -0.139 0.000 0.887 312 S CB 1.231 64.415 63.200 -0.027 0.000 1.094 312 S HN 0.071 nan 8.310 nan 0.000 0.474 313 N N 1.892 120.537 118.700 -0.092 0.000 2.205 313 N HA 0.131 4.871 4.740 0.000 0.000 0.201 313 N C -0.611 174.885 175.510 -0.023 0.000 1.128 313 N CA 0.276 53.293 53.050 -0.054 0.000 0.867 313 N CB 0.358 38.805 38.487 -0.068 0.000 0.996 313 N HN 0.748 nan 8.380 nan 0.000 0.503 314 D N -0.732 119.662 120.400 -0.010 0.000 2.819 314 D HA 0.148 4.788 4.640 0.000 0.000 0.326 314 D C -0.408 175.922 176.300 0.051 0.000 1.408 314 D CA -0.584 53.426 54.000 0.017 0.000 0.811 314 D CB -0.596 40.212 40.800 0.014 0.000 1.148 314 D HN -0.229 nan 8.370 nan 0.000 0.457 315 N N 0.730 119.466 118.700 0.060 0.000 2.740 315 N HA -0.177 4.563 4.740 0.000 0.000 0.248 315 N C 1.126 176.720 175.510 0.141 0.000 1.062 315 N CA 1.338 54.441 53.050 0.087 0.000 0.704 315 N CB -1.205 37.320 38.487 0.063 0.000 0.968 315 N HN 0.750 nan 8.380 nan 0.000 0.547 316 G N -0.912 108.023 108.800 0.225 0.000 2.232 316 G HA2 -0.354 3.606 3.960 0.000 0.000 0.226 316 G HA3 -0.354 3.606 3.960 0.000 0.000 0.226 316 G C 0.959 176.118 174.900 0.432 0.000 0.996 316 G CA 0.705 46.041 45.100 0.393 0.000 0.626 316 G HN 0.369 nan 8.290 nan 0.000 0.509 317 K N 1.373 121.919 120.400 0.242 0.000 2.001 317 K HA -0.032 4.289 4.320 0.000 0.000 0.214 317 K C 1.599 178.362 176.600 0.271 0.000 1.050 317 K CA 2.288 58.700 56.287 0.208 0.000 0.934 317 K CB -0.742 31.822 32.500 0.106 0.000 0.718 317 K HN 0.908 nan 8.250 nan 0.000 0.443 318 T N -3.116 111.492 114.554 0.091 0.000 2.901 318 T HA 0.308 4.658 4.350 0.000 0.000 0.293 318 T C -0.855 173.421 174.700 -0.707 0.000 1.084 318 T CA -0.932 61.067 62.100 -0.168 0.000 1.008 318 T CB 1.410 70.209 68.868 -0.115 0.000 1.170 318 T HN 0.058 nan 8.240 nan 0.000 0.509 319 Y N 2.996 122.492 120.300 -1.340 0.000 2.313 319 Y HA 0.359 4.909 4.550 0.000 0.000 0.332 319 Y C 1.121 176.613 175.900 -0.680 0.000 1.071 319 Y CA -1.793 55.413 58.100 -1.490 0.000 1.169 319 Y CB 0.974 38.631 38.460 -1.337 0.000 1.192 319 Y HN 0.848 nan 8.280 nan 0.000 0.487 320 N N 5.046 123.360 118.700 -0.642 0.000 2.461 320 N HA -0.009 4.731 4.740 0.000 0.000 0.188 320 N C 0.381 175.462 175.510 -0.714 0.000 1.134 320 N CA 1.015 53.747 53.050 -0.530 0.000 0.878 320 N CB -0.225 38.037 38.487 -0.375 0.000 0.972 320 N HN 0.893 nan 8.380 nan 0.000 0.456 321 L N -2.946 117.344 121.223 -1.555 0.000 4.892 321 L HA -0.231 4.110 4.340 0.000 0.000 0.403 321 L C -0.516 175.800 176.870 -0.923 0.000 0.913 321 L CA -0.038 53.955 54.840 -1.412 0.000 1.653 321 L CB -2.609 39.125 42.059 -0.541 0.000 1.780 321 L HN 0.203 nan 8.230 nan 0.000 0.597 322 c N 1.639 119.653 118.600 -0.977 0.000 2.653 322 c HA 0.489 5.060 4.570 0.000 0.000 0.421 322 c C 0.757 174.525 174.090 -0.538 0.000 1.334 322 c CA 0.420 56.168 56.329 -0.969 0.000 1.885 322 c CB -0.424 41.197 42.510 -1.482 0.000 2.645 322 c HN 0.457 nan 8.230 nan 0.000 0.601 323 H N 0.159 118.947 119.070 -0.470 0.000 3.014 323 H HA 0.425 4.981 4.556 0.000 0.000 0.337 323 H C -1.693 173.554 175.328 -0.134 0.000 1.320 323 H CA -1.022 54.892 56.048 -0.223 0.000 1.128 323 H CB 0.246 30.014 29.762 0.010 0.000 1.862 323 H HN 0.373 nan 8.280 nan 0.000 0.536 324 F N 0.281 120.368 119.950 0.228 0.000 2.412 324 F HA 0.149 4.676 4.527 0.001 0.000 0.348 324 F C 0.353 176.414 175.800 0.435 0.000 1.102 324 F CA -0.555 57.492 58.000 0.079 0.000 1.196 324 F CB 0.488 39.456 39.000 -0.053 0.000 1.144 324 F HN 0.409 nan 8.300 nan 0.000 0.541 325 W N 3.831 125.359 121.300 0.381 0.000 2.581 325 W HA 0.178 4.839 4.660 0.000 0.000 0.359 325 W C 1.533 178.298 176.519 0.409 0.000 1.167 325 W CA -0.770 56.797 57.345 0.370 0.000 1.517 325 W CB 0.114 29.766 29.460 0.319 0.000 1.519 325 W HN 0.644 nan 8.180 nan 0.000 0.431 326 S N 1.742 117.706 115.700 0.439 0.000 2.537 326 S HA -0.292 4.178 4.470 0.000 0.000 0.240 326 S C 1.440 176.135 174.600 0.159 0.000 0.981 326 S CA 1.374 59.773 58.200 0.332 0.000 0.948 326 S CB -0.490 62.844 63.200 0.223 0.000 0.759 326 S HN 0.631 nan 8.310 nan 0.000 0.531 327 N N 0.498 119.188 118.700 -0.017 0.000 2.453 327 N HA -0.005 4.735 4.740 0.000 0.000 0.183 327 N C -0.007 175.605 175.510 0.169 0.000 1.041 327 N CA 0.509 53.522 53.050 -0.063 0.000 0.900 327 N CB -0.387 37.791 38.487 -0.515 0.000 0.961 327 N HN 0.555 nan 8.380 nan 0.000 0.443 328 F N 0.892 120.876 119.950 0.056 0.000 2.496 328 F HA 0.493 5.021 4.527 0.000 0.000 0.341 328 F C -1.227 174.551 175.800 -0.035 0.000 1.134 328 F CA -1.087 56.861 58.000 -0.087 0.000 0.968 328 F CB 1.200 39.919 39.000 -0.468 0.000 1.205 328 F HN -0.071 nan 8.300 nan 0.000 0.436 329 E N 6.549 126.562 120.200 -0.312 0.000 2.321 329 E HA 0.511 4.862 4.350 0.000 0.000 0.278 329 E C -1.360 174.811 176.600 -0.715 0.000 0.902 329 E CA -0.708 55.500 56.400 -0.319 0.000 0.758 329 E CB 2.956 32.668 29.700 0.019 0.000 1.213 329 E HN 0.523 nan 8.360 nan 0.000 0.426 330 I N 2.404 122.534 120.570 -0.734 0.000 2.493 330 I HA 0.605 4.775 4.170 0.000 0.000 0.279 330 I C -0.666 175.195 176.117 -0.427 0.000 1.045 330 I CA -0.317 60.540 61.300 -0.740 0.000 1.106 330 I CB 1.371 38.813 38.000 -0.930 0.000 1.216 330 I HN 0.544 nan 8.210 nan 0.000 0.459 331 A N 5.007 127.528 122.820 -0.498 0.000 2.583 331 A HA 0.579 4.900 4.320 0.000 0.000 0.289 331 A C -1.249 176.342 177.584 0.013 0.000 1.151 331 A CA -0.717 51.219 52.037 -0.167 0.000 0.695 331 A CB 1.826 20.720 19.000 -0.177 0.000 1.290 331 A HN 0.557 nan 8.150 nan 0.000 0.419 332 N N 0.916 119.542 118.700 -0.123 0.000 2.406 332 N HA 0.216 4.957 4.740 0.000 0.000 0.251 332 N C 0.777 176.047 175.510 -0.400 0.000 1.069 332 N CA -0.206 52.522 53.050 -0.537 0.000 0.947 332 N CB 0.783 38.777 38.487 -0.821 0.000 1.111 332 N HN 0.596 nan 8.380 nan 0.000 0.497 333 L N 2.917 124.031 121.223 -0.182 0.000 2.189 333 L HA -0.215 4.125 4.340 0.000 0.000 0.214 333 L C 1.705 178.373 176.870 -0.336 0.000 1.097 333 L CA 0.903 55.685 54.840 -0.097 0.000 0.764 333 L CB -0.258 41.840 42.059 0.066 0.000 0.900 333 L HN 0.561 nan 8.230 nan 0.000 0.436 334 N N 0.028 118.494 118.700 -0.391 0.000 2.520 334 N HA -0.152 4.588 4.740 0.000 0.000 0.185 334 N C 1.760 176.998 175.510 -0.453 0.000 1.068 334 N CA 0.854 53.689 53.050 -0.359 0.000 0.911 334 N CB -0.021 38.272 38.487 -0.322 0.000 0.961 334 N HN 0.276 nan 8.380 nan 0.000 0.446 335 L N -0.065 120.767 121.223 -0.652 0.000 2.023 335 L HA 0.004 4.344 4.340 0.000 0.000 0.205 335 L C 1.792 178.201 176.870 -0.768 0.000 1.073 335 L CA 1.452 55.852 54.840 -0.733 0.000 0.745 335 L CB -0.890 40.543 42.059 -1.044 0.000 0.900 335 L HN 0.116 nan 8.230 nan 0.000 0.435 336 W N -0.026 120.796 121.300 -0.797 0.000 2.425 336 W HA -0.056 4.605 4.660 0.000 0.000 0.277 336 W C 2.282 177.975 176.519 -1.377 0.000 1.231 336 W CA 0.209 56.677 57.345 -1.462 0.000 1.248 336 W CB -0.229 27.940 29.460 -2.151 0.000 1.117 336 W HN 0.039 nan 8.180 nan 0.000 0.568 337 R N 0.852 120.927 120.500 -0.708 0.000 2.310 337 R HA 0.024 4.364 4.340 0.000 0.000 0.202 337 R C 1.231 177.330 176.300 -0.334 0.000 0.933 337 R CA 0.480 56.338 56.100 -0.403 0.000 1.054 337 R CB -0.312 29.902 30.300 -0.143 0.000 0.985 337 R HN 0.040 nan 8.270 nan 0.000 0.489 338 S N 0.715 116.171 115.700 -0.407 0.000 2.593 338 S HA 0.144 4.614 4.470 0.000 0.000 0.269 338 S C -1.874 172.434 174.600 -0.488 0.000 1.334 338 S CA -1.249 56.613 58.200 -0.564 0.000 1.015 338 S CB 1.357 64.285 63.200 -0.454 0.000 0.912 338 S HN -0.222 nan 8.310 nan 0.000 0.541 339 P HA -0.055 nan 4.420 nan 0.000 0.215 339 P C 1.686 178.698 177.300 -0.481 0.000 1.153 339 P CA 1.946 64.821 63.100 -0.376 0.000 0.853 339 P CB -0.266 31.282 31.700 -0.254 0.000 0.788 340 A N -1.184 121.123 122.820 -0.855 0.000 1.873 340 A HA -0.269 4.051 4.320 0.000 0.000 0.218 340 A C 2.324 179.515 177.584 -0.655 0.000 1.193 340 A CA 1.841 53.011 52.037 -1.446 0.000 0.629 340 A CB -2.016 16.002 19.000 -1.636 0.000 0.826 340 A HN 0.171 nan 8.150 nan 0.000 0.447 341 Y N 0.390 120.464 120.300 -0.376 0.000 2.242 341 Y HA -0.152 4.398 4.550 0.000 0.000 0.291 341 Y C 2.559 178.512 175.900 0.087 0.000 1.137 341 Y CA 1.848 59.977 58.100 0.049 0.000 1.181 341 Y CB -0.219 38.289 38.460 0.081 0.000 0.989 341 Y HN 0.262 nan 8.280 nan 0.000 0.527 342 R N 0.094 120.593 120.500 -0.000 0.000 2.073 342 R HA -0.180 4.160 4.340 0.000 0.000 0.234 342 R C 2.147 178.478 176.300 0.051 0.000 1.134 342 R CA 1.974 58.133 56.100 0.098 0.000 0.952 342 R CB -0.347 30.027 30.300 0.124 0.000 0.850 342 R HN 0.453 nan 8.270 nan 0.000 0.433 343 E N -0.403 119.807 120.200 0.016 0.000 2.110 343 E HA -0.232 4.119 4.350 0.000 0.000 0.193 343 E C 1.700 178.249 176.600 -0.085 0.000 0.988 343 E CA 1.183 57.647 56.400 0.106 0.000 0.804 343 E CB -0.179 29.704 29.700 0.304 0.000 0.745 343 E HN 0.300 nan 8.360 nan 0.000 0.458 344 Y N 0.782 120.774 120.300 -0.514 0.000 2.089 344 Y HA -0.291 4.259 4.550 0.000 0.000 0.282 344 Y C 2.043 177.606 175.900 -0.563 0.000 1.139 344 Y CA 1.641 59.124 58.100 -1.028 0.000 1.123 344 Y CB -0.751 37.355 38.460 -0.590 0.000 0.980 344 Y HN 0.070 nan 8.280 nan 0.000 0.493 345 F N 1.414 120.954 119.950 -0.683 0.000 2.120 345 F HA -0.249 4.278 4.527 0.000 0.000 0.300 345 F C 2.025 177.683 175.800 -0.236 0.000 1.095 345 F CA 2.343 60.027 58.000 -0.526 0.000 1.249 345 F CB -0.647 38.113 39.000 -0.399 0.000 0.995 345 F HN 0.098 nan 8.300 nan 0.000 0.480 346 D N -0.342 119.873 120.400 -0.310 0.000 2.144 346 D HA -0.149 4.491 4.640 0.000 0.000 0.199 346 D C 2.304 178.507 176.300 -0.162 0.000 0.984 346 D CA 1.888 55.766 54.000 -0.203 0.000 0.834 346 D CB -0.637 40.197 40.800 0.055 0.000 0.955 346 D HN 0.329 nan 8.370 nan 0.000 0.465 347 T N 1.273 115.693 114.554 -0.224 0.000 2.674 347 T HA -0.066 4.284 4.350 0.000 0.000 0.265 347 T C 2.244 176.837 174.700 -0.177 0.000 1.039 347 T CA 0.602 62.613 62.100 -0.148 0.000 1.150 347 T CB -0.279 68.509 68.868 -0.133 0.000 0.864 347 T HN 0.136 nan 8.240 nan 0.000 0.427 348 L N 0.791 121.802 121.223 -0.354 0.000 2.083 348 L HA -0.108 4.232 4.340 0.000 0.000 0.209 348 L C 2.531 179.317 176.870 -0.141 0.000 1.083 348 L CA 1.272 55.995 54.840 -0.196 0.000 0.752 348 L CB -0.614 41.221 42.059 -0.374 0.000 0.899 348 L HN 0.202 nan 8.230 nan 0.000 0.433 349 D N -0.485 119.734 120.400 -0.302 0.000 2.144 349 D HA -0.180 4.460 4.640 0.000 0.000 0.199 349 D C 2.034 178.367 176.300 0.054 0.000 0.984 349 D CA 1.378 55.306 54.000 -0.120 0.000 0.834 349 D CB 0.097 40.626 40.800 -0.452 0.000 0.955 349 D HN 0.361 nan 8.370 nan 0.000 0.465 350 H N -0.849 118.145 119.070 -0.126 0.000 2.512 350 H HA 0.097 4.653 4.556 0.000 0.000 0.279 350 H C 1.834 177.110 175.328 -0.087 0.000 0.999 350 H CA 0.705 56.558 56.048 -0.325 0.000 1.283 350 H CB 0.233 29.661 29.762 -0.556 0.000 1.421 350 H HN 0.044 nan 8.280 nan 0.000 0.554 351 Q N 0.236 120.066 119.800 0.050 0.000 2.079 351 Q HA -0.090 4.250 4.340 0.000 0.000 0.200 351 Q C 1.449 177.456 176.000 0.011 0.000 0.974 351 Q CA 1.549 57.392 55.803 0.066 0.000 0.840 351 Q CB 0.039 28.856 28.738 0.131 0.000 0.898 351 Q HN 0.665 nan 8.270 nan 0.000 0.430 352 G N -1.935 106.767 108.800 -0.163 0.000 2.231 352 G HA2 -0.242 3.719 3.960 0.000 0.000 0.206 352 G HA3 -0.242 3.719 3.960 0.000 0.000 0.206 352 G C 0.996 175.424 174.900 -0.787 0.000 0.996 352 G CA 0.527 45.392 45.100 -0.391 0.000 0.645 352 G HN 0.573 nan 8.290 nan 0.000 0.498 353 G N 0.535 108.478 108.800 -1.429 0.000 2.517 353 G HA2 -0.085 3.876 3.960 0.000 0.000 0.222 353 G HA3 -0.085 3.876 3.960 0.000 0.000 0.222 353 G C 1.465 175.375 174.900 -1.650 0.000 1.109 353 G CA 1.666 45.325 45.100 -2.401 0.000 0.746 353 G HN 0.498 nan 8.290 nan 0.000 0.576 354 F N -0.400 118.988 119.950 -0.936 0.000 2.269 354 F HA 0.126 4.654 4.527 0.000 0.000 0.301 354 F C 1.931 177.240 175.800 -0.819 0.000 1.082 354 F CA 0.691 58.251 58.000 -0.735 0.000 1.360 354 F CB -0.253 38.212 39.000 -0.892 0.000 1.041 354 F HN 0.141 nan 8.300 nan 0.000 0.512 355 F N -3.790 116.018 119.950 -0.238 0.000 2.637 355 F HA 0.117 4.644 4.527 0.000 0.000 0.284 355 F C 1.471 177.230 175.800 -0.068 0.000 1.105 355 F CA -0.091 57.808 58.000 -0.168 0.000 1.356 355 F CB -0.811 38.062 39.000 -0.212 0.000 1.096 355 F HN -0.191 nan 8.300 nan 0.000 0.616 356 Y N 0.387 120.674 120.300 -0.022 0.000 2.523 356 Y HA 0.215 4.765 4.550 0.000 0.000 0.279 356 Y C 1.030 176.886 175.900 -0.073 0.000 1.139 356 Y CA -0.447 57.626 58.100 -0.045 0.000 1.296 356 Y CB -0.555 37.858 38.460 -0.077 0.000 1.045 356 Y HN 0.130 nan 8.280 nan 0.000 0.538 357 E N -0.708 119.460 120.200 -0.053 0.000 4.039 357 E HA 0.404 4.755 4.350 0.000 0.000 0.144 357 E C -0.114 176.530 176.600 0.073 0.000 1.036 357 E CA -0.850 55.553 56.400 0.004 0.000 0.882 357 E CB 1.296 30.942 29.700 -0.090 0.000 1.874 357 E HN -0.240 nan 8.360 nan 0.000 0.392 358 R N 0.912 121.500 120.500 0.147 0.000 2.533 358 R HA 0.112 4.452 4.340 0.000 0.000 0.268 358 R C -1.521 175.008 176.300 0.383 0.000 1.303 358 R CA -0.340 55.928 56.100 0.280 0.000 1.429 358 R CB 0.220 30.808 30.300 0.480 0.000 1.361 358 R HN 0.311 nan 8.270 nan 0.000 0.745 359 W N 0.989 122.316 121.300 0.045 0.000 2.417 359 W HA 0.203 4.864 4.660 0.000 0.000 0.332 359 W C 1.017 177.632 176.519 0.161 0.000 1.413 359 W CA -0.012 57.331 57.345 -0.004 0.000 1.299 359 W CB -0.084 29.145 29.460 -0.384 0.000 1.304 359 W HN 0.333 nan 8.180 nan 0.000 0.565 360 G N 2.925 111.915 108.800 0.317 0.000 2.476 360 G HA2 0.137 4.097 3.960 0.000 0.000 0.286 360 G HA3 0.137 4.097 3.960 0.000 0.000 0.286 360 G C 0.797 175.781 174.900 0.140 0.000 1.177 360 G CA -0.431 44.792 45.100 0.206 0.000 0.870 360 G HN 0.554 nan 8.290 nan 0.000 0.528 361 D N 0.522 120.925 120.400 0.005 0.000 2.224 361 D HA -0.094 4.547 4.640 0.000 0.000 0.205 361 D C 2.181 178.313 176.300 -0.281 0.000 0.965 361 D CA 0.899 54.792 54.000 -0.179 0.000 0.852 361 D CB -0.083 40.475 40.800 -0.403 0.000 0.947 361 D HN 0.346 nan 8.370 nan 0.000 0.494 362 A N 2.564 125.335 122.820 -0.081 0.000 1.845 362 A HA -0.100 4.220 4.320 0.000 0.000 0.215 362 A C 0.205 177.877 177.584 0.147 0.000 1.195 362 A CA 1.819 53.931 52.037 0.125 0.000 0.616 362 A CB -1.569 17.631 19.000 0.333 0.000 0.832 362 A HN 0.277 nan 8.150 nan 0.000 0.443 363 P HA -0.078 nan 4.420 nan 0.000 0.218 363 P C 1.604 178.951 177.300 0.078 0.000 1.149 363 P CA 1.333 64.432 63.100 -0.003 0.000 0.817 363 P CB -0.185 31.446 31.700 -0.116 0.000 0.785 364 V N 0.363 120.337 119.914 0.100 0.000 2.270 364 V HA -0.227 3.894 4.120 0.000 0.000 0.245 364 V C 2.597 178.953 176.094 0.436 0.000 1.043 364 V CA 1.836 64.274 62.300 0.231 0.000 1.014 364 V CB -1.596 30.388 31.823 0.269 0.000 0.645 364 V HN 0.207 nan 8.190 nan 0.000 0.447 365 H N -0.357 118.854 119.070 0.234 0.000 2.352 365 H HA -0.146 4.411 4.556 0.000 0.000 0.299 365 H C 2.547 178.044 175.328 0.281 0.000 1.097 365 H CA 1.381 57.555 56.048 0.210 0.000 1.311 365 H CB 0.068 29.936 29.762 0.176 0.000 1.377 365 H HN 0.383 nan 8.280 nan 0.000 0.504 366 S N 0.558 116.482 115.700 0.374 0.000 2.355 366 S HA -0.115 4.356 4.470 0.000 0.000 0.222 366 S C 2.255 176.929 174.600 0.123 0.000 1.031 366 S CA 0.907 59.267 58.200 0.266 0.000 0.993 366 S CB -0.138 63.160 63.200 0.163 0.000 0.859 366 S HN 0.274 nan 8.310 nan 0.000 0.453 367 I N 1.908 122.512 120.570 0.057 0.000 2.163 367 I HA -0.242 3.929 4.170 0.000 0.000 0.243 367 I C 2.782 178.685 176.117 -0.356 0.000 1.085 367 I CA 1.179 62.414 61.300 -0.108 0.000 1.347 367 I CB -0.639 37.265 38.000 -0.160 0.000 1.044 367 I HN 0.268 nan 8.210 nan 0.000 0.408 368 A N 0.914 123.526 122.820 -0.347 0.000 1.883 368 A HA -0.220 4.101 4.320 0.000 0.000 0.217 368 A C 2.565 179.901 177.584 -0.414 0.000 1.186 368 A CA 2.192 53.809 52.037 -0.700 0.000 0.624 368 A CB -0.970 18.197 19.000 0.279 0.000 0.822 368 A HN 0.451 nan 8.150 nan 0.000 0.444 369 A N -0.274 122.502 122.820 -0.073 0.000 1.877 369 A HA 0.159 4.479 4.320 0.000 0.000 0.216 369 A C 2.468 180.028 177.584 -0.039 0.000 1.186 369 A CA 2.181 54.161 52.037 -0.096 0.000 0.620 369 A CB -1.063 17.753 19.000 -0.306 0.000 0.822 369 A HN 1.191 nan 8.150 nan 0.000 0.443 370 A N -1.287 121.548 122.820 0.026 0.000 2.172 370 A HA 0.219 4.539 4.320 0.000 0.000 0.216 370 A C 1.947 179.541 177.584 0.016 0.000 1.154 370 A CA 1.275 53.369 52.037 0.096 0.000 0.701 370 A CB -0.327 18.802 19.000 0.215 0.000 0.789 370 A HN 0.476 nan 8.150 nan 0.000 0.465 371 L N -2.947 118.192 121.223 -0.141 0.000 2.547 371 L HA 0.193 4.533 4.340 0.000 0.000 0.218 371 L C 1.467 178.394 176.870 0.095 0.000 1.048 371 L CA 0.158 54.935 54.840 -0.105 0.000 0.859 371 L CB -0.048 41.842 42.059 -0.283 0.000 1.128 371 L HN 0.282 nan 8.230 nan 0.000 0.483 372 F N 0.650 120.605 119.950 0.009 0.000 2.710 372 F HA 0.218 4.745 4.527 0.000 0.000 0.298 372 F C 0.853 176.661 175.800 0.013 0.000 1.137 372 F CA 0.008 58.018 58.000 0.016 0.000 1.444 372 F CB -0.559 38.434 39.000 -0.012 0.000 1.111 372 F HN -0.116 nan 8.300 nan 0.000 0.580 373 L N -0.268 121.061 121.223 0.176 0.000 2.319 373 L HA 0.473 4.814 4.340 0.000 0.000 0.267 373 L C -2.437 174.488 176.870 0.090 0.000 1.011 373 L CA -2.289 52.617 54.840 0.110 0.000 0.818 373 L CB 1.733 43.836 42.059 0.073 0.000 1.316 373 L HN -0.364 nan 8.230 nan 0.000 0.432 374 P HA 0.055 nan 4.420 nan 0.000 0.271 374 P C -0.206 177.130 177.300 0.061 0.000 1.216 374 P CA -0.392 62.746 63.100 0.062 0.000 0.776 374 P CB 0.534 32.267 31.700 0.055 0.000 0.881 375 K N 2.663 123.092 120.400 0.049 0.000 2.209 375 K HA -0.166 4.154 4.320 0.000 0.000 0.204 375 K C 0.791 177.418 176.600 0.044 0.000 1.048 375 K CA 1.569 57.884 56.287 0.046 0.000 0.940 375 K CB -0.500 32.012 32.500 0.019 0.000 0.729 375 K HN 0.388 nan 8.250 nan 0.000 0.451 376 D N 0.872 121.290 120.400 0.030 0.000 2.378 376 D HA -0.096 4.545 4.640 0.000 0.000 0.227 376 D C 0.873 177.196 176.300 0.039 0.000 1.012 376 D CA 0.400 54.414 54.000 0.022 0.000 0.905 376 D CB 0.174 40.970 40.800 -0.007 0.000 0.895 376 D HN 0.107 nan 8.370 nan 0.000 0.532 377 K N 0.177 120.618 120.400 0.070 0.000 2.393 377 K HA 0.245 4.566 4.320 0.000 0.000 0.193 377 K C 0.797 177.479 176.600 0.137 0.000 1.026 377 K CA -0.164 56.181 56.287 0.098 0.000 1.064 377 K CB 0.961 33.535 32.500 0.122 0.000 0.833 377 K HN 0.320 nan 8.250 nan 0.000 0.521 378 I N 0.976 121.635 120.570 0.148 0.000 2.385 378 I HA 0.103 4.273 4.170 0.000 0.000 0.294 378 I C -0.367 175.904 176.117 0.256 0.000 0.988 378 I CA -0.711 60.709 61.300 0.200 0.000 1.265 378 I CB 0.963 39.071 38.000 0.179 0.000 1.388 378 I HN 0.011 nan 8.210 nan 0.000 0.480 379 H N 5.596 124.699 119.070 0.056 0.000 2.667 379 H HA 0.347 4.903 4.556 0.000 0.000 0.353 379 H C -1.643 173.413 175.328 -0.454 0.000 1.072 379 H CA -0.617 55.347 56.048 -0.140 0.000 1.214 379 H CB 1.311 30.919 29.762 -0.257 0.000 1.600 379 H HN 0.448 nan 8.280 nan 0.000 0.527 380 Y N 5.648 125.184 120.300 -1.274 0.000 2.335 380 Y HA 0.320 4.871 4.550 0.000 0.000 0.339 380 Y C -1.394 173.621 175.900 -1.475 0.000 0.987 380 Y CA -1.432 55.708 58.100 -1.601 0.000 1.140 380 Y CB 0.273 37.947 38.460 -1.309 0.000 1.173 380 Y HN 0.615 nan 8.280 nan 0.000 0.486 381 F N 5.321 124.367 119.950 -1.506 0.000 2.652 381 F HA 0.110 4.637 4.527 0.000 0.000 0.352 381 F C 1.672 176.681 175.800 -1.318 0.000 1.259 381 F CA 0.178 57.498 58.000 -1.134 0.000 1.249 381 F CB -0.113 38.456 39.000 -0.719 0.000 1.628 381 F HN 0.699 nan 8.300 nan 0.000 0.654 382 S N -0.764 114.164 115.700 -1.285 0.000 2.469 382 S HA -0.195 4.275 4.470 0.000 0.000 0.238 382 S C 1.527 175.954 174.600 -0.289 0.000 0.998 382 S CA 1.224 58.924 58.200 -0.832 0.000 0.957 382 S CB -0.283 62.760 63.200 -0.262 0.000 0.764 382 S HN 0.657 nan 8.310 nan 0.000 0.514 383 D N 0.783 121.052 120.400 -0.218 0.000 2.339 383 D HA 0.103 4.743 4.640 0.000 0.000 0.217 383 D C 0.386 176.659 176.300 -0.045 0.000 1.050 383 D CA -0.180 53.783 54.000 -0.061 0.000 0.856 383 D CB -0.177 40.619 40.800 -0.008 0.000 0.922 383 D HN 0.458 nan 8.370 nan 0.000 0.518 384 I N 1.610 122.107 120.570 -0.121 0.000 2.307 384 I HA 0.315 4.486 4.170 0.000 0.000 0.289 384 I C 0.747 176.860 176.117 -0.007 0.000 1.021 384 I CA -0.917 60.325 61.300 -0.097 0.000 1.224 384 I CB 1.716 39.575 38.000 -0.234 0.000 1.376 384 I HN -0.133 nan 8.210 nan 0.000 0.470 385 G N 5.897 114.767 108.800 0.117 0.000 2.361 385 G HA2 0.256 4.216 3.960 0.000 0.000 0.260 385 G HA3 0.256 4.216 3.960 0.000 0.000 0.260 385 G C -1.306 173.808 174.900 0.356 0.000 1.261 385 G CA 0.159 45.430 45.100 0.285 0.000 0.897 385 G HN 0.563 nan 8.290 nan 0.000 0.499 386 Y N 1.873 122.317 120.300 0.239 0.000 2.552 386 Y HA 0.556 5.106 4.550 0.000 0.000 0.337 386 Y C -1.244 174.781 175.900 0.209 0.000 1.094 386 Y CA -1.314 56.840 58.100 0.091 0.000 1.028 386 Y CB 2.021 40.488 38.460 0.013 0.000 1.321 386 Y HN 0.777 nan 8.280 nan 0.000 0.456 387 H N 4.558 123.131 119.070 -0.829 0.000 2.759 387 H HA 0.443 4.999 4.556 0.000 0.000 0.354 387 H C -1.981 172.915 175.328 -0.720 0.000 1.074 387 H CA -0.492 55.231 56.048 -0.542 0.000 1.226 387 H CB 1.134 30.677 29.762 -0.365 0.000 1.648 387 H HN 0.753 nan 8.280 nan 0.000 0.529 388 H N 5.820 124.378 119.070 -0.852 0.000 2.840 388 H HA 0.312 4.868 4.556 0.000 0.000 0.340 388 H C -2.999 172.011 175.328 -0.530 0.000 1.004 388 H CA -2.255 53.474 56.048 -0.532 0.000 1.288 388 H CB 2.016 31.654 29.762 -0.206 0.000 1.607 388 H HN 0.537 nan 8.280 nan 0.000 0.522 389 P HA -0.040 nan 4.420 nan 0.000 0.259 389 P C -2.297 174.956 177.300 -0.078 0.000 1.163 389 P CA -0.476 62.366 63.100 -0.429 0.000 0.760 389 P CB 0.479 32.027 31.700 -0.252 0.000 0.762 390 P HA 0.181 nan 4.420 nan 0.000 0.289 390 P C -1.021 176.022 177.300 -0.428 0.000 1.599 390 P CA -0.008 62.891 63.100 -0.336 0.000 1.239 390 P CB 0.451 31.914 31.700 -0.395 0.000 1.581 391 Y N -0.068 120.219 120.300 -0.021 0.000 2.446 391 Y HA 0.539 5.089 4.550 0.000 0.000 0.338 391 Y C 0.652 176.639 175.900 0.145 0.000 1.055 391 Y CA -0.832 57.183 58.100 -0.142 0.000 1.101 391 Y CB 0.998 38.990 38.460 -0.781 0.000 1.221 391 Y HN -0.196 nan 8.280 nan 0.000 0.460 392 D N 0.752 121.415 120.400 0.437 0.000 2.269 392 D HA 0.222 4.862 4.640 0.000 0.000 0.244 392 D C -1.019 175.513 176.300 0.387 0.000 0.992 392 D CA -0.601 53.687 54.000 0.480 0.000 0.894 392 D CB 1.876 42.939 40.800 0.438 0.000 1.248 392 D HN 0.482 nan 8.370 nan 0.000 0.468 393 N N 0.381 119.309 118.700 0.382 0.000 2.531 393 N HA 0.280 5.020 4.740 0.000 0.000 0.268 393 N C -1.907 173.760 175.510 0.261 0.000 1.023 393 N CA -0.470 52.744 53.050 0.272 0.000 0.896 393 N CB 0.753 39.380 38.487 0.232 0.000 1.233 393 N HN 0.239 nan 8.380 nan 0.000 0.512 394 c N 5.629 124.343 118.600 0.190 0.000 2.322 394 c HA 0.594 5.164 4.570 0.000 0.000 0.324 394 c C -2.391 171.812 174.090 0.189 0.000 1.249 394 c CA -1.891 54.546 56.329 0.181 0.000 1.453 394 c CB 0.363 42.953 42.510 0.133 0.000 2.145 394 c HN 0.656 nan 8.230 nan 0.000 0.466 395 P HA -0.000 nan 4.420 nan 0.000 0.257 395 P C 0.508 177.956 177.300 0.247 0.000 1.162 395 P CA 0.824 64.043 63.100 0.198 0.000 0.762 395 P CB 0.263 32.074 31.700 0.184 0.000 0.753 396 L N 1.754 123.093 121.223 0.193 0.000 2.307 396 L HA 0.045 4.385 4.340 0.000 0.000 0.211 396 L C 0.961 177.922 176.870 0.153 0.000 1.099 396 L CA 0.407 55.355 54.840 0.179 0.000 0.816 396 L CB -0.356 41.827 42.059 0.207 0.000 0.952 396 L HN 0.334 nan 8.230 nan 0.000 0.455 397 D N 0.989 121.483 120.400 0.158 0.000 2.382 397 D HA -0.064 4.576 4.640 0.000 0.000 0.259 397 D C 1.319 177.706 176.300 0.145 0.000 1.224 397 D CA 0.167 54.246 54.000 0.132 0.000 0.894 397 D CB 0.913 41.783 40.800 0.118 0.000 1.127 397 D HN -0.018 nan 8.370 nan 0.000 0.487 398 K N 3.191 123.655 120.400 0.106 0.000 2.020 398 K HA -0.313 4.008 4.320 0.000 0.000 0.212 398 K C 1.539 178.229 176.600 0.151 0.000 1.050 398 K CA 1.637 57.986 56.287 0.104 0.000 0.929 398 K CB 0.017 32.553 32.500 0.059 0.000 0.714 398 K HN 0.462 nan 8.250 nan 0.000 0.443 399 E N 0.477 120.746 120.200 0.115 0.000 2.051 399 E HA -0.142 4.208 4.350 0.000 0.000 0.192 399 E C 1.856 178.526 176.600 0.118 0.000 0.991 399 E CA 1.662 58.124 56.400 0.104 0.000 0.799 399 E CB -0.260 29.485 29.700 0.076 0.000 0.748 399 E HN 0.216 nan 8.360 nan 0.000 0.449 400 V N 0.352 120.339 119.914 0.122 0.000 2.295 400 V HA -0.251 3.870 4.120 0.000 0.000 0.246 400 V C 2.188 178.363 176.094 0.134 0.000 1.049 400 V CA 2.094 64.460 62.300 0.111 0.000 1.024 400 V CB -0.825 31.058 31.823 0.099 0.000 0.648 400 V HN 0.387 nan 8.190 nan 0.000 0.447 401 Y N 1.833 122.169 120.300 0.060 0.000 2.128 401 Y HA -0.250 4.300 4.550 0.000 0.000 0.284 401 Y C 2.532 178.467 175.900 0.059 0.000 1.154 401 Y CA 2.163 60.300 58.100 0.061 0.000 1.149 401 Y CB -0.276 38.220 38.460 0.059 0.000 0.976 401 Y HN 0.302 nan 8.280 nan 0.000 0.505 402 N N -0.492 118.380 118.700 0.288 0.000 2.135 402 N HA -0.138 4.602 4.740 0.000 0.000 0.186 402 N C 1.998 177.555 175.510 0.078 0.000 1.027 402 N CA 1.603 54.767 53.050 0.189 0.000 0.849 402 N CB -0.694 37.901 38.487 0.181 0.000 1.002 402 N HN 0.270 nan 8.380 nan 0.000 0.425 403 S N 1.269 117.015 115.700 0.077 0.000 2.400 403 S HA -0.026 4.444 4.470 0.000 0.000 0.232 403 S C 1.128 175.752 174.600 0.041 0.000 1.025 403 S CA 0.848 59.084 58.200 0.059 0.000 0.993 403 S CB -0.145 63.095 63.200 0.067 0.000 0.808 403 S HN 0.391 nan 8.310 nan 0.000 0.478 404 N N 1.546 120.257 118.700 0.019 0.000 2.268 404 N HA 0.117 4.857 4.740 0.000 0.000 0.204 404 N C -0.682 174.802 175.510 -0.043 0.000 1.124 404 N CA -0.020 53.033 53.050 0.005 0.000 0.838 404 N CB -0.002 38.496 38.487 0.018 0.000 0.994 404 N HN 0.248 nan 8.380 nan 0.000 0.489 405 N N 0.755 119.415 118.700 -0.067 0.000 2.699 405 N HA -0.166 4.574 4.740 0.000 0.000 0.256 405 N C -0.463 174.944 175.510 -0.173 0.000 0.993 405 N CA 0.551 53.548 53.050 -0.089 0.000 0.759 405 N CB -1.999 36.478 38.487 -0.017 0.000 0.906 405 N HN 0.282 nan 8.380 nan 0.000 0.541 406 c N 0.458 118.794 118.600 -0.441 0.000 2.653 406 c HA 0.033 4.603 4.570 0.000 0.000 0.421 406 c C 1.895 175.772 174.090 -0.356 0.000 1.334 406 c CA -0.276 55.751 56.329 -0.504 0.000 1.885 406 c CB 0.030 41.923 42.510 -1.027 0.000 2.645 406 c HN 0.414 nan 8.230 nan 0.000 0.601 407 E N 0.463 120.632 120.200 -0.052 0.000 2.476 407 E HA 0.079 4.430 4.350 0.000 0.000 0.196 407 E C 0.511 177.084 176.600 -0.046 0.000 1.029 407 E CA -0.187 56.249 56.400 0.060 0.000 0.896 407 E CB 0.152 29.980 29.700 0.214 0.000 1.012 407 E HN 0.856 nan 8.360 nan 0.000 0.475 408 c N -0.133 118.282 118.600 -0.308 0.000 2.325 408 c HA 0.450 5.021 4.570 0.000 0.000 0.370 408 c C 0.241 174.271 174.090 -0.099 0.000 1.217 408 c CA -1.291 54.646 56.329 -0.653 0.000 2.254 408 c CB 1.002 42.740 42.510 -1.287 0.000 2.282 408 c HN 0.084 nan 8.230 nan 0.000 0.564 409 D N 1.387 121.719 120.400 -0.114 0.000 2.347 409 D HA 0.141 4.781 4.640 0.000 0.000 0.235 409 D C 0.963 177.293 176.300 0.050 0.000 1.149 409 D CA 0.272 54.276 54.000 0.007 0.000 0.850 409 D CB 1.238 42.045 40.800 0.011 0.000 1.061 409 D HN 0.645 nan 8.370 nan 0.000 0.487 410 Q N 1.690 121.509 119.800 0.032 0.000 2.173 410 Q HA -0.155 4.185 4.340 0.000 0.000 0.208 410 Q C 1.945 178.085 176.000 0.234 0.000 0.989 410 Q CA 1.365 57.222 55.803 0.090 0.000 0.872 410 Q CB -0.023 28.683 28.738 -0.053 0.000 0.909 410 Q HN 0.566 nan 8.270 nan 0.000 0.420 411 G N 0.539 109.427 108.800 0.148 0.000 2.535 411 G HA2 -0.189 3.771 3.960 0.000 0.000 0.218 411 G HA3 -0.189 3.771 3.960 0.000 0.000 0.218 411 G C 1.069 176.132 174.900 0.272 0.000 1.122 411 G CA 0.395 45.593 45.100 0.162 0.000 0.769 411 G HN 0.206 nan 8.290 nan 0.000 0.549 412 N N 0.485 119.337 118.700 0.253 0.000 2.238 412 N HA 0.068 4.809 4.740 0.000 0.000 0.222 412 N C -0.450 175.247 175.510 0.312 0.000 1.133 412 N CA -0.261 52.949 53.050 0.268 0.000 0.854 412 N CB 0.437 39.031 38.487 0.177 0.000 1.041 412 N HN 0.238 nan 8.380 nan 0.000 0.510 413 D N -0.165 120.426 120.400 0.320 0.000 2.450 413 D HA -0.098 4.543 4.640 0.000 0.000 0.247 413 D C 0.800 177.167 176.300 0.110 0.000 1.162 413 D CA 0.018 54.102 54.000 0.140 0.000 0.879 413 D CB 0.394 41.147 40.800 -0.078 0.000 1.163 413 D HN 0.005 nan 8.370 nan 0.000 0.472 414 F N 2.951 122.884 119.950 -0.028 0.000 2.416 414 F HA -0.035 4.492 4.527 0.000 0.000 0.296 414 F C 2.069 177.720 175.800 -0.248 0.000 1.099 414 F CA 0.656 58.609 58.000 -0.078 0.000 1.427 414 F CB -0.402 38.552 39.000 -0.078 0.000 1.079 414 F HN 0.413 nan 8.300 nan 0.000 0.536 415 T N 0.882 115.223 114.554 -0.355 0.000 2.602 415 T HA -0.334 4.017 4.350 0.000 0.000 0.264 415 T C 1.357 175.484 174.700 -0.955 0.000 1.085 415 T CA 2.397 64.061 62.100 -0.728 0.000 1.164 415 T CB -0.882 67.447 68.868 -0.899 0.000 0.860 415 T HN 0.227 nan 8.240 nan 0.000 0.442 416 F N 1.862 121.538 119.950 -0.456 0.000 2.645 416 F HA 0.311 4.838 4.527 0.000 0.000 0.300 416 F C 1.260 177.001 175.800 -0.098 0.000 1.115 416 F CA -0.528 57.336 58.000 -0.226 0.000 1.355 416 F CB -0.493 38.485 39.000 -0.037 0.000 1.026 416 F HN 0.144 nan 8.300 nan 0.000 0.536 417 Q N -0.280 119.406 119.800 -0.191 0.000 2.394 417 Q HA 0.194 4.535 4.340 0.000 0.000 0.248 417 Q C 1.729 177.635 176.000 -0.157 0.000 0.992 417 Q CA 0.296 56.033 55.803 -0.112 0.000 0.888 417 Q CB 1.005 29.627 28.738 -0.194 0.000 1.257 417 Q HN 0.419 nan 8.270 nan 0.000 0.462 418 G N 0.800 109.596 108.800 -0.008 0.000 2.529 418 G HA2 -0.323 3.637 3.960 0.000 0.000 0.219 418 G HA3 -0.323 3.637 3.960 0.000 0.000 0.219 418 G C 0.995 175.906 174.900 0.020 0.000 1.177 418 G CA 0.936 46.050 45.100 0.023 0.000 0.773 418 G HN 0.710 nan 8.290 nan 0.000 0.573 419 Y N 1.337 121.551 120.300 -0.142 0.000 2.571 419 Y HA 0.258 4.808 4.550 0.001 0.000 0.294 419 Y C 2.023 177.905 175.900 -0.031 0.000 1.141 419 Y CA -0.041 58.018 58.100 -0.068 0.000 1.308 419 Y CB -0.280 38.203 38.460 0.038 0.000 1.002 419 Y HN 0.208 nan 8.280 nan 0.000 0.551 420 S N -1.622 113.731 115.700 -0.579 0.000 2.634 420 S HA 0.102 4.572 4.470 0.000 0.000 0.261 420 S C 0.659 174.977 174.600 -0.469 0.000 1.271 420 S CA -0.309 57.383 58.200 -0.846 0.000 0.985 420 S CB 0.671 62.992 63.200 -1.466 0.000 0.968 420 S HN 0.251 nan 8.310 nan 0.000 0.568 421 c N 2.206 120.538 118.600 -0.447 0.000 2.994 421 c HA 0.411 4.981 4.570 0.000 0.000 0.284 421 c C 2.141 176.193 174.090 -0.063 0.000 1.404 421 c CA -0.568 55.564 56.329 -0.328 0.000 1.775 421 c CB -1.009 41.209 42.510 -0.487 0.000 2.458 421 c HN 1.002 nan 8.230 nan 0.000 0.593 422 G N 1.349 109.991 108.800 -0.262 0.000 2.440 422 G HA2 -0.269 3.691 3.960 0.000 0.000 0.218 422 G HA3 -0.269 3.691 3.960 0.000 0.000 0.218 422 G C 1.686 176.522 174.900 -0.106 0.000 1.154 422 G CA 1.098 45.972 45.100 -0.378 0.000 0.767 422 G HN 0.616 nan 8.290 nan 0.000 0.552 423 K N 0.300 120.688 120.400 -0.019 0.000 2.026 423 K HA -0.118 4.202 4.320 0.000 0.000 0.208 423 K C 2.428 179.081 176.600 0.087 0.000 1.048 423 K CA 1.623 57.961 56.287 0.086 0.000 0.929 423 K CB -0.121 32.427 32.500 0.079 0.000 0.713 423 K HN 0.212 nan 8.250 nan 0.000 0.439 424 E N -0.272 119.984 120.200 0.094 0.000 2.077 424 E HA -0.204 4.146 4.350 0.000 0.000 0.193 424 E C 1.702 178.499 176.600 0.328 0.000 0.989 424 E CA 1.402 57.881 56.400 0.131 0.000 0.800 424 E CB -0.358 29.327 29.700 -0.026 0.000 0.746 424 E HN 0.410 nan 8.360 nan 0.000 0.452 425 Y N -0.437 120.068 120.300 0.341 0.000 2.133 425 Y HA -0.276 4.275 4.550 0.000 0.000 0.287 425 Y C 1.801 177.789 175.900 0.147 0.000 1.134 425 Y CA 1.543 59.765 58.100 0.203 0.000 1.133 425 Y CB -0.424 38.084 38.460 0.079 0.000 0.987 425 Y HN 0.047 nan 8.280 nan 0.000 0.502 426 Y N 0.940 121.233 120.300 -0.012 0.000 2.128 426 Y HA -0.266 4.285 4.550 0.000 0.000 0.284 426 Y C 2.349 178.151 175.900 -0.165 0.000 1.154 426 Y CA 1.942 59.982 58.100 -0.099 0.000 1.149 426 Y CB -0.745 37.726 38.460 0.019 0.000 0.976 426 Y HN 0.212 nan 8.280 nan 0.000 0.505 427 D N -0.745 119.679 120.400 0.040 0.000 2.144 427 D HA -0.140 4.500 4.640 0.000 0.000 0.199 427 D C 2.239 178.506 176.300 -0.055 0.000 0.984 427 D CA 1.358 55.342 54.000 -0.026 0.000 0.834 427 D CB -0.520 40.265 40.800 -0.025 0.000 0.955 427 D HN 0.336 nan 8.370 nan 0.000 0.465 428 A N 0.519 123.301 122.820 -0.064 0.000 1.969 428 A HA -0.141 4.179 4.320 0.000 0.000 0.218 428 A C 2.046 179.536 177.584 -0.157 0.000 1.169 428 A CA 1.054 53.050 52.037 -0.068 0.000 0.635 428 A CB -0.201 18.808 19.000 0.014 0.000 0.810 428 A HN 0.055 nan 8.150 nan 0.000 0.445 429 Q N -1.674 117.936 119.800 -0.316 0.000 2.389 429 Q HA 0.112 4.452 4.340 0.000 0.000 0.204 429 Q C 1.269 177.152 176.000 -0.196 0.000 0.944 429 Q CA 0.899 56.508 55.803 -0.322 0.000 0.908 429 Q CB 0.120 28.514 28.738 -0.573 0.000 1.002 429 Q HN 0.975 nan 8.270 nan 0.000 0.493 430 G N 1.003 109.710 108.800 -0.154 0.000 2.136 430 G HA2 -0.250 3.710 3.960 0.000 0.000 0.242 430 G HA3 -0.250 3.710 3.960 0.000 0.000 0.242 430 G C -0.018 174.829 174.900 -0.089 0.000 0.989 430 G CA 0.043 45.087 45.100 -0.093 0.000 0.682 430 G HN 0.245 nan 8.290 nan 0.000 0.522 431 L N 0.492 121.631 121.223 -0.140 0.000 2.397 431 L HA 0.448 4.788 4.340 0.000 0.000 0.271 431 L C 1.072 177.981 176.870 0.065 0.000 1.148 431 L CA -0.928 53.838 54.840 -0.123 0.000 0.825 431 L CB 1.322 43.101 42.059 -0.467 0.000 1.117 431 L HN -0.047 nan 8.230 nan 0.000 0.456 432 V N 3.496 123.463 119.914 0.089 0.000 2.470 432 V HA 0.086 4.206 4.120 0.000 0.000 0.276 432 V C 0.490 176.696 176.094 0.187 0.000 1.040 432 V CA -0.623 61.732 62.300 0.093 0.000 1.008 432 V CB 0.441 32.300 31.823 0.060 0.000 0.990 432 V HN 0.649 nan 8.190 nan 0.000 0.477 433 K N 6.802 127.199 120.400 -0.006 0.000 2.355 433 K HA 0.233 4.553 4.320 0.000 0.000 0.270 433 K C -2.122 174.361 176.600 -0.196 0.000 1.003 433 K CA -1.164 54.920 56.287 -0.340 0.000 0.957 433 K CB 0.236 32.045 32.500 -1.151 0.000 0.939 433 K HN 0.482 nan 8.250 nan 0.000 0.482 434 P HA -0.071 nan 4.420 nan 0.000 0.268 434 P C -0.154 177.189 177.300 0.071 0.000 1.208 434 P CA 0.146 63.254 63.100 0.013 0.000 0.777 434 P CB 0.639 32.385 31.700 0.076 0.000 0.875 435 K N 1.751 122.210 120.400 0.099 0.000 2.113 435 K HA -0.155 4.165 4.320 0.000 0.000 0.208 435 K C 1.386 178.034 176.600 0.080 0.000 1.047 435 K CA 1.735 58.087 56.287 0.107 0.000 0.928 435 K CB -0.373 32.162 32.500 0.060 0.000 0.716 435 K HN 0.593 nan 8.250 nan 0.000 0.446 436 N N 0.981 119.723 118.700 0.069 0.000 2.313 436 N HA -0.088 4.652 4.740 0.000 0.000 0.207 436 N C 1.353 176.886 175.510 0.037 0.000 1.141 436 N CA -0.023 53.030 53.050 0.004 0.000 0.830 436 N CB -0.505 37.990 38.487 0.014 0.000 1.008 436 N HN 0.413 nan 8.380 nan 0.000 0.481 437 W N 1.699 122.927 121.300 -0.120 0.000 2.325 437 W HA -0.110 4.550 4.660 0.000 0.000 0.299 437 W C 0.763 177.302 176.519 0.032 0.000 1.215 437 W CA 0.541 57.776 57.345 -0.182 0.000 1.244 437 W CB -0.848 28.030 29.460 -0.971 0.000 1.140 437 W HN 0.028 nan 8.180 nan 0.000 0.523 438 K N 0.965 120.829 120.400 -0.893 0.000 2.209 438 K HA -0.140 4.181 4.320 0.000 0.000 0.204 438 K C 2.117 178.506 176.600 -0.350 0.000 1.048 438 K CA 1.678 57.466 56.287 -0.832 0.000 0.940 438 K CB -0.222 31.705 32.500 -0.955 0.000 0.729 438 K HN 0.170 nan 8.250 nan 0.000 0.451 439 K N -0.024 120.200 120.400 -0.293 0.000 2.209 439 K HA -0.125 4.196 4.320 0.000 0.000 0.204 439 K C 1.638 178.042 176.600 -0.327 0.000 1.048 439 K CA 1.193 57.283 56.287 -0.329 0.000 0.940 439 K CB -0.137 32.104 32.500 -0.431 0.000 0.729 439 K HN 0.115 nan 8.250 nan 0.000 0.451 440 F N 1.110 121.043 119.950 -0.028 0.000 2.604 440 F HA -0.031 4.496 4.527 0.000 0.000 0.298 440 F C 1.635 177.446 175.800 0.019 0.000 1.131 440 F CA 0.634 58.657 58.000 0.040 0.000 1.457 440 F CB 0.126 39.208 39.000 0.136 0.000 1.095 440 F HN -0.115 nan 8.300 nan 0.000 0.574 441 R N 0.561 121.114 120.500 0.088 0.000 2.426 441 R HA 0.194 4.534 4.340 0.000 0.000 0.263 441 R C 0.104 176.393 176.300 -0.020 0.000 0.961 441 R CA 0.051 56.174 56.100 0.038 0.000 1.086 441 R CB -0.587 29.707 30.300 -0.009 0.000 1.186 441 R HN 0.336 nan 8.270 nan 0.000 0.537 442 E N 0.000 120.177 120.200 -0.039 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 29.645 29.700 -0.091 0.000 0.812 442 E HN 0.000 nan 8.360 nan 0.000 0.440