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 1s4n_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 0.000 174.707 174.700 0.011 0.000 1.109 103 T CA 0.000 62.102 62.100 0.002 0.000 1.349 103 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 104 K N 2.943 123.357 120.400 0.022 0.000 2.368 104 K HA 0.559 4.880 4.320 0.000 0.000 0.282 104 K C 0.860 177.528 176.600 0.114 0.000 1.035 104 K CA 0.112 56.409 56.287 0.016 0.000 0.973 104 K CB 0.418 32.891 32.500 -0.044 0.000 0.957 104 K HN 0.823 nan 8.250 nan 0.000 0.474 105 T N 0.219 114.830 114.554 0.094 0.000 2.936 105 T HA 0.146 4.496 4.350 0.000 0.000 0.282 105 T C 1.290 176.125 174.700 0.224 0.000 1.003 105 T CA -0.703 61.481 62.100 0.140 0.000 1.005 105 T CB 1.416 70.329 68.868 0.077 0.000 1.097 105 T HN 0.534 nan 8.240 nan 0.000 0.532 106 T N 1.463 116.113 114.554 0.159 0.000 2.665 106 T HA -0.130 4.220 4.350 0.000 0.000 0.268 106 T C 2.013 176.779 174.700 0.109 0.000 1.035 106 T CA 1.478 63.636 62.100 0.097 0.000 1.151 106 T CB -0.372 68.489 68.868 -0.012 0.000 0.862 106 T HN 0.445 nan 8.240 nan 0.000 0.438 107 M N 1.356 120.993 119.600 0.061 0.000 2.279 107 M HA -0.056 4.424 4.480 0.000 0.000 0.264 107 M C 1.599 177.886 176.300 -0.021 0.000 1.062 107 M CA 1.045 56.354 55.300 0.015 0.000 1.099 107 M CB -1.136 31.485 32.600 0.034 0.000 1.394 107 M HN 0.149 nan 8.290 nan 0.000 0.426 108 D N -0.932 119.462 120.400 -0.010 0.000 2.264 108 D HA -0.132 4.508 4.640 0.000 0.000 0.208 108 D C 1.610 177.770 176.300 -0.233 0.000 0.966 108 D CA 1.030 54.954 54.000 -0.126 0.000 0.864 108 D CB -0.210 40.486 40.800 -0.174 0.000 0.933 108 D HN 0.403 nan 8.370 nan 0.000 0.499 109 Y N -0.234 119.986 120.300 -0.133 0.000 2.544 109 Y HA 0.164 4.714 4.550 0.000 0.000 0.286 109 Y C 2.090 177.842 175.900 -0.246 0.000 1.141 109 Y CA 0.322 58.325 58.100 -0.161 0.000 1.299 109 Y CB 0.195 38.565 38.460 -0.150 0.000 1.030 109 Y HN -0.019 nan 8.280 nan 0.000 0.543 110 I N -1.726 118.735 120.570 -0.182 0.000 3.445 110 I HA -0.108 4.062 4.170 0.000 0.000 0.288 110 I C 2.280 177.997 176.117 -0.667 0.000 1.198 110 I CA 0.953 61.995 61.300 -0.430 0.000 1.417 110 I CB -0.373 37.358 38.000 -0.449 0.000 1.205 110 I HN 0.074 nan 8.210 nan 0.000 0.448 111 T N -0.239 114.042 114.554 -0.456 0.000 2.778 111 T HA -0.075 4.275 4.350 0.000 0.000 0.269 111 T C -0.460 174.096 174.700 -0.239 0.000 1.050 111 T CA 0.894 62.788 62.100 -0.344 0.000 1.137 111 T CB -1.981 66.867 68.868 -0.032 0.000 0.860 111 T HN 0.186 nan 8.240 nan 0.000 0.468 112 P HA -0.051 nan 4.420 nan 0.000 0.220 112 P C 1.772 179.002 177.300 -0.116 0.000 1.148 112 P CA 1.431 64.456 63.100 -0.126 0.000 0.803 112 P CB -0.309 31.315 31.700 -0.127 0.000 0.782 113 S N -2.324 113.225 115.700 -0.252 0.000 2.561 113 S HA 0.007 4.478 4.470 0.000 0.000 0.225 113 S C 0.789 175.424 174.600 0.060 0.000 0.977 113 S CA -0.155 57.940 58.200 -0.175 0.000 0.926 113 S CB -0.879 62.083 63.200 -0.397 0.000 0.769 113 S HN -0.177 nan 8.310 nan 0.000 0.533 121 P HA 0.090 nan 4.420 nan 0.000 0.269 121 P C -1.192 176.257 177.300 0.247 0.000 1.215 121 P CA -0.201 63.016 63.100 0.195 0.000 0.780 121 P CB 0.494 32.168 31.700 -0.043 0.000 0.898 122 K N 1.275 121.861 120.400 0.309 0.000 2.219 122 K HA 0.553 4.873 4.320 0.000 0.000 0.280 122 K C -0.031 176.764 176.600 0.325 0.000 1.104 122 K CA -0.238 56.246 56.287 0.329 0.000 0.925 122 K CB 0.447 33.107 32.500 0.266 0.000 1.261 122 K HN 0.527 nan 8.250 nan 0.000 0.445 123 A N 1.799 124.623 122.820 0.007 0.000 2.527 123 A HA 0.785 5.105 4.320 0.000 0.000 0.293 123 A C -0.797 176.234 177.584 -0.921 0.000 1.117 123 A CA -0.774 50.862 52.037 -0.668 0.000 0.723 123 A CB 1.247 19.101 19.000 -1.911 0.000 1.313 123 A HN 0.874 nan 8.150 nan 0.000 0.411 124 C N -1.705 116.972 119.300 -1.038 0.000 3.311 124 C HA 0.845 5.305 4.460 0.000 0.000 0.325 124 C C -1.416 173.272 174.990 -0.503 0.000 1.352 124 C CA -1.178 57.365 59.018 -0.793 0.000 1.308 124 C CB -0.100 27.057 27.740 -0.971 0.000 1.619 124 C HN 0.821 nan 8.230 nan 0.000 0.469 125 Y N 0.372 120.459 120.300 -0.355 0.000 2.335 125 Y HA 0.684 5.235 4.550 0.000 0.000 0.323 125 Y C 0.522 176.174 175.900 -0.412 0.000 1.224 125 Y CA -0.414 57.333 58.100 -0.589 0.000 1.241 125 Y CB 1.329 38.772 38.460 -1.695 0.000 1.235 125 Y HN 0.771 nan 8.280 nan 0.000 0.492 126 V N 1.870 121.751 119.914 -0.055 0.000 2.760 126 V HA 0.658 4.778 4.120 0.000 0.000 0.309 126 V C -1.069 175.090 176.094 0.108 0.000 1.077 126 V CA -0.201 62.137 62.300 0.063 0.000 0.910 126 V CB 2.199 34.121 31.823 0.165 0.000 1.008 126 V HN 0.856 nan 8.190 nan 0.000 0.424 127 T N 7.488 122.126 114.554 0.141 0.000 2.886 127 T HA 0.485 4.835 4.350 0.000 0.000 0.292 127 T C -1.041 173.807 174.700 0.246 0.000 1.012 127 T CA -0.327 61.911 62.100 0.230 0.000 0.982 127 T CB 1.507 70.590 68.868 0.357 0.000 1.018 127 T HN 0.657 nan 8.240 nan 0.000 0.451 128 L N 4.411 125.763 121.223 0.215 0.000 2.287 128 L HA 0.868 5.208 4.340 0.000 0.000 0.287 128 L C -0.926 176.052 176.870 0.180 0.000 1.022 128 L CA -0.513 54.428 54.840 0.168 0.000 0.814 128 L CB 1.054 43.207 42.059 0.157 0.000 1.217 128 L HN 0.460 nan 8.230 nan 0.000 0.420 129 V N 5.726 125.733 119.914 0.154 0.000 3.188 129 V HA 0.585 4.705 4.120 0.000 0.000 0.305 129 V C -1.038 175.040 176.094 -0.027 0.000 1.232 129 V CA -0.669 61.732 62.300 0.169 0.000 1.043 129 V CB 3.014 35.073 31.823 0.394 0.000 1.068 129 V HN 0.797 nan 8.190 nan 0.000 0.439 130 R N 2.254 122.758 120.500 0.007 0.000 2.732 130 R HA 0.479 4.819 4.340 0.000 0.000 0.278 130 R C 0.652 176.924 176.300 -0.047 0.000 0.976 130 R CA -0.831 55.198 56.100 -0.119 0.000 0.963 130 R CB 1.163 31.432 30.300 -0.051 0.000 1.150 130 R HN 0.781 nan 8.270 nan 0.000 0.478 131 N N 2.011 120.608 118.700 -0.171 0.000 2.192 131 N HA -0.204 4.537 4.740 0.000 0.000 0.188 131 N C 1.222 176.862 175.510 0.216 0.000 1.013 131 N CA 1.501 54.552 53.050 0.002 0.000 0.863 131 N CB 0.056 38.503 38.487 -0.066 0.000 0.990 131 N HN 0.524 nan 8.380 nan 0.000 0.430 132 K N 1.092 121.561 120.400 0.115 0.000 2.515 132 K HA -0.037 4.283 4.320 0.000 0.000 0.196 132 K C 0.353 177.038 176.600 0.143 0.000 1.038 132 K CA 0.979 57.335 56.287 0.115 0.000 0.967 132 K CB 0.006 32.552 32.500 0.077 0.000 0.780 132 K HN 0.228 nan 8.250 nan 0.000 0.483 133 E N 0.840 121.164 120.200 0.208 0.000 2.496 133 E HA 0.033 4.383 4.350 0.000 0.000 0.200 133 E C 0.907 177.611 176.600 0.175 0.000 1.016 133 E CA -0.288 56.224 56.400 0.186 0.000 0.962 133 E CB 0.291 30.110 29.700 0.199 0.000 1.071 133 E HN 0.100 nan 8.360 nan 0.000 0.457 134 L N 1.641 122.954 121.223 0.150 0.000 2.013 134 L HA -0.234 4.106 4.340 0.000 0.000 0.212 134 L C 1.895 178.680 176.870 -0.142 0.000 1.073 134 L CA 1.997 56.758 54.840 -0.132 0.000 0.753 134 L CB -0.110 41.812 42.059 -0.229 0.000 0.890 134 L HN -0.026 nan 8.230 nan 0.000 0.432 135 K N -0.908 119.458 120.400 -0.056 0.000 2.097 135 K HA -0.070 4.250 4.320 0.000 0.000 0.206 135 K C 2.003 178.591 176.600 -0.019 0.000 1.049 135 K CA 1.186 57.443 56.287 -0.050 0.000 0.933 135 K CB -0.670 31.817 32.500 -0.021 0.000 0.717 135 K HN 0.553 nan 8.250 nan 0.000 0.442 136 G N 1.990 110.803 108.800 0.022 0.000 2.408 136 G HA2 -0.205 3.755 3.960 0.000 0.000 0.217 136 G HA3 -0.205 3.755 3.960 0.000 0.000 0.217 136 G C 1.410 176.345 174.900 0.059 0.000 1.150 136 G CA 0.095 45.225 45.100 0.050 0.000 0.776 136 G HN 0.110 nan 8.290 nan 0.000 0.542 137 L N 0.357 121.608 121.223 0.046 0.000 2.027 137 L HA 0.053 4.393 4.340 0.000 0.000 0.206 137 L C 2.658 179.504 176.870 -0.039 0.000 1.074 137 L CA 1.204 56.075 54.840 0.051 0.000 0.745 137 L CB -0.544 41.557 42.059 0.070 0.000 0.898 137 L HN 0.084 nan 8.230 nan 0.000 0.433 138 L N -0.308 120.839 121.223 -0.127 0.000 2.079 138 L HA -0.203 4.137 4.340 0.000 0.000 0.210 138 L C 2.860 179.693 176.870 -0.063 0.000 1.081 138 L CA 1.766 56.515 54.840 -0.150 0.000 0.752 138 L CB -1.492 40.459 42.059 -0.181 0.000 0.896 138 L HN 0.353 nan 8.230 nan 0.000 0.433 139 S N -0.655 115.043 115.700 -0.003 0.000 2.356 139 S HA -0.159 4.311 4.470 0.000 0.000 0.223 139 S C 2.251 176.961 174.600 0.184 0.000 1.032 139 S CA 1.708 59.946 58.200 0.064 0.000 1.005 139 S CB 0.057 63.320 63.200 0.105 0.000 0.867 139 S HN 0.441 nan 8.310 nan 0.000 0.449 140 S N 1.440 117.253 115.700 0.188 0.000 2.359 140 S HA -0.057 4.413 4.470 0.000 0.000 0.224 140 S C 1.763 176.511 174.600 0.246 0.000 1.035 140 S CA 1.619 59.969 58.200 0.250 0.000 1.018 140 S CB -0.550 62.785 63.200 0.226 0.000 0.876 140 S HN 0.539 nan 8.310 nan 0.000 0.448 141 I N 1.393 122.037 120.570 0.124 0.000 2.208 141 I HA -0.257 3.913 4.170 0.000 0.000 0.245 141 I C 2.550 178.700 176.117 0.055 0.000 1.097 141 I CA 1.342 62.674 61.300 0.053 0.000 1.363 141 I CB -0.308 37.573 38.000 -0.198 0.000 1.051 141 I HN 0.270 nan 8.210 nan 0.000 0.413 142 K N 0.396 120.793 120.400 -0.005 0.000 2.063 142 K HA -0.239 4.081 4.320 0.000 0.000 0.208 142 K C 2.259 178.815 176.600 -0.073 0.000 1.048 142 K CA 1.782 58.022 56.287 -0.079 0.000 0.928 142 K CB -0.221 32.180 32.500 -0.165 0.000 0.713 142 K HN 0.152 nan 8.250 nan 0.000 0.442 143 Y N 0.480 120.782 120.300 0.002 0.000 2.114 143 Y HA -0.234 4.316 4.550 0.000 0.000 0.284 143 Y C 2.313 178.202 175.900 -0.018 0.000 1.143 143 Y CA 1.318 59.419 58.100 0.001 0.000 1.135 143 Y CB -0.506 37.960 38.460 0.010 0.000 0.980 143 Y HN -0.156 nan 8.280 nan 0.000 0.499 144 V N 0.042 120.034 119.914 0.131 0.000 2.332 144 V HA -0.275 3.845 4.120 0.000 0.000 0.248 144 V C 2.285 178.338 176.094 -0.068 0.000 1.055 144 V CA 1.990 64.241 62.300 -0.082 0.000 1.038 144 V CB -0.475 31.174 31.823 -0.290 0.000 0.651 144 V HN 0.381 nan 8.190 nan 0.000 0.450 145 E N 0.394 120.594 120.200 -0.000 0.000 2.038 145 E HA -0.191 4.159 4.350 0.000 0.000 0.195 145 E C 2.151 178.746 176.600 -0.008 0.000 1.000 145 E CA 1.355 57.755 56.400 -0.001 0.000 0.803 145 E CB -0.552 29.148 29.700 -0.001 0.000 0.750 145 E HN 0.576 nan 8.360 nan 0.000 0.448 146 N N 0.705 119.397 118.700 -0.012 0.000 2.166 146 N HA -0.112 4.628 4.740 0.000 0.000 0.186 146 N C 1.511 177.031 175.510 0.016 0.000 1.019 146 N CA 0.920 53.962 53.050 -0.013 0.000 0.856 146 N CB -0.031 38.431 38.487 -0.042 0.000 0.993 146 N HN 0.061 nan 8.380 nan 0.000 0.426 147 K N 0.054 120.480 120.400 0.045 0.000 2.361 147 K HA 0.212 4.532 4.320 0.000 0.000 0.196 147 K C 1.566 178.202 176.600 0.061 0.000 1.039 147 K CA 0.167 56.493 56.287 0.065 0.000 1.001 147 K CB 0.916 33.482 32.500 0.110 0.000 0.795 147 K HN 0.275 nan 8.250 nan 0.000 0.495 148 I N -1.626 118.971 120.570 0.045 0.000 5.347 148 I HA -0.033 4.137 4.170 0.000 0.000 0.346 148 I C 1.207 177.402 176.117 0.131 0.000 1.177 148 I CA 0.100 61.468 61.300 0.112 0.000 1.553 148 I CB 0.389 38.471 38.000 0.136 0.000 1.757 148 I HN -0.025 nan 8.210 nan 0.000 0.603 149 N N 2.182 120.922 118.700 0.065 0.000 2.244 149 N HA -0.195 4.546 4.740 0.000 0.000 0.183 149 N C 1.528 177.087 175.510 0.081 0.000 1.016 149 N CA 1.595 54.720 53.050 0.124 0.000 0.866 149 N CB 0.136 38.655 38.487 0.053 0.000 0.980 149 N HN 0.478 nan 8.380 nan 0.000 0.430 150 K N 0.720 121.128 120.400 0.014 0.000 2.217 150 K HA -0.098 4.223 4.320 0.000 0.000 0.202 150 K C 1.955 178.502 176.600 -0.087 0.000 1.051 150 K CA 0.884 57.159 56.287 -0.021 0.000 0.952 150 K CB -0.005 32.476 32.500 -0.031 0.000 0.736 150 K HN 0.011 nan 8.250 nan 0.000 0.453 151 K N 0.283 120.583 120.400 -0.166 0.000 2.098 151 K HA 0.021 4.341 4.320 0.000 0.000 0.203 151 K C -0.434 175.798 176.600 -0.614 0.000 1.051 151 K CA 0.646 56.662 56.287 -0.450 0.000 0.957 151 K CB 0.277 32.404 32.500 -0.621 0.000 0.738 151 K HN 0.104 nan 8.250 nan 0.000 0.447 152 F N 2.559 122.559 119.950 0.083 0.000 2.550 152 F HA 0.335 4.862 4.527 0.000 0.000 0.348 152 F C -2.379 173.514 175.800 0.155 0.000 1.219 152 F CA -2.930 55.142 58.000 0.120 0.000 1.203 152 F CB 1.215 40.338 39.000 0.206 0.000 1.436 152 F HN -0.061 nan 8.300 nan 0.000 0.541 153 P HA 0.128 nan 4.420 nan 0.000 0.271 153 P C -1.221 176.011 177.300 -0.113 0.000 1.216 153 P CA 0.215 63.378 63.100 0.105 0.000 0.771 153 P CB 1.118 32.839 31.700 0.035 0.000 0.864 154 Y N 2.172 122.590 120.300 0.196 0.000 2.544 154 Y HA 0.325 4.875 4.550 0.000 0.000 0.342 154 Y C -2.020 173.952 175.900 0.120 0.000 1.062 154 Y CA -2.263 55.866 58.100 0.049 0.000 1.023 154 Y CB 2.280 40.639 38.460 -0.169 0.000 1.308 154 Y HN 0.305 nan 8.280 nan 0.000 0.457 155 P HA -0.081 nan 4.420 nan 0.000 0.268 155 P C -0.793 176.651 177.300 0.239 0.000 1.208 155 P CA 0.250 63.468 63.100 0.196 0.000 0.777 155 P CB 1.053 32.847 31.700 0.157 0.000 0.875 156 W N 3.778 125.129 121.300 0.084 0.000 2.475 156 W HA 0.350 5.010 4.660 0.000 0.000 0.320 156 W C -1.678 174.702 176.519 -0.231 0.000 1.022 156 W CA -0.737 56.587 57.345 -0.036 0.000 1.240 156 W CB 1.517 30.950 29.460 -0.046 0.000 1.328 156 W HN 0.001 nan 8.180 nan 0.000 0.439 157 V N 7.440 127.427 119.914 0.121 0.000 2.407 157 V HA 0.353 4.473 4.120 0.000 0.000 0.278 157 V C -0.530 175.479 176.094 -0.140 0.000 1.037 157 V CA -0.292 62.028 62.300 0.033 0.000 0.900 157 V CB 0.900 32.789 31.823 0.110 0.000 0.983 157 V HN 0.231 nan 8.190 nan 0.000 0.459 158 F N 5.436 125.416 119.950 0.051 0.000 2.449 158 F HA 0.656 5.183 4.527 0.000 0.000 0.342 158 F C 0.011 175.984 175.800 0.288 0.000 1.127 158 F CA -0.481 57.599 58.000 0.132 0.000 0.975 158 F CB 1.411 40.340 39.000 -0.118 0.000 1.146 158 F HN 0.189 nan 8.300 nan 0.000 0.444 159 L N 3.009 124.482 121.223 0.417 0.000 2.333 159 L HA 0.607 4.947 4.340 0.000 0.000 0.269 159 L C -0.684 176.202 176.870 0.026 0.000 1.010 159 L CA -0.830 54.123 54.840 0.189 0.000 0.818 159 L CB 2.412 44.484 42.059 0.022 0.000 1.306 159 L HN 0.677 nan 8.230 nan 0.000 0.430 160 N N -0.381 118.127 118.700 -0.320 0.000 2.446 160 N HA 0.069 4.809 4.740 0.000 0.000 0.272 160 N C -0.485 174.604 175.510 -0.702 0.000 1.127 160 N CA -0.448 52.202 53.050 -0.666 0.000 0.896 160 N CB 1.837 39.508 38.487 -1.360 0.000 1.658 160 N HN 0.800 nan 8.380 nan 0.000 0.483 161 D N 1.389 121.246 120.400 -0.904 0.000 2.347 161 D HA -0.021 4.620 4.640 0.000 0.000 0.215 161 D C -0.332 175.554 176.300 -0.690 0.000 0.976 161 D CA 1.104 54.480 54.000 -1.040 0.000 0.884 161 D CB 0.535 40.155 40.800 -1.968 0.000 0.915 161 D HN 0.513 nan 8.370 nan 0.000 0.526 162 E N 0.633 120.468 120.200 -0.609 0.000 2.359 162 E HA 0.364 4.715 4.350 0.000 0.000 0.266 162 E C -2.602 173.710 176.600 -0.479 0.000 0.920 162 E CA -2.367 53.762 56.400 -0.450 0.000 0.788 162 E CB 2.423 31.895 29.700 -0.381 0.000 1.279 162 E HN -0.016 nan 8.360 nan 0.000 0.438 163 P HA 0.061 nan 4.420 nan 0.000 0.271 163 P C -0.813 176.289 177.300 -0.329 0.000 1.218 163 P CA 0.078 63.017 63.100 -0.270 0.000 0.780 163 P CB 0.384 31.995 31.700 -0.148 0.000 0.901 164 F N 0.924 120.717 119.950 -0.261 0.000 2.418 164 F HA 0.156 4.683 4.527 0.000 0.000 0.341 164 F C 1.833 177.471 175.800 -0.270 0.000 1.120 164 F CA 0.403 58.176 58.000 -0.379 0.000 1.232 164 F CB 0.243 38.959 39.000 -0.473 0.000 1.175 164 F HN 0.262 nan 8.300 nan 0.000 0.569 165 T N -1.153 113.403 114.554 0.003 0.000 2.882 165 T HA 0.166 4.516 4.350 0.000 0.000 0.287 165 T C 0.918 175.610 174.700 -0.014 0.000 1.014 165 T CA -0.668 61.435 62.100 0.005 0.000 1.049 165 T CB 1.266 70.162 68.868 0.048 0.000 1.001 165 T HN 0.583 nan 8.240 nan 0.000 0.525 166 E N 0.265 120.438 120.200 -0.044 0.000 2.110 166 E HA -0.127 4.224 4.350 0.000 0.000 0.193 166 E C 2.057 178.613 176.600 -0.074 0.000 0.988 166 E CA 1.520 57.871 56.400 -0.081 0.000 0.804 166 E CB -0.248 29.414 29.700 -0.064 0.000 0.745 166 E HN 0.923 nan 8.360 nan 0.000 0.458 167 E N -0.876 119.304 120.200 -0.032 0.000 2.085 167 E HA -0.230 4.120 4.350 0.000 0.000 0.194 167 E C 1.934 178.504 176.600 -0.050 0.000 0.994 167 E CA 1.047 57.423 56.400 -0.040 0.000 0.801 167 E CB -0.339 29.350 29.700 -0.019 0.000 0.743 167 E HN 0.311 nan 8.360 nan 0.000 0.453 168 F N 1.688 121.546 119.950 -0.153 0.000 2.069 168 F HA -0.149 4.378 4.527 0.000 0.000 0.298 168 F C 2.187 177.778 175.800 -0.348 0.000 1.113 168 F CA 1.885 59.772 58.000 -0.188 0.000 1.214 168 F CB -0.104 38.843 39.000 -0.088 0.000 0.978 168 F HN -0.093 nan 8.300 nan 0.000 0.474 169 K N -0.165 120.124 120.400 -0.185 0.000 2.057 169 K HA -0.238 4.082 4.320 0.000 0.000 0.207 169 K C 2.157 178.582 176.600 -0.291 0.000 1.049 169 K CA 1.736 57.652 56.287 -0.618 0.000 0.931 169 K CB -0.389 31.537 32.500 -0.957 0.000 0.714 169 K HN 0.404 nan 8.250 nan 0.000 0.440 170 E N 0.610 120.689 120.200 -0.202 0.000 2.051 170 E HA -0.196 4.155 4.350 0.000 0.000 0.192 170 E C 1.990 178.501 176.600 -0.148 0.000 0.991 170 E CA 1.060 57.378 56.400 -0.137 0.000 0.799 170 E CB -0.024 29.611 29.700 -0.108 0.000 0.748 170 E HN 0.318 nan 8.360 nan 0.000 0.449 171 A N 0.450 123.152 122.820 -0.198 0.000 1.902 171 A HA -0.141 4.179 4.320 0.000 0.000 0.217 171 A C 2.390 179.813 177.584 -0.269 0.000 1.181 171 A CA 1.455 53.354 52.037 -0.231 0.000 0.623 171 A CB -0.626 18.200 19.000 -0.289 0.000 0.818 171 A HN 0.219 nan 8.150 nan 0.000 0.443 172 V N -0.364 119.346 119.914 -0.340 0.000 2.307 172 V HA -0.213 3.907 4.120 0.000 0.000 0.245 172 V C 2.724 178.679 176.094 -0.232 0.000 1.045 172 V CA 2.422 64.485 62.300 -0.396 0.000 1.024 172 V CB -1.310 30.193 31.823 -0.534 0.000 0.651 172 V HN 0.593 nan 8.190 nan 0.000 0.449 173 T N 0.917 115.424 114.554 -0.080 0.000 2.720 173 T HA -0.221 4.130 4.350 0.000 0.000 0.268 173 T C 1.795 176.465 174.700 -0.050 0.000 1.037 173 T CA 1.914 64.006 62.100 -0.014 0.000 1.144 173 T CB -0.260 68.635 68.868 0.045 0.000 0.864 173 T HN 0.699 nan 8.240 nan 0.000 0.444 174 K N 1.161 121.515 120.400 -0.078 0.000 2.305 174 K HA 0.303 4.623 4.320 0.000 0.000 0.199 174 K C 2.393 178.943 176.600 -0.083 0.000 1.047 174 K CA 0.922 57.168 56.287 -0.069 0.000 0.976 174 K CB -0.142 32.316 32.500 -0.070 0.000 0.765 174 K HN 0.282 nan 8.250 nan 0.000 0.474 175 A N 1.781 124.527 122.820 -0.124 0.000 2.016 175 A HA 0.107 4.427 4.320 0.000 0.000 0.217 175 A C 1.040 178.564 177.584 -0.099 0.000 1.162 175 A CA 0.317 52.277 52.037 -0.128 0.000 0.662 175 A CB -0.037 18.852 19.000 -0.184 0.000 0.812 175 A HN 0.099 nan 8.150 nan 0.000 0.450 176 V N 1.550 121.407 119.914 -0.095 0.000 2.432 176 V HA 0.173 4.293 4.120 0.000 0.000 0.275 176 V C 1.556 177.667 176.094 0.028 0.000 1.043 176 V CA 0.462 62.752 62.300 -0.016 0.000 0.925 176 V CB 1.261 33.084 31.823 -0.000 0.000 0.985 176 V HN 0.616 nan 8.190 nan 0.000 0.466 177 S N 2.964 118.696 115.700 0.052 0.000 2.436 177 S HA -0.034 4.436 4.470 0.000 0.000 0.228 177 S C 1.027 175.670 174.600 0.071 0.000 1.014 177 S CA 0.474 58.701 58.200 0.045 0.000 0.950 177 S CB -0.099 63.121 63.200 0.033 0.000 0.784 177 S HN 0.820 nan 8.310 nan 0.000 0.504 178 S N 0.762 116.535 115.700 0.122 0.000 2.694 178 S HA 0.408 4.878 4.470 0.000 0.000 0.278 178 S C -0.169 174.515 174.600 0.139 0.000 1.152 178 S CA -0.889 57.393 58.200 0.136 0.000 1.010 178 S CB 0.419 63.737 63.200 0.198 0.000 1.104 178 S HN 0.470 nan 8.310 nan 0.000 0.547 179 E N 0.187 120.468 120.200 0.135 0.000 2.384 179 E HA 0.325 4.675 4.350 0.000 0.000 0.266 179 E C -0.496 176.196 176.600 0.154 0.000 1.012 179 E CA -0.603 55.871 56.400 0.124 0.000 0.901 179 E CB 0.556 30.327 29.700 0.118 0.000 0.967 179 E HN 0.569 nan 8.360 nan 0.000 0.435 180 V N 1.135 121.104 119.914 0.091 0.000 2.715 180 V HA 0.651 4.771 4.120 0.000 0.000 0.310 180 V C -0.898 175.134 176.094 -0.105 0.000 1.054 180 V CA -0.897 61.420 62.300 0.027 0.000 0.928 180 V CB 1.761 33.521 31.823 -0.105 0.000 1.007 180 V HN 0.612 nan 8.190 nan 0.000 0.437 181 K N 3.405 123.701 120.400 -0.172 0.000 2.443 181 K HA 0.662 4.982 4.320 0.000 0.000 0.252 181 K C -1.895 174.507 176.600 -0.330 0.000 0.933 181 K CA -0.284 55.915 56.287 -0.146 0.000 0.792 181 K CB 2.462 35.009 32.500 0.077 0.000 1.185 181 K HN 0.627 nan 8.250 nan 0.000 0.425 182 F N 0.620 120.651 119.950 0.136 0.000 2.458 182 F HA 0.578 5.105 4.527 0.000 0.000 0.336 182 F C 0.785 176.717 175.800 0.220 0.000 1.114 182 F CA -0.578 57.486 58.000 0.106 0.000 0.987 182 F CB 2.233 41.177 39.000 -0.093 0.000 1.130 182 F HN 0.584 nan 8.300 nan 0.000 0.458 183 G N 3.026 112.097 108.800 0.451 0.000 2.638 183 G HA2 0.628 4.589 3.960 0.000 0.000 0.302 183 G HA3 0.628 4.589 3.960 0.000 0.000 0.302 183 G C -1.911 173.141 174.900 0.252 0.000 1.365 183 G CA -0.699 44.599 45.100 0.330 0.000 0.987 183 G HN 0.704 nan 8.290 nan 0.000 0.495 184 I N 1.242 121.932 120.570 0.200 0.000 2.498 184 I HA 0.502 4.672 4.170 0.000 0.000 0.301 184 I C -0.086 176.103 176.117 0.119 0.000 0.984 184 I CA -1.188 60.125 61.300 0.022 0.000 1.204 184 I CB 1.233 39.201 38.000 -0.053 0.000 1.362 184 I HN 0.273 nan 8.210 nan 0.000 0.471 185 L N 7.672 128.860 121.223 -0.060 0.000 2.380 185 L HA 0.360 4.700 4.340 0.000 0.000 0.273 185 L C -2.135 174.686 176.870 -0.082 0.000 1.138 185 L CA -1.750 53.088 54.840 -0.003 0.000 0.832 185 L CB -0.145 41.756 42.059 -0.264 0.000 1.124 185 L HN 0.417 nan 8.230 nan 0.000 0.454 186 P HA 0.034 nan 4.420 nan 0.000 0.265 186 P C -0.088 177.069 177.300 -0.239 0.000 1.193 186 P CA -0.120 62.801 63.100 -0.299 0.000 0.765 186 P CB 0.628 31.912 31.700 -0.693 0.000 0.823 187 K N 2.424 122.707 120.400 -0.195 0.000 2.152 187 K HA -0.188 4.132 4.320 0.000 0.000 0.206 187 K C 1.656 178.174 176.600 -0.136 0.000 1.048 187 K CA 1.430 57.635 56.287 -0.137 0.000 0.933 187 K CB -0.340 32.089 32.500 -0.118 0.000 0.721 187 K HN 0.583 nan 8.250 nan 0.000 0.447 188 E N 0.186 120.257 120.200 -0.214 0.000 2.478 188 E HA -0.182 4.168 4.350 0.000 0.000 0.198 188 E C 0.543 177.010 176.600 -0.222 0.000 1.046 188 E CA 1.189 57.471 56.400 -0.195 0.000 0.870 188 E CB -0.339 29.246 29.700 -0.192 0.000 0.818 188 E HN 0.607 nan 8.360 nan 0.000 0.527 189 H N -1.466 117.374 119.070 -0.383 0.000 2.542 189 H HA 0.150 4.706 4.556 0.000 0.000 0.283 189 H C -0.342 174.980 175.328 -0.011 0.000 1.059 189 H CA -0.428 55.236 56.048 -0.640 0.000 1.162 189 H CB 0.370 29.858 29.762 -0.458 0.000 1.539 189 H HN 0.147 nan 8.280 nan 0.000 0.543 190 W N 2.258 123.465 121.300 -0.156 0.000 1.409 190 W HA 0.213 4.873 4.660 0.000 0.000 0.317 190 W C -1.331 174.901 176.519 -0.477 0.000 0.947 190 W CA -0.326 56.872 57.345 -0.244 0.000 1.333 190 W CB 0.705 30.004 29.460 -0.268 0.000 1.459 190 W HN 0.053 nan 8.180 nan 0.000 0.409 191 S N 0.257 115.717 115.700 -0.400 0.000 2.611 191 S HA 0.417 4.887 4.470 0.000 0.000 0.270 191 S C -1.369 173.043 174.600 -0.313 0.000 1.131 191 S CA -0.694 57.249 58.200 -0.429 0.000 0.826 191 S CB 1.454 64.545 63.200 -0.182 0.000 1.095 191 S HN 0.071 nan 8.310 nan 0.000 0.461 192 Y N 2.684 122.867 120.300 -0.194 0.000 2.544 192 Y HA 0.341 4.891 4.550 0.000 0.000 0.330 192 Y C -1.579 174.066 175.900 -0.425 0.000 1.136 192 Y CA -0.726 57.117 58.100 -0.428 0.000 1.417 192 Y CB 0.088 38.275 38.460 -0.455 0.000 1.229 192 Y HN 0.467 nan 8.280 nan 0.000 0.532 193 P HA 0.001 nan 4.420 nan 0.000 0.272 193 P C 0.068 176.985 177.300 -0.638 0.000 1.230 193 P CA -0.289 62.366 63.100 -0.743 0.000 0.788 193 P CB 1.055 31.771 31.700 -1.639 0.000 0.949 194 E N 0.573 120.533 120.200 -0.400 0.000 2.338 194 E HA -0.167 4.183 4.350 0.000 0.000 0.197 194 E C 1.360 177.941 176.600 -0.032 0.000 1.007 194 E CA 1.010 57.335 56.400 -0.125 0.000 0.849 194 E CB -1.086 28.634 29.700 0.033 0.000 0.774 194 E HN 0.668 nan 8.360 nan 0.000 0.506 195 W N -0.465 120.868 121.300 0.055 0.000 3.290 195 W HA 0.453 5.113 4.660 0.000 0.000 0.287 195 W C -0.346 176.221 176.519 0.080 0.000 1.288 195 W CA -0.906 56.485 57.345 0.077 0.000 1.725 195 W CB -0.072 29.461 29.460 0.121 0.000 1.103 195 W HN -0.211 nan 8.180 nan 0.000 0.670 196 I N 2.958 123.403 120.570 -0.209 0.000 2.365 196 I HA 0.106 4.276 4.170 0.000 0.000 0.291 196 I C 0.140 176.246 176.117 -0.017 0.000 1.004 196 I CA -1.272 59.986 61.300 -0.070 0.000 1.311 196 I CB 0.674 38.482 38.000 -0.321 0.000 1.401 196 I HN -0.039 nan 8.210 nan 0.000 0.491 197 N N 5.803 124.608 118.700 0.175 0.000 2.402 197 N HA 0.067 4.807 4.740 0.000 0.000 0.259 197 N C 0.730 176.222 175.510 -0.031 0.000 1.167 197 N CA 0.296 53.385 53.050 0.065 0.000 0.949 197 N CB 0.615 39.151 38.487 0.081 0.000 1.212 197 N HN 0.562 nan 8.380 nan 0.000 0.493 198 Q N 1.110 120.777 119.800 -0.221 0.000 2.170 198 Q HA -0.135 4.205 4.340 0.000 0.000 0.203 198 Q C 1.556 177.427 176.000 -0.216 0.000 0.976 198 Q CA 1.866 57.429 55.803 -0.399 0.000 0.858 198 Q CB -0.015 28.378 28.738 -0.575 0.000 0.907 198 Q HN 0.789 nan 8.270 nan 0.000 0.433 199 T N -0.833 113.646 114.554 -0.125 0.000 2.857 199 T HA -0.132 4.218 4.350 0.000 0.000 0.266 199 T C 1.806 176.478 174.700 -0.047 0.000 1.048 199 T CA 1.124 63.177 62.100 -0.077 0.000 1.139 199 T CB -0.077 68.756 68.868 -0.058 0.000 0.874 199 T HN 0.179 nan 8.240 nan 0.000 0.455 200 K N 1.463 121.840 120.400 -0.040 0.000 2.057 200 K HA 0.053 4.373 4.320 0.000 0.000 0.207 200 K C 2.583 179.204 176.600 0.035 0.000 1.049 200 K CA 1.185 57.448 56.287 -0.039 0.000 0.931 200 K CB -0.646 31.780 32.500 -0.123 0.000 0.714 200 K HN 0.408 nan 8.250 nan 0.000 0.440 201 A N 1.099 123.980 122.820 0.102 0.000 1.898 201 A HA -0.060 4.260 4.320 0.000 0.000 0.216 201 A C 2.339 179.976 177.584 0.088 0.000 1.181 201 A CA 1.723 53.861 52.037 0.169 0.000 0.620 201 A CB -0.759 18.313 19.000 0.120 0.000 0.819 201 A HN 0.497 nan 8.150 nan 0.000 0.442 202 A N -0.199 122.627 122.820 0.011 0.000 1.902 202 A HA -0.183 4.137 4.320 0.000 0.000 0.217 202 A C 1.928 179.527 177.584 0.025 0.000 1.181 202 A CA 1.717 53.762 52.037 0.012 0.000 0.623 202 A CB -0.499 18.487 19.000 -0.024 0.000 0.818 202 A HN 0.640 nan 8.150 nan 0.000 0.443 203 E N -0.462 119.748 120.200 0.016 0.000 2.072 203 E HA -0.130 4.221 4.350 0.000 0.000 0.191 203 E C 1.871 178.490 176.600 0.032 0.000 0.985 203 E CA 0.956 57.365 56.400 0.015 0.000 0.801 203 E CB -0.175 29.525 29.700 0.000 0.000 0.750 203 E HN 0.507 nan 8.360 nan 0.000 0.452 204 I N 1.126 121.730 120.570 0.056 0.000 2.226 204 I HA -0.252 3.918 4.170 0.000 0.000 0.245 204 I C 2.278 178.441 176.117 0.076 0.000 1.100 204 I CA 1.448 62.799 61.300 0.084 0.000 1.374 204 I CB -0.879 37.206 38.000 0.142 0.000 1.057 204 I HN 0.113 nan 8.210 nan 0.000 0.413 205 R N 0.566 121.113 120.500 0.077 0.000 2.066 205 R HA -0.083 4.257 4.340 0.000 0.000 0.232 205 R C 2.369 178.674 176.300 0.008 0.000 1.131 205 R CA 1.505 57.636 56.100 0.053 0.000 0.955 205 R CB -0.443 29.905 30.300 0.080 0.000 0.851 205 R HN 0.336 nan 8.270 nan 0.000 0.432 206 A N 1.253 124.082 122.820 0.016 0.000 1.940 206 A HA -0.257 4.063 4.320 0.000 0.000 0.219 206 A C 1.770 179.346 177.584 -0.012 0.000 1.176 206 A CA 2.053 54.091 52.037 0.002 0.000 0.631 206 A CB -0.541 18.463 19.000 0.007 0.000 0.814 206 A HN 0.390 nan 8.150 nan 0.000 0.446 207 D N -0.418 119.979 120.400 -0.004 0.000 2.084 207 D HA 0.036 4.677 4.640 0.000 0.000 0.196 207 D C 1.872 178.150 176.300 -0.038 0.000 0.985 207 D CA 1.499 55.495 54.000 -0.006 0.000 0.826 207 D CB -0.217 40.594 40.800 0.018 0.000 0.978 207 D HN 0.309 nan 8.370 nan 0.000 0.456 208 A N 0.017 122.796 122.820 -0.069 0.000 2.209 208 A HA 0.294 4.614 4.320 0.000 0.000 0.212 208 A C 2.181 179.564 177.584 -0.335 0.000 1.158 208 A CA 1.246 53.150 52.037 -0.221 0.000 0.742 208 A CB -0.776 18.033 19.000 -0.318 0.000 0.790 208 A HN 0.338 nan 8.150 nan 0.000 0.472 209 A N 0.233 122.941 122.820 -0.186 0.000 1.929 209 A HA -0.248 4.072 4.320 0.000 0.000 0.221 209 A C 2.253 179.736 177.584 -0.167 0.000 1.211 209 A CA 2.690 54.634 52.037 -0.155 0.000 0.657 209 A CB -1.144 17.811 19.000 -0.074 0.000 0.827 209 A HN 0.919 nan 8.150 nan 0.000 0.462 210 T N -4.325 110.146 114.554 -0.137 0.000 3.054 210 T HA 0.305 4.655 4.350 0.000 0.000 0.255 210 T C 1.293 175.927 174.700 -0.109 0.000 1.035 210 T CA 0.528 62.563 62.100 -0.108 0.000 0.941 210 T CB 0.254 69.084 68.868 -0.064 0.000 1.026 210 T HN 0.496 nan 8.240 nan 0.000 0.533 211 K N 0.588 120.896 120.400 -0.153 0.000 2.186 211 K HA 0.209 4.530 4.320 0.000 0.000 0.202 211 K C -0.229 176.392 176.600 0.035 0.000 1.052 211 K CA 0.559 56.811 56.287 -0.059 0.000 0.965 211 K CB 0.143 32.643 32.500 0.001 0.000 0.746 211 K HN 0.712 nan 8.250 nan 0.000 0.457 212 Y N -2.858 117.399 120.300 -0.072 0.000 2.641 212 Y HA 0.346 4.896 4.550 0.000 0.000 0.333 212 Y C -0.774 175.043 175.900 -0.138 0.000 1.174 212 Y CA -2.120 55.905 58.100 -0.125 0.000 1.057 212 Y CB 0.238 38.646 38.460 -0.086 0.000 1.322 212 Y HN -0.276 nan 8.280 nan 0.000 0.457 213 I N 3.647 124.213 120.570 -0.007 0.000 2.821 213 I HA -0.005 4.165 4.170 0.000 0.000 0.294 213 I C -0.337 175.647 176.117 -0.221 0.000 1.210 213 I CA 0.906 62.052 61.300 -0.257 0.000 1.430 213 I CB -0.710 37.122 38.000 -0.281 0.000 1.356 213 I HN 0.685 nan 8.210 nan 0.000 0.563 214 Y N 3.437 123.660 120.300 -0.129 0.000 4.798 214 Y HA -0.266 4.285 4.550 0.000 0.000 0.237 214 Y C 1.832 177.664 175.900 -0.113 0.000 1.017 214 Y CA 0.916 58.897 58.100 -0.199 0.000 2.010 214 Y CB -2.273 35.793 38.460 -0.657 0.000 1.582 214 Y HN 0.702 nan 8.280 nan 0.000 0.621 215 G N 0.165 108.838 108.800 -0.212 0.000 2.469 215 G HA2 -0.111 3.849 3.960 0.000 0.000 0.220 215 G HA3 -0.111 3.849 3.960 0.000 0.000 0.220 215 G C 1.736 176.517 174.900 -0.199 0.000 1.136 215 G CA 1.031 45.794 45.100 -0.562 0.000 0.759 215 G HN 0.792 nan 8.290 nan 0.000 0.562 216 G N -0.616 108.124 108.800 -0.101 0.000 3.284 216 G HA2 0.331 4.291 3.960 0.000 0.000 0.236 216 G HA3 0.331 4.291 3.960 0.000 0.000 0.236 216 G C 0.447 175.391 174.900 0.073 0.000 1.158 216 G CA 0.619 45.711 45.100 -0.012 0.000 0.774 216 G HN 0.469 nan 8.290 nan 0.000 0.545 217 S N -0.106 115.672 115.700 0.130 0.000 2.489 217 S HA 0.240 4.710 4.470 0.000 0.000 0.277 217 S C 1.063 175.779 174.600 0.193 0.000 1.230 217 S CA -0.389 57.926 58.200 0.193 0.000 1.053 217 S CB 1.786 65.160 63.200 0.289 0.000 0.955 217 S HN 0.421 nan 8.310 nan 0.000 0.488 218 E N 3.296 123.599 120.200 0.171 0.000 2.051 218 E HA -0.095 4.255 4.350 0.000 0.000 0.189 218 E C 2.000 178.646 176.600 0.076 0.000 0.979 218 E CA 1.312 57.792 56.400 0.132 0.000 0.803 218 E CB -0.162 29.652 29.700 0.190 0.000 0.761 218 E HN 0.847 nan 8.360 nan 0.000 0.451 219 S N -0.246 115.575 115.700 0.203 0.000 2.382 219 S HA -0.239 4.231 4.470 0.000 0.000 0.228 219 S C 2.027 176.712 174.600 0.142 0.000 1.027 219 S CA 1.078 59.436 58.200 0.263 0.000 0.991 219 S CB -0.754 62.646 63.200 0.333 0.000 0.823 219 S HN 0.459 nan 8.310 nan 0.000 0.469 220 Y N 2.670 122.987 120.300 0.028 0.000 2.224 220 Y HA -0.045 4.505 4.550 0.000 0.000 0.289 220 Y C 2.588 178.428 175.900 -0.100 0.000 1.146 220 Y CA 1.631 59.697 58.100 -0.056 0.000 1.182 220 Y CB -0.237 38.179 38.460 -0.073 0.000 0.983 220 Y HN 0.176 nan 8.280 nan 0.000 0.524 221 R N -1.310 119.169 120.500 -0.036 0.000 2.092 221 R HA -0.148 4.192 4.340 0.000 0.000 0.231 221 R C 2.040 178.069 176.300 -0.452 0.000 1.119 221 R CA 1.336 57.319 56.100 -0.195 0.000 0.970 221 R CB -0.467 29.767 30.300 -0.112 0.000 0.864 221 R HN 0.445 nan 8.270 nan 0.000 0.440 222 H N 0.143 118.940 119.070 -0.455 0.000 2.421 222 H HA -0.093 4.464 4.556 0.000 0.000 0.298 222 H C 2.044 176.737 175.328 -1.059 0.000 1.087 222 H CA 1.166 56.675 56.048 -0.898 0.000 1.330 222 H CB -0.084 28.709 29.762 -1.615 0.000 1.388 222 H HN 0.148 nan 8.280 nan 0.000 0.526 223 M N 0.477 119.660 119.600 -0.695 0.000 2.099 223 M HA -0.134 4.346 4.480 0.000 0.000 0.262 223 M C 2.269 178.426 176.300 -0.239 0.000 1.067 223 M CA 1.186 56.298 55.300 -0.314 0.000 1.124 223 M CB -0.961 31.544 32.600 -0.158 0.000 1.353 223 M HN 0.216 nan 8.290 nan 0.000 0.410 224 C N 0.147 119.223 119.300 -0.373 0.000 2.425 224 C HA -0.101 4.359 4.460 0.000 0.000 0.277 224 C C 2.898 177.706 174.990 -0.304 0.000 1.280 224 C CA 1.140 60.009 59.018 -0.248 0.000 1.744 224 C CB -1.232 26.441 27.740 -0.112 0.000 1.989 224 C HN 0.602 nan 8.230 nan 0.000 0.491 225 R N -0.742 119.425 120.500 -0.555 0.000 2.115 225 R HA -0.138 4.202 4.340 0.000 0.000 0.226 225 R C 2.216 178.272 176.300 -0.405 0.000 1.100 225 R CA 1.403 56.942 56.100 -0.936 0.000 0.980 225 R CB -0.476 29.300 30.300 -0.874 0.000 0.875 225 R HN 0.632 nan 8.270 nan 0.000 0.445 226 Y N 1.260 121.422 120.300 -0.230 0.000 2.163 226 Y HA -0.160 4.390 4.550 0.000 0.000 0.288 226 Y C 2.217 178.140 175.900 0.037 0.000 1.136 226 Y CA 1.560 59.689 58.100 0.049 0.000 1.147 226 Y CB 0.063 38.669 38.460 0.243 0.000 0.987 226 Y HN 0.073 nan 8.280 nan 0.000 0.509 227 Q N -0.461 119.368 119.800 0.048 0.000 2.224 227 Q HA -0.118 4.222 4.340 0.000 0.000 0.203 227 Q C 2.343 178.426 176.000 0.140 0.000 0.970 227 Q CA 1.428 57.286 55.803 0.091 0.000 0.865 227 Q CB -0.221 28.508 28.738 -0.014 0.000 0.922 227 Q HN 0.446 nan 8.270 nan 0.000 0.445 228 S N -0.359 115.291 115.700 -0.083 0.000 2.348 228 S HA -0.012 4.458 4.470 0.000 0.000 0.219 228 S C 1.718 176.186 174.600 -0.220 0.000 1.033 228 S CA 1.223 59.437 58.200 0.023 0.000 0.974 228 S CB -0.032 63.256 63.200 0.147 0.000 0.868 228 S HN 0.562 nan 8.310 nan 0.000 0.459 229 G N -1.327 106.797 108.800 -1.126 0.000 3.228 229 G HA2 0.361 4.321 3.960 0.000 0.000 0.245 229 G HA3 0.361 4.321 3.960 0.000 0.000 0.245 229 G C 0.502 174.124 174.900 -2.131 0.000 1.051 229 G CA -0.141 43.705 45.100 -2.090 0.000 0.809 229 G HN 0.429 nan 8.290 nan 0.000 0.531 230 F N -0.498 118.632 119.950 -1.367 0.000 2.784 230 F HA 0.221 4.748 4.527 0.000 0.000 0.316 230 F C 1.936 176.873 175.800 -1.438 0.000 1.026 230 F CA -1.180 55.884 58.000 -1.559 0.000 1.188 230 F CB -0.501 37.743 39.000 -1.260 0.000 0.999 230 F HN 0.128 nan 8.300 nan 0.000 0.605 231 F N 1.575 120.794 119.950 -1.218 0.000 2.120 231 F HA -0.214 4.313 4.527 0.000 0.000 0.300 231 F C 2.038 177.700 175.800 -0.231 0.000 1.095 231 F CA 1.227 58.879 58.000 -0.580 0.000 1.249 231 F CB -1.419 37.420 39.000 -0.268 0.000 0.995 231 F HN 0.189 nan 8.300 nan 0.000 0.480 232 W N 1.501 121.837 121.300 -1.608 0.000 2.848 232 W HA 0.119 4.779 4.660 0.000 0.000 0.241 232 W C 0.570 176.860 176.519 -0.382 0.000 1.289 232 W CA 0.325 57.010 57.345 -1.100 0.000 1.396 232 W CB -1.210 27.615 29.460 -1.057 0.000 1.138 232 W HN 0.213 nan 8.180 nan 0.000 0.677 233 R N -0.085 120.099 120.500 -0.526 0.000 2.508 233 R HA 0.090 4.431 4.340 0.000 0.000 0.300 233 R C -0.150 176.119 176.300 -0.051 0.000 0.970 233 R CA -0.442 55.499 56.100 -0.266 0.000 1.102 233 R CB -0.327 29.677 30.300 -0.492 0.000 1.246 233 R HN 0.082 nan 8.270 nan 0.000 0.539 234 H N 1.723 120.773 119.070 -0.034 0.000 2.790 234 H HA 0.002 4.558 4.556 0.000 0.000 0.358 234 H C 1.053 176.444 175.328 0.105 0.000 1.103 234 H CA 0.713 56.832 56.048 0.118 0.000 1.426 234 H CB 0.913 30.806 29.762 0.219 0.000 1.424 234 H HN 0.036 nan 8.280 nan 0.000 0.599 235 E N 3.020 123.089 120.200 -0.218 0.000 2.086 235 E HA -0.233 4.117 4.350 0.000 0.000 0.200 235 E C 1.982 178.686 176.600 0.174 0.000 1.012 235 E CA 1.596 57.982 56.400 -0.023 0.000 0.812 235 E CB -0.038 29.606 29.700 -0.093 0.000 0.743 235 E HN 0.667 nan 8.360 nan 0.000 0.453 236 L N 0.192 121.682 121.223 0.444 0.000 2.353 236 L HA -0.168 4.172 4.340 0.000 0.000 0.220 236 L C 1.866 178.946 176.870 0.350 0.000 1.133 236 L CA 0.357 55.420 54.840 0.371 0.000 0.798 236 L CB -0.089 42.209 42.059 0.397 0.000 0.922 236 L HN 0.129 nan 8.230 nan 0.000 0.445 237 L N -1.204 120.228 121.223 0.349 0.000 2.585 237 L HA 0.038 4.378 4.340 0.000 0.000 0.226 237 L C 2.156 179.146 176.870 0.200 0.000 1.113 237 L CA 0.720 55.791 54.840 0.385 0.000 0.876 237 L CB -0.242 42.026 42.059 0.349 0.000 1.072 237 L HN 0.102 nan 8.230 nan 0.000 0.468 238 E N 0.503 120.758 120.200 0.092 0.000 2.097 238 E HA -0.303 4.047 4.350 0.000 0.000 0.196 238 E C 1.698 178.259 176.600 -0.064 0.000 1.000 238 E CA 1.763 58.177 56.400 0.024 0.000 0.804 238 E CB -0.016 29.689 29.700 0.010 0.000 0.740 238 E HN 0.675 nan 8.360 nan 0.000 0.454 239 E N -0.248 119.812 120.200 -0.234 0.000 2.478 239 E HA -0.110 4.240 4.350 0.000 0.000 0.198 239 E C -0.181 176.199 176.600 -0.367 0.000 1.046 239 E CA 0.353 56.545 56.400 -0.347 0.000 0.870 239 E CB -0.026 29.386 29.700 -0.480 0.000 0.818 239 E HN 0.200 nan 8.360 nan 0.000 0.527 240 Y N 0.415 120.750 120.300 0.058 0.000 2.453 240 Y HA 0.270 4.820 4.550 0.000 0.000 0.326 240 Y C 0.892 176.796 175.900 0.007 0.000 1.186 240 Y CA -1.209 56.921 58.100 0.051 0.000 1.200 240 Y CB 1.111 39.614 38.460 0.071 0.000 1.247 240 Y HN -0.156 nan 8.280 nan 0.000 0.482 241 D N 0.057 120.546 120.400 0.148 0.000 2.423 241 D HA 0.065 4.705 4.640 0.000 0.000 0.212 241 D C -0.795 175.279 176.300 -0.376 0.000 1.060 241 D CA 0.644 54.528 54.000 -0.193 0.000 0.872 241 D CB 0.422 41.000 40.800 -0.370 0.000 1.012 241 D HN 0.453 nan 8.370 nan 0.000 0.503 242 W N 0.558 121.884 121.300 0.044 0.000 2.950 242 W HA 0.445 5.105 4.660 0.000 0.000 0.340 242 W C -0.611 175.914 176.519 0.010 0.000 1.139 242 W CA -1.174 56.172 57.345 0.001 0.000 1.188 242 W CB 0.748 30.139 29.460 -0.114 0.000 1.426 242 W HN -0.218 nan 8.180 nan 0.000 0.531 243 Y N -0.730 119.754 120.300 0.307 0.000 2.588 243 Y HA 0.725 5.275 4.550 0.000 0.000 0.343 243 Y C -1.644 174.465 175.900 0.349 0.000 1.065 243 Y CA -2.347 55.888 58.100 0.226 0.000 1.038 243 Y CB 1.574 40.212 38.460 0.296 0.000 1.297 243 Y HN 0.508 nan 8.280 nan 0.000 0.467 244 W N 5.308 126.618 121.300 0.018 0.000 2.521 244 W HA 0.501 5.162 4.660 0.000 0.000 0.310 244 W C -1.170 175.267 176.519 -0.138 0.000 1.000 244 W CA -1.676 55.523 57.345 -0.242 0.000 1.353 244 W CB 1.582 30.838 29.460 -0.340 0.000 1.276 244 W HN 0.930 nan 8.180 nan 0.000 0.417 245 R N 4.254 124.922 120.500 0.279 0.000 2.401 245 R HA 0.459 4.799 4.340 0.000 0.000 0.299 245 R C -1.435 174.945 176.300 0.134 0.000 1.064 245 R CA 0.195 56.414 56.100 0.197 0.000 1.000 245 R CB 0.769 31.164 30.300 0.158 0.000 0.973 245 R HN 0.197 nan 8.270 nan 0.000 0.438 246 V N 4.798 124.774 119.914 0.104 0.000 2.531 246 V HA 0.302 4.422 4.120 0.000 0.000 0.301 246 V C -0.421 175.824 176.094 0.253 0.000 1.034 246 V CA -0.855 61.526 62.300 0.136 0.000 0.865 246 V CB 1.696 33.532 31.823 0.022 0.000 0.995 246 V HN 0.817 nan 8.190 nan 0.000 0.424 247 E N 5.334 125.704 120.200 0.283 0.000 2.232 247 E HA 0.512 4.863 4.350 0.000 0.000 0.265 247 E C -2.542 174.211 176.600 0.256 0.000 1.001 247 E CA -1.981 54.589 56.400 0.284 0.000 0.870 247 E CB 1.978 31.884 29.700 0.343 0.000 1.175 247 E HN 0.381 nan 8.360 nan 0.000 0.407 248 P HA 0.067 nan 4.420 nan 0.000 0.274 248 P C -0.433 176.911 177.300 0.073 0.000 1.237 248 P CA 0.007 63.206 63.100 0.166 0.000 0.793 248 P CB 0.501 32.304 31.700 0.173 0.000 0.977 249 D N -1.299 119.134 120.400 0.054 0.000 2.835 249 D HA -0.159 4.481 4.640 0.000 0.000 0.230 249 D C 0.022 176.269 176.300 -0.089 0.000 1.130 249 D CA 0.891 54.887 54.000 -0.006 0.000 0.738 249 D CB -1.148 39.628 40.800 -0.040 0.000 1.090 249 D HN 0.236 nan 8.370 nan 0.000 0.433 250 I N 0.385 120.928 120.570 -0.045 0.000 2.793 250 I HA 0.333 4.504 4.170 0.000 0.000 0.313 250 I C 0.520 176.431 176.117 -0.344 0.000 0.998 250 I CA -0.096 61.118 61.300 -0.143 0.000 1.140 250 I CB 1.277 39.332 38.000 0.092 0.000 1.327 250 I HN -0.181 nan 8.210 nan 0.000 0.491 251 K N 4.680 124.716 120.400 -0.608 0.000 2.426 251 K HA 0.630 4.950 4.320 0.000 0.000 0.251 251 K C -1.601 174.525 176.600 -0.790 0.000 0.941 251 K CA -0.710 54.800 56.287 -1.294 0.000 0.808 251 K CB 2.262 34.000 32.500 -1.269 0.000 1.265 251 K HN 0.364 nan 8.250 nan 0.000 0.432 252 L N 3.438 124.283 121.223 -0.630 0.000 2.316 252 L HA 0.316 4.656 4.340 0.000 0.000 0.280 252 L C -0.108 176.751 176.870 -0.018 0.000 1.006 252 L CA -0.599 54.196 54.840 -0.076 0.000 0.836 252 L CB 0.752 42.901 42.059 0.150 0.000 1.221 252 L HN 0.716 nan 8.230 nan 0.000 0.418 253 Y N 1.042 121.391 120.300 0.082 0.000 2.439 253 Y HA -0.012 4.539 4.550 0.000 0.000 0.292 253 Y C 1.018 176.943 175.900 0.042 0.000 1.130 253 Y CA -0.189 57.955 58.100 0.072 0.000 1.254 253 Y CB 0.092 38.587 38.460 0.057 0.000 1.000 253 Y HN 0.456 nan 8.280 nan 0.000 0.554 254 c N -0.720 117.993 118.600 0.190 0.000 2.971 254 c HA 0.373 4.944 4.570 0.000 0.000 0.310 254 c C -0.366 173.776 174.090 0.086 0.000 1.285 254 c CA -1.721 54.658 56.329 0.084 0.000 1.593 254 c CB 1.635 44.161 42.510 0.027 0.000 2.076 254 c HN 0.114 nan 8.230 nan 0.000 0.472 255 D N 0.692 121.127 120.400 0.058 0.000 2.362 255 D HA 0.412 5.052 4.640 0.000 0.000 0.242 255 D C -0.547 175.792 176.300 0.065 0.000 1.132 255 D CA 0.468 54.507 54.000 0.064 0.000 0.907 255 D CB 0.773 41.605 40.800 0.054 0.000 1.195 255 D HN 0.400 nan 8.370 nan 0.000 0.429 256 I N 2.064 122.674 120.570 0.067 0.000 2.411 256 I HA 0.116 4.286 4.170 0.000 0.000 0.284 256 I C 0.582 176.766 176.117 0.112 0.000 1.012 256 I CA -0.504 60.803 61.300 0.013 0.000 1.119 256 I CB 1.042 38.990 38.000 -0.086 0.000 1.261 256 I HN 0.056 nan 8.210 nan 0.000 0.448 257 N N 6.140 124.954 118.700 0.191 0.000 2.295 257 N HA 0.105 4.846 4.740 0.000 0.000 0.221 257 N C -0.966 174.837 175.510 0.487 0.000 1.129 257 N CA 0.148 53.403 53.050 0.340 0.000 0.836 257 N CB 0.341 38.972 38.487 0.240 0.000 1.040 257 N HN 0.558 nan 8.380 nan 0.000 0.494 258 Y N -2.450 117.921 120.300 0.118 0.000 2.597 258 Y HA 0.438 4.988 4.550 0.000 0.000 0.340 258 Y C -0.789 174.596 175.900 -0.857 0.000 1.097 258 Y CA -1.710 56.211 58.100 -0.298 0.000 1.037 258 Y CB 0.537 38.895 38.460 -0.169 0.000 1.305 258 Y HN -0.272 nan 8.280 nan 0.000 0.463 259 D N 1.446 121.153 120.400 -1.154 0.000 2.336 259 D HA 0.155 4.795 4.640 0.000 0.000 0.249 259 D C 0.758 176.819 176.300 -0.399 0.000 1.213 259 D CA 0.157 53.604 54.000 -0.922 0.000 0.870 259 D CB 1.795 42.256 40.800 -0.564 0.000 1.076 259 D HN 0.549 nan 8.370 nan 0.000 0.483 260 V N 4.674 124.241 119.914 -0.577 0.000 2.427 260 V HA -0.223 3.897 4.120 0.000 0.000 0.248 260 V C 1.927 177.777 176.094 -0.406 0.000 1.051 260 V CA 1.191 63.172 62.300 -0.532 0.000 1.048 260 V CB -0.674 30.562 31.823 -0.979 0.000 0.666 260 V HN 0.500 nan 8.190 nan 0.000 0.456 261 F N 0.836 120.508 119.950 -0.464 0.000 2.102 261 F HA -0.146 4.381 4.527 0.000 0.000 0.298 261 F C 2.431 177.855 175.800 -0.626 0.000 1.105 261 F CA 1.948 59.525 58.000 -0.704 0.000 1.239 261 F CB -0.765 37.712 39.000 -0.871 0.000 0.991 261 F HN 0.035 nan 8.300 nan 0.000 0.474 262 K N -0.782 119.536 120.400 -0.137 0.000 2.063 262 K HA -0.266 4.054 4.320 0.000 0.000 0.208 262 K C 2.153 178.680 176.600 -0.121 0.000 1.048 262 K CA 1.850 58.077 56.287 -0.101 0.000 0.928 262 K CB -0.579 31.918 32.500 -0.004 0.000 0.713 262 K HN 0.355 nan 8.250 nan 0.000 0.442 263 W N 0.948 122.133 121.300 -0.192 0.000 2.358 263 W HA -0.220 4.440 4.660 0.000 0.000 0.303 263 W C 1.770 178.138 176.519 -0.251 0.000 1.208 263 W CA 1.405 58.652 57.345 -0.164 0.000 1.274 263 W CB -0.029 29.422 29.460 -0.015 0.000 1.138 263 W HN 0.034 nan 8.180 nan 0.000 0.515 264 M N 0.261 119.762 119.600 -0.166 0.000 2.080 264 M HA -0.270 4.210 4.480 0.000 0.000 0.260 264 M C 2.207 178.229 176.300 -0.464 0.000 1.068 264 M CA 2.142 57.228 55.300 -0.357 0.000 1.109 264 M CB -1.829 30.508 32.600 -0.438 0.000 1.342 264 M HN 0.302 nan 8.290 nan 0.000 0.405 265 Q N 0.279 119.776 119.800 -0.504 0.000 2.050 265 Q HA -0.195 4.145 4.340 0.000 0.000 0.202 265 Q C 1.700 177.576 176.000 -0.208 0.000 0.980 265 Q CA 1.437 57.192 55.803 -0.081 0.000 0.840 265 Q CB 0.088 28.815 28.738 -0.019 0.000 0.898 265 Q HN 0.383 nan 8.270 nan 0.000 0.424 266 E N 0.328 120.331 120.200 -0.328 0.000 2.204 266 E HA -0.077 4.273 4.350 0.000 0.000 0.194 266 E C 1.122 177.411 176.600 -0.520 0.000 0.989 266 E CA 0.628 56.818 56.400 -0.350 0.000 0.824 266 E CB -0.085 29.433 29.700 -0.304 0.000 0.756 266 E HN 0.443 nan 8.360 nan 0.000 0.477 267 N N 0.999 119.232 118.700 -0.778 0.000 2.270 267 N HA -0.018 4.722 4.740 0.000 0.000 0.198 267 N C -0.598 174.457 175.510 -0.759 0.000 1.117 267 N CA 0.046 52.578 53.050 -0.864 0.000 0.845 267 N CB 0.532 38.142 38.487 -1.461 0.000 0.980 267 N HN 0.177 nan 8.380 nan 0.000 0.486 268 E N 0.877 120.552 120.200 -0.876 0.000 2.228 268 E HA -0.184 4.166 4.350 0.000 0.000 0.213 268 E C -0.665 175.479 176.600 -0.759 0.000 1.282 268 E CA 0.786 56.302 56.400 -1.473 0.000 0.707 268 E CB -0.686 28.216 29.700 -1.330 0.000 1.150 268 E HN 0.214 nan 8.360 nan 0.000 0.362 269 K N 0.084 120.288 120.400 -0.327 0.000 2.123 269 K HA 0.373 4.693 4.320 0.000 0.000 0.259 269 K C 0.876 177.674 176.600 0.331 0.000 0.960 269 K CA -0.505 55.774 56.287 -0.013 0.000 0.872 269 K CB 2.092 34.543 32.500 -0.082 0.000 1.079 269 K HN -0.069 nan 8.250 nan 0.000 0.440 270 V N 0.820 120.895 119.914 0.267 0.000 3.048 270 V HA 0.068 4.188 4.120 0.000 0.000 0.241 270 V C -0.313 175.877 176.094 0.161 0.000 1.129 270 V CA 0.449 62.872 62.300 0.205 0.000 1.128 270 V CB 0.040 31.903 31.823 0.067 0.000 0.849 270 V HN 0.660 nan 8.190 nan 0.000 0.475 271 Y N 0.563 120.875 120.300 0.020 0.000 2.329 271 Y HA 0.708 5.258 4.550 0.000 0.000 0.328 271 Y C 0.041 175.972 175.900 0.052 0.000 0.992 271 Y CA -0.725 57.367 58.100 -0.012 0.000 1.151 271 Y CB 1.448 39.848 38.460 -0.100 0.000 1.150 271 Y HN 0.078 nan 8.280 nan 0.000 0.450 272 G N 5.611 114.283 108.800 -0.214 0.000 2.461 272 G HA2 0.572 4.532 3.960 0.000 0.000 0.323 272 G HA3 0.572 4.532 3.960 0.000 0.000 0.323 272 G C -1.703 173.195 174.900 -0.004 0.000 1.229 272 G CA -0.591 44.497 45.100 -0.019 0.000 0.941 272 G HN 0.626 nan 8.290 nan 0.000 0.477 273 F N -0.278 119.611 119.950 -0.101 0.000 2.726 273 F HA 0.831 5.358 4.527 0.000 0.000 0.324 273 F C 0.686 176.450 175.800 -0.060 0.000 1.140 273 F CA -0.361 57.643 58.000 0.006 0.000 0.964 273 F CB 1.420 40.399 39.000 -0.035 0.000 1.399 273 F HN 0.584 nan 8.300 nan 0.000 0.491 274 T N -1.728 112.672 114.554 -0.257 0.000 3.400 274 T HA 0.354 4.704 4.350 0.000 0.000 0.228 274 T C 0.109 174.944 174.700 0.226 0.000 0.992 274 T CA 0.440 62.371 62.100 -0.283 0.000 1.222 274 T CB -0.393 68.046 68.868 -0.715 0.000 1.236 274 T HN 0.482 nan 8.240 nan 0.000 0.357 275 V N 3.699 123.842 119.914 0.383 0.000 2.649 275 V HA 0.635 4.755 4.120 0.000 0.000 0.292 275 V C 0.296 176.673 176.094 0.472 0.000 1.055 275 V CA -0.218 62.360 62.300 0.463 0.000 1.023 275 V CB 1.033 33.253 31.823 0.663 0.000 0.992 275 V HN 0.943 nan 8.190 nan 0.000 0.480 276 S N 4.769 120.580 115.700 0.186 0.000 2.570 276 S HA 0.914 5.384 4.470 0.000 0.000 0.286 276 S C -1.047 173.358 174.600 -0.326 0.000 1.099 276 S CA -0.744 57.434 58.200 -0.038 0.000 0.913 276 S CB 2.111 65.307 63.200 -0.007 0.000 1.085 276 S HN 0.528 nan 8.310 nan 0.000 0.480 277 I N 0.149 120.331 120.570 -0.646 0.000 3.066 277 I HA 0.362 4.532 4.170 0.000 0.000 0.307 277 I C -1.430 174.119 176.117 -0.948 0.000 1.366 277 I CA -1.074 59.779 61.300 -0.746 0.000 0.972 277 I CB 1.856 39.432 38.000 -0.706 0.000 1.307 277 I HN 0.671 nan 8.210 nan 0.000 0.470 278 H N 1.175 119.732 119.070 -0.855 0.000 2.548 278 H HA 0.378 4.934 4.556 0.000 0.000 0.331 278 H C -0.444 174.601 175.328 -0.471 0.000 1.093 278 H CA -0.244 55.378 56.048 -0.710 0.000 1.367 278 H CB 0.995 30.228 29.762 -0.881 0.000 1.455 278 H HN 0.403 nan 8.280 nan 0.000 0.519 279 E N 1.738 121.884 120.200 -0.090 0.000 2.373 279 E HA 0.086 4.436 4.350 0.000 0.000 0.263 279 E C -1.095 175.454 176.600 -0.085 0.000 1.073 279 E CA -0.482 55.883 56.400 -0.060 0.000 0.894 279 E CB 0.391 30.016 29.700 -0.126 0.000 1.008 279 E HN 0.399 nan 8.360 nan 0.000 0.420 280 Y N 2.640 123.015 120.300 0.126 0.000 2.531 280 Y HA 0.072 4.622 4.550 0.000 0.000 0.347 280 Y C 1.535 177.447 175.900 0.020 0.000 1.024 280 Y CA 0.047 58.207 58.100 0.100 0.000 1.306 280 Y CB 0.702 39.219 38.460 0.095 0.000 1.149 280 Y HN 0.700 nan 8.280 nan 0.000 0.527 281 E N 1.965 122.254 120.200 0.147 0.000 2.160 281 E HA -0.188 4.162 4.350 0.000 0.000 0.195 281 E C 2.039 178.679 176.600 0.066 0.000 0.991 281 E CA 1.106 57.554 56.400 0.080 0.000 0.810 281 E CB 0.216 29.947 29.700 0.051 0.000 0.742 281 E HN 0.627 nan 8.360 nan 0.000 0.466 282 V N 1.296 121.228 119.914 0.030 0.000 2.828 282 V HA -0.206 3.914 4.120 0.000 0.000 0.260 282 V C 2.245 178.222 176.094 -0.195 0.000 1.101 282 V CA 2.347 64.612 62.300 -0.058 0.000 1.123 282 V CB -0.529 31.244 31.823 -0.083 0.000 0.704 282 V HN 0.479 nan 8.190 nan 0.000 0.493 283 T N -1.454 112.990 114.554 -0.183 0.000 3.067 283 T HA 0.107 4.457 4.350 0.000 0.000 0.257 283 T C 0.998 175.809 174.700 0.185 0.000 1.105 283 T CA 0.936 62.956 62.100 -0.134 0.000 1.104 283 T CB -0.266 68.596 68.868 -0.010 0.000 0.925 283 T HN 0.731 nan 8.240 nan 0.000 0.498 284 I N -2.483 118.205 120.570 0.197 0.000 2.913 284 I HA 0.460 4.630 4.170 0.000 0.000 0.334 284 I C -2.435 173.831 176.117 0.248 0.000 1.449 284 I CA -2.348 59.126 61.300 0.289 0.000 0.867 284 I CB 1.100 39.138 38.000 0.062 0.000 1.918 284 I HN -0.222 nan 8.210 nan 0.000 0.556 285 P HA -0.173 nan 4.420 nan 0.000 0.216 285 P C 1.400 178.836 177.300 0.227 0.000 1.150 285 P CA 2.118 65.338 63.100 0.200 0.000 0.843 285 P CB -0.055 31.746 31.700 0.168 0.000 0.787 286 T N -5.191 109.555 114.554 0.319 0.000 3.085 286 T HA 0.183 4.533 4.350 0.000 0.000 0.264 286 T C 1.349 176.173 174.700 0.207 0.000 1.019 286 T CA -0.312 61.960 62.100 0.286 0.000 0.910 286 T CB -0.736 68.318 68.868 0.311 0.000 1.059 286 T HN -0.138 nan 8.240 nan 0.000 0.542 287 L N 0.571 121.796 121.223 0.004 0.000 2.046 287 L HA 0.156 4.496 4.340 0.000 0.000 0.208 287 L C 2.143 178.859 176.870 -0.256 0.000 1.077 287 L CA 1.668 56.163 54.840 -0.576 0.000 0.747 287 L CB -0.893 40.588 42.059 -0.963 0.000 0.896 287 L HN 0.560 nan 8.230 nan 0.000 0.432 288 W N -0.346 120.808 121.300 -0.243 0.000 2.381 288 W HA -0.193 4.467 4.660 0.000 0.000 0.301 288 W C 2.308 178.771 176.519 -0.094 0.000 1.205 288 W CA 1.222 58.441 57.345 -0.210 0.000 1.285 288 W CB -0.014 29.381 29.460 -0.108 0.000 1.133 288 W HN 0.288 nan 8.180 nan 0.000 0.521 289 Q N 0.124 119.960 119.800 0.060 0.000 2.084 289 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 289 Q C 2.086 178.048 176.000 -0.063 0.000 0.978 289 Q CA 2.344 58.145 55.803 -0.003 0.000 0.844 289 Q CB -0.842 27.953 28.738 0.094 0.000 0.898 289 Q HN 0.169 nan 8.270 nan 0.000 0.426 290 T N 0.355 114.891 114.554 -0.030 0.000 2.720 290 T HA -0.097 4.253 4.350 0.000 0.000 0.268 290 T C 2.029 176.714 174.700 -0.026 0.000 1.037 290 T CA 1.560 63.658 62.100 -0.004 0.000 1.144 290 T CB -0.135 68.741 68.868 0.013 0.000 0.864 290 T HN 0.222 nan 8.240 nan 0.000 0.444 291 S N 0.979 116.591 115.700 -0.146 0.000 2.368 291 S HA 0.023 4.494 4.470 0.000 0.000 0.224 291 S C 2.095 176.588 174.600 -0.179 0.000 1.029 291 S CA 0.839 58.979 58.200 -0.101 0.000 0.988 291 S CB -0.231 62.774 63.200 -0.325 0.000 0.838 291 S HN 0.301 nan 8.310 nan 0.000 0.462 292 M N 1.588 120.934 119.600 -0.424 0.000 2.229 292 M HA -0.032 4.448 4.480 0.000 0.000 0.264 292 M C 1.325 177.548 176.300 -0.129 0.000 1.063 292 M CA 1.128 56.211 55.300 -0.363 0.000 1.114 292 M CB -1.381 30.948 32.600 -0.451 0.000 1.387 292 M HN 0.154 nan 8.290 nan 0.000 0.420 293 D N -0.188 120.177 120.400 -0.057 0.000 2.144 293 D HA -0.132 4.508 4.640 0.000 0.000 0.200 293 D C 1.783 178.113 176.300 0.050 0.000 0.978 293 D CA 0.881 54.882 54.000 0.001 0.000 0.833 293 D CB -0.389 40.429 40.800 0.030 0.000 0.961 293 D HN 0.286 nan 8.370 nan 0.000 0.470 294 F N 1.514 121.454 119.950 -0.017 0.000 2.126 294 F HA -0.187 4.340 4.527 0.000 0.000 0.299 294 F C 2.010 177.835 175.800 0.041 0.000 1.096 294 F CA 1.075 59.106 58.000 0.051 0.000 1.255 294 F CB -0.078 39.021 39.000 0.165 0.000 0.997 294 F HN -0.144 nan 8.300 nan 0.000 0.479 295 I N 0.491 121.057 120.570 -0.006 0.000 2.394 295 I HA -0.238 3.932 4.170 0.000 0.000 0.251 295 I C 2.360 178.385 176.117 -0.154 0.000 1.136 295 I CA 1.241 62.481 61.300 -0.099 0.000 1.425 295 I CB -1.335 36.648 38.000 -0.027 0.000 1.079 295 I HN 0.232 nan 8.210 nan 0.000 0.425 296 K N 0.865 121.194 120.400 -0.118 0.000 2.057 296 K HA -0.161 4.160 4.320 0.000 0.000 0.207 296 K C 1.879 178.395 176.600 -0.140 0.000 1.049 296 K CA 1.099 57.323 56.287 -0.105 0.000 0.931 296 K CB 0.208 32.666 32.500 -0.069 0.000 0.714 296 K HN 0.059 nan 8.250 nan 0.000 0.440 297 K N 0.343 120.637 120.400 -0.177 0.000 2.365 297 K HA 0.040 4.360 4.320 0.000 0.000 0.197 297 K C 0.246 176.664 176.600 -0.302 0.000 1.042 297 K CA 0.561 56.730 56.287 -0.197 0.000 0.987 297 K CB 0.250 32.659 32.500 -0.151 0.000 0.779 297 K HN 0.170 nan 8.250 nan 0.000 0.484 298 N N 1.267 119.706 118.700 -0.434 0.000 2.679 298 N HA 0.105 4.845 4.740 0.000 0.000 0.302 298 N C -2.192 173.052 175.510 -0.443 0.000 1.941 298 N CA -0.931 51.780 53.050 -0.564 0.000 0.875 298 N CB 1.439 39.411 38.487 -0.859 0.000 1.278 298 N HN -0.046 nan 8.380 nan 0.000 0.490 299 P HA -0.189 nan 4.420 nan 0.000 0.220 299 P C 1.173 178.370 177.300 -0.173 0.000 1.144 299 P CA 1.334 64.326 63.100 -0.181 0.000 0.800 299 P CB 0.385 32.002 31.700 -0.138 0.000 0.772 300 E N -0.630 119.398 120.200 -0.288 0.000 2.338 300 E HA -0.182 4.168 4.350 0.000 0.000 0.197 300 E C 1.231 177.749 176.600 -0.137 0.000 1.007 300 E CA 1.040 57.295 56.400 -0.241 0.000 0.849 300 E CB -1.034 28.471 29.700 -0.324 0.000 0.774 300 E HN 0.282 nan 8.360 nan 0.000 0.506 301 Y N 0.616 120.831 120.300 -0.142 0.000 2.544 301 Y HA 0.199 4.749 4.550 0.000 0.000 0.286 301 Y C 1.036 176.945 175.900 0.015 0.000 1.141 301 Y CA -0.724 57.271 58.100 -0.175 0.000 1.299 301 Y CB -0.136 38.088 38.460 -0.393 0.000 1.030 301 Y HN 0.009 nan 8.280 nan 0.000 0.543 302 L N 1.965 123.299 121.223 0.184 0.000 2.325 302 L HA 0.152 4.492 4.340 0.000 0.000 0.284 302 L C 0.148 177.098 176.870 0.133 0.000 1.089 302 L CA -0.203 54.752 54.840 0.193 0.000 0.836 302 L CB -0.151 41.967 42.059 0.099 0.000 1.184 302 L HN 0.042 nan 8.230 nan 0.000 0.444 303 D N 3.925 124.418 120.400 0.156 0.000 2.424 303 D HA -0.046 4.594 4.640 0.000 0.000 0.244 303 D C 0.906 177.249 176.300 0.071 0.000 1.134 303 D CA -0.055 54.007 54.000 0.104 0.000 0.881 303 D CB 1.155 42.019 40.800 0.106 0.000 1.191 303 D HN 0.731 nan 8.370 nan 0.000 0.445 304 E N 3.180 123.409 120.200 0.049 0.000 2.160 304 E HA -0.246 4.105 4.350 0.000 0.000 0.195 304 E C 0.009 176.629 176.600 0.033 0.000 0.991 304 E CA 1.211 57.632 56.400 0.034 0.000 0.810 304 E CB -0.413 29.301 29.700 0.023 0.000 0.742 304 E HN 0.422 nan 8.360 nan 0.000 0.466 305 N N 1.652 120.374 118.700 0.037 0.000 2.610 305 N HA 0.059 4.799 4.740 0.000 0.000 0.309 305 N C -0.602 174.932 175.510 0.040 0.000 1.536 305 N CA -0.359 52.710 53.050 0.031 0.000 0.954 305 N CB 0.378 38.878 38.487 0.022 0.000 1.310 305 N HN 0.252 nan 8.380 nan 0.000 0.502 306 N N -0.199 118.532 118.700 0.053 0.000 2.327 306 N HA 0.062 4.802 4.740 0.000 0.000 0.257 306 N C -0.052 175.497 175.510 0.065 0.000 1.281 306 N CA -0.387 52.701 53.050 0.064 0.000 0.942 306 N CB 0.681 39.212 38.487 0.074 0.000 1.199 306 N HN 0.002 nan 8.380 nan 0.000 0.532 307 L N 0.425 121.701 121.223 0.087 0.000 3.073 307 L HA 0.209 4.549 4.340 0.000 0.000 0.242 307 L C 1.133 178.099 176.870 0.160 0.000 1.317 307 L CA -0.148 54.762 54.840 0.116 0.000 1.081 307 L CB -0.379 41.771 42.059 0.151 0.000 1.456 307 L HN 0.728 nan 8.230 nan 0.000 0.525 308 M N -0.367 119.308 119.600 0.126 0.000 2.202 308 M HA -0.177 4.303 4.480 0.000 0.000 0.262 308 M C 1.937 178.316 176.300 0.132 0.000 1.063 308 M CA 1.880 57.269 55.300 0.147 0.000 1.097 308 M CB -0.155 32.522 32.600 0.128 0.000 1.382 308 M HN 0.154 nan 8.290 nan 0.000 0.413 309 S N -0.240 115.522 115.700 0.103 0.000 2.469 309 S HA -0.088 4.383 4.470 0.000 0.000 0.238 309 S C 1.491 176.137 174.600 0.077 0.000 0.998 309 S CA 1.081 59.321 58.200 0.067 0.000 0.957 309 S CB -0.773 62.455 63.200 0.046 0.000 0.764 309 S HN 0.684 nan 8.310 nan 0.000 0.514 310 F N 1.808 121.746 119.950 -0.020 0.000 2.293 310 F HA 0.186 4.713 4.527 0.000 0.000 0.297 310 F C 1.414 177.161 175.800 -0.088 0.000 1.089 310 F CA 0.913 58.883 58.000 -0.050 0.000 1.377 310 F CB -0.160 38.837 39.000 -0.004 0.000 1.051 310 F HN 0.083 nan 8.300 nan 0.000 0.511 311 L N -1.149 119.996 121.223 -0.130 0.000 2.375 311 L HA 0.163 4.504 4.340 0.000 0.000 0.215 311 L C 0.689 177.421 176.870 -0.229 0.000 1.108 311 L CA 0.400 55.135 54.840 -0.175 0.000 0.830 311 L CB -0.290 41.848 42.059 0.133 0.000 0.959 311 L HN 0.086 nan 8.230 nan 0.000 0.457 312 S N -1.001 114.610 115.700 -0.148 0.000 2.536 312 S HA 0.337 4.807 4.470 0.000 0.000 0.271 312 S C -0.053 174.491 174.600 -0.093 0.000 1.134 312 S CA -0.689 57.416 58.200 -0.159 0.000 0.897 312 S CB 1.315 64.494 63.200 -0.034 0.000 1.094 312 S HN 0.192 nan 8.310 nan 0.000 0.473 313 N N 1.190 119.827 118.700 -0.105 0.000 2.325 313 N HA 0.082 4.822 4.740 0.000 0.000 0.182 313 N C -0.533 174.960 175.510 -0.030 0.000 1.088 313 N CA 0.310 53.321 53.050 -0.065 0.000 0.879 313 N CB 0.277 38.717 38.487 -0.078 0.000 0.983 313 N HN 0.659 nan 8.380 nan 0.000 0.471 314 D N -0.648 119.741 120.400 -0.019 0.000 2.788 314 D HA 0.125 4.765 4.640 0.000 0.000 0.289 314 D C -0.517 175.812 176.300 0.048 0.000 1.340 314 D CA -0.690 53.317 54.000 0.012 0.000 0.831 314 D CB -0.456 40.349 40.800 0.008 0.000 1.103 314 D HN -0.139 nan 8.370 nan 0.000 0.476 315 N N 0.507 119.241 118.700 0.057 0.000 2.735 315 N HA -0.177 4.563 4.740 0.000 0.000 0.248 315 N C 1.118 176.714 175.510 0.143 0.000 1.083 315 N CA 1.292 54.394 53.050 0.086 0.000 0.703 315 N CB -1.267 37.257 38.487 0.061 0.000 1.005 315 N HN 0.735 nan 8.380 nan 0.000 0.550 316 G N -0.938 108.000 108.800 0.230 0.000 2.232 316 G HA2 -0.350 3.611 3.960 0.000 0.000 0.226 316 G HA3 -0.350 3.611 3.960 0.000 0.000 0.226 316 G C 0.982 176.163 174.900 0.468 0.000 0.996 316 G CA 0.692 46.041 45.100 0.415 0.000 0.626 316 G HN 0.465 nan 8.290 nan 0.000 0.509 317 K N 0.425 120.982 120.400 0.262 0.000 2.032 317 K HA 0.073 4.394 4.320 0.000 0.000 0.209 317 K C 1.445 178.208 176.600 0.273 0.000 1.048 317 K CA 1.759 58.178 56.287 0.221 0.000 0.927 317 K CB -0.185 32.381 32.500 0.110 0.000 0.712 317 K HN 0.706 nan 8.250 nan 0.000 0.441 318 T N -3.136 111.475 114.554 0.095 0.000 2.896 318 T HA 0.237 4.587 4.350 0.000 0.000 0.297 318 T C -1.299 172.990 174.700 -0.685 0.000 1.108 318 T CA -0.984 61.013 62.100 -0.172 0.000 1.004 318 T CB 1.344 70.141 68.868 -0.118 0.000 1.159 318 T HN 0.019 nan 8.240 nan 0.000 0.499 319 Y N 2.820 122.338 120.300 -1.302 0.000 2.336 319 Y HA 0.348 4.899 4.550 0.000 0.000 0.335 319 Y C 1.430 176.917 175.900 -0.688 0.000 1.046 319 Y CA -1.743 55.475 58.100 -1.470 0.000 1.198 319 Y CB 0.782 38.476 38.460 -1.277 0.000 1.182 319 Y HN 0.889 nan 8.280 nan 0.000 0.502 320 N N 5.077 123.362 118.700 -0.692 0.000 2.461 320 N HA 0.020 4.760 4.740 0.000 0.000 0.188 320 N C 0.191 175.255 175.510 -0.744 0.000 1.134 320 N CA 0.642 53.355 53.050 -0.563 0.000 0.878 320 N CB 0.181 38.431 38.487 -0.395 0.000 0.972 320 N HN 0.851 nan 8.380 nan 0.000 0.456 321 L N -1.746 118.522 121.223 -1.590 0.000 4.892 321 L HA -0.209 4.131 4.340 0.000 0.000 0.403 321 L C -0.224 176.062 176.870 -0.975 0.000 0.913 321 L CA -0.222 53.703 54.840 -1.525 0.000 1.653 321 L CB -2.673 39.016 42.059 -0.616 0.000 1.780 321 L HN 0.326 nan 8.230 nan 0.000 0.597 322 c N 1.770 119.782 118.600 -0.980 0.000 2.642 322 c HA 0.425 4.995 4.570 0.000 0.000 0.420 322 c C 0.783 174.551 174.090 -0.538 0.000 1.349 322 c CA 0.402 56.146 56.329 -0.975 0.000 1.821 322 c CB -0.597 41.020 42.510 -1.488 0.000 2.637 322 c HN 0.428 nan 8.230 nan 0.000 0.605 323 H N 0.473 119.274 119.070 -0.448 0.000 3.037 323 H HA 0.457 5.013 4.556 0.000 0.000 0.355 323 H C -1.553 173.682 175.328 -0.155 0.000 1.263 323 H CA -1.150 54.767 56.048 -0.218 0.000 1.129 323 H CB 0.303 30.055 29.762 -0.015 0.000 1.861 323 H HN 0.370 nan 8.280 nan 0.000 0.546 324 F N 0.378 120.428 119.950 0.168 0.000 2.412 324 F HA 0.128 4.655 4.527 0.000 0.000 0.348 324 F C 0.413 176.438 175.800 0.374 0.000 1.102 324 F CA -0.559 57.452 58.000 0.018 0.000 1.196 324 F CB 0.465 39.413 39.000 -0.087 0.000 1.144 324 F HN 0.436 nan 8.300 nan 0.000 0.541 325 W N 4.143 125.644 121.300 0.334 0.000 2.585 325 W HA 0.209 4.869 4.660 0.000 0.000 0.337 325 W C 1.541 178.304 176.519 0.406 0.000 1.226 325 W CA -0.916 56.632 57.345 0.339 0.000 1.463 325 W CB 0.274 29.904 29.460 0.283 0.000 1.458 325 W HN 0.653 nan 8.180 nan 0.000 0.458 326 S N 1.868 117.852 115.700 0.472 0.000 2.493 326 S HA -0.268 4.202 4.470 0.000 0.000 0.243 326 S C 1.384 176.071 174.600 0.146 0.000 0.991 326 S CA 1.493 59.907 58.200 0.358 0.000 0.957 326 S CB -0.446 62.943 63.200 0.315 0.000 0.756 326 S HN 0.682 nan 8.310 nan 0.000 0.521 327 N N 0.130 118.763 118.700 -0.112 0.000 2.272 327 N HA -0.005 4.735 4.740 0.000 0.000 0.185 327 N C -0.106 175.458 175.510 0.089 0.000 1.014 327 N CA 1.010 53.953 53.050 -0.179 0.000 0.870 327 N CB -0.090 37.934 38.487 -0.772 0.000 0.975 327 N HN 0.531 nan 8.380 nan 0.000 0.433 328 F N 1.518 121.454 119.950 -0.024 0.000 2.445 328 F HA 0.403 4.930 4.527 0.000 0.000 0.348 328 F C -1.131 174.627 175.800 -0.070 0.000 1.125 328 F CA -0.827 57.085 58.000 -0.147 0.000 0.983 328 F CB 0.983 39.665 39.000 -0.530 0.000 1.198 328 F HN -0.183 nan 8.300 nan 0.000 0.436 329 E N 6.763 126.810 120.200 -0.255 0.000 2.321 329 E HA 0.482 4.832 4.350 0.000 0.000 0.278 329 E C -1.365 174.847 176.600 -0.647 0.000 0.902 329 E CA -0.669 55.575 56.400 -0.260 0.000 0.758 329 E CB 2.899 32.614 29.700 0.025 0.000 1.213 329 E HN 0.522 nan 8.360 nan 0.000 0.426 330 I N 2.477 122.649 120.570 -0.662 0.000 2.476 330 I HA 0.635 4.805 4.170 0.000 0.000 0.281 330 I C -0.552 175.300 176.117 -0.442 0.000 1.040 330 I CA -0.303 60.572 61.300 -0.708 0.000 1.094 330 I CB 1.444 38.921 38.000 -0.873 0.000 1.219 330 I HN 0.564 nan 8.210 nan 0.000 0.450 331 A N 5.250 127.739 122.820 -0.550 0.000 2.583 331 A HA 0.559 4.879 4.320 0.000 0.000 0.289 331 A C -1.341 176.232 177.584 -0.018 0.000 1.151 331 A CA -0.722 51.186 52.037 -0.215 0.000 0.695 331 A CB 1.768 20.636 19.000 -0.220 0.000 1.290 331 A HN 0.569 nan 8.150 nan 0.000 0.419 332 N N 0.733 119.362 118.700 -0.119 0.000 2.414 332 N HA 0.235 4.976 4.740 0.000 0.000 0.256 332 N C 0.630 175.925 175.510 -0.358 0.000 1.029 332 N CA -0.219 52.550 53.050 -0.469 0.000 0.948 332 N CB 0.870 38.881 38.487 -0.792 0.000 1.102 332 N HN 0.579 nan 8.380 nan 0.000 0.496 333 L N 2.992 124.132 121.223 -0.138 0.000 2.261 333 L HA -0.176 4.164 4.340 0.000 0.000 0.216 333 L C 1.744 178.436 176.870 -0.297 0.000 1.114 333 L CA 0.785 55.588 54.840 -0.063 0.000 0.777 333 L CB -0.221 41.895 42.059 0.094 0.000 0.910 333 L HN 0.551 nan 8.230 nan 0.000 0.440 334 N N -0.095 118.378 118.700 -0.378 0.000 2.453 334 N HA -0.138 4.602 4.740 0.000 0.000 0.183 334 N C 1.784 177.040 175.510 -0.423 0.000 1.041 334 N CA 0.820 53.662 53.050 -0.347 0.000 0.900 334 N CB 0.003 38.289 38.487 -0.335 0.000 0.961 334 N HN 0.269 nan 8.380 nan 0.000 0.443 335 L N 0.112 120.969 121.223 -0.610 0.000 2.005 335 L HA -0.020 4.320 4.340 0.000 0.000 0.207 335 L C 1.862 178.309 176.870 -0.704 0.000 1.072 335 L CA 1.529 55.953 54.840 -0.693 0.000 0.744 335 L CB -0.900 40.549 42.059 -1.017 0.000 0.895 335 L HN 0.130 nan 8.230 nan 0.000 0.433 336 W N 0.039 120.888 121.300 -0.751 0.000 2.374 336 W HA -0.099 4.561 4.660 0.000 0.000 0.288 336 W C 2.292 178.038 176.519 -1.289 0.000 1.218 336 W CA 0.341 56.874 57.345 -1.353 0.000 1.245 336 W CB -0.271 27.968 29.460 -2.035 0.000 1.126 336 W HN 0.044 nan 8.180 nan 0.000 0.545 337 R N 0.927 121.047 120.500 -0.633 0.000 2.313 337 R HA 0.021 4.361 4.340 0.000 0.000 0.199 337 R C 1.167 177.302 176.300 -0.276 0.000 0.958 337 R CA 0.455 56.352 56.100 -0.339 0.000 1.047 337 R CB -0.389 29.865 30.300 -0.077 0.000 0.955 337 R HN 0.035 nan 8.270 nan 0.000 0.481 338 S N 0.569 116.055 115.700 -0.358 0.000 2.593 338 S HA 0.163 4.633 4.470 0.000 0.000 0.269 338 S C -1.860 172.463 174.600 -0.461 0.000 1.334 338 S CA -1.284 56.606 58.200 -0.518 0.000 1.015 338 S CB 1.466 64.400 63.200 -0.443 0.000 0.912 338 S HN -0.226 nan 8.310 nan 0.000 0.541 339 P HA -0.026 nan 4.420 nan 0.000 0.216 339 P C 1.681 178.684 177.300 -0.495 0.000 1.153 339 P CA 1.893 64.769 63.100 -0.373 0.000 0.848 339 P CB -0.260 31.281 31.700 -0.265 0.000 0.787 340 A N -1.239 121.034 122.820 -0.913 0.000 1.892 340 A HA -0.269 4.052 4.320 0.000 0.000 0.218 340 A C 2.320 179.499 177.584 -0.674 0.000 1.188 340 A CA 1.845 52.958 52.037 -1.540 0.000 0.631 340 A CB -1.970 16.040 19.000 -1.649 0.000 0.822 340 A HN 0.175 nan 8.150 nan 0.000 0.447 341 Y N 0.228 120.297 120.300 -0.386 0.000 2.220 341 Y HA -0.097 4.453 4.550 0.000 0.000 0.291 341 Y C 2.543 178.489 175.900 0.076 0.000 1.129 341 Y CA 1.694 59.814 58.100 0.034 0.000 1.161 341 Y CB -0.247 38.268 38.460 0.092 0.000 0.997 341 Y HN 0.258 nan 8.280 nan 0.000 0.522 342 R N 0.164 120.654 120.500 -0.018 0.000 2.083 342 R HA -0.187 4.154 4.340 0.000 0.000 0.237 342 R C 2.151 178.475 176.300 0.041 0.000 1.137 342 R CA 1.982 58.132 56.100 0.082 0.000 0.951 342 R CB -0.338 30.034 30.300 0.120 0.000 0.851 342 R HN 0.460 nan 8.270 nan 0.000 0.434 343 E N -0.586 119.621 120.200 0.013 0.000 2.150 343 E HA -0.204 4.146 4.350 0.000 0.000 0.193 343 E C 1.621 178.176 176.600 -0.075 0.000 0.985 343 E CA 0.862 57.328 56.400 0.111 0.000 0.814 343 E CB -0.068 29.832 29.700 0.334 0.000 0.752 343 E HN 0.312 nan 8.360 nan 0.000 0.466 344 Y N 0.581 120.568 120.300 -0.521 0.000 2.133 344 Y HA -0.248 4.303 4.550 0.000 0.000 0.287 344 Y C 1.978 177.549 175.900 -0.548 0.000 1.134 344 Y CA 1.385 58.887 58.100 -0.997 0.000 1.133 344 Y CB -0.609 37.507 38.460 -0.574 0.000 0.987 344 Y HN 0.032 nan 8.280 nan 0.000 0.502 345 F N 1.183 120.728 119.950 -0.675 0.000 2.126 345 F HA -0.177 4.350 4.527 0.000 0.000 0.299 345 F C 2.125 177.777 175.800 -0.248 0.000 1.096 345 F CA 2.280 59.959 58.000 -0.536 0.000 1.255 345 F CB -0.806 37.917 39.000 -0.462 0.000 0.997 345 F HN 0.188 nan 8.300 nan 0.000 0.479 346 D N -0.692 119.526 120.400 -0.303 0.000 2.144 346 D HA -0.164 4.477 4.640 0.000 0.000 0.199 346 D C 2.101 178.306 176.300 -0.158 0.000 0.984 346 D CA 1.899 55.779 54.000 -0.201 0.000 0.834 346 D CB -0.235 40.592 40.800 0.045 0.000 0.955 346 D HN 0.310 nan 8.370 nan 0.000 0.465 347 T N 0.042 114.477 114.554 -0.198 0.000 2.746 347 T HA -0.079 4.272 4.350 0.000 0.000 0.267 347 T C 2.006 176.612 174.700 -0.157 0.000 1.039 347 T CA 0.707 62.732 62.100 -0.125 0.000 1.142 347 T CB -0.194 68.609 68.868 -0.108 0.000 0.866 347 T HN 0.169 nan 8.240 nan 0.000 0.444 348 L N 0.691 121.708 121.223 -0.344 0.000 2.056 348 L HA -0.094 4.247 4.340 0.000 0.000 0.207 348 L C 2.567 179.384 176.870 -0.089 0.000 1.078 348 L CA 1.322 56.047 54.840 -0.192 0.000 0.749 348 L CB -0.598 41.220 42.059 -0.401 0.000 0.901 348 L HN 0.197 nan 8.230 nan 0.000 0.433 349 D N -0.381 119.853 120.400 -0.277 0.000 2.117 349 D HA -0.200 4.441 4.640 0.000 0.000 0.197 349 D C 2.041 178.414 176.300 0.121 0.000 0.987 349 D CA 1.492 55.426 54.000 -0.110 0.000 0.829 349 D CB 0.053 40.585 40.800 -0.446 0.000 0.961 349 D HN 0.349 nan 8.370 nan 0.000 0.460 350 H N -0.785 118.258 119.070 -0.043 0.000 2.502 350 H HA 0.078 4.634 4.556 0.000 0.000 0.283 350 H C 1.861 177.173 175.328 -0.026 0.000 1.015 350 H CA 0.744 56.655 56.048 -0.228 0.000 1.298 350 H CB 0.269 29.735 29.762 -0.494 0.000 1.411 350 H HN 0.082 nan 8.280 nan 0.000 0.556 351 Q N 0.160 120.020 119.800 0.099 0.000 2.079 351 Q HA -0.076 4.264 4.340 0.000 0.000 0.200 351 Q C 1.333 177.364 176.000 0.052 0.000 0.974 351 Q CA 1.409 57.275 55.803 0.105 0.000 0.840 351 Q CB 0.164 29.008 28.738 0.177 0.000 0.898 351 Q HN 0.660 nan 8.270 nan 0.000 0.430 352 G N -1.703 107.024 108.800 -0.122 0.000 2.184 352 G HA2 -0.229 3.731 3.960 0.000 0.000 0.206 352 G HA3 -0.229 3.731 3.960 0.000 0.000 0.206 352 G C 0.854 175.285 174.900 -0.782 0.000 0.995 352 G CA 0.489 45.369 45.100 -0.367 0.000 0.651 352 G HN 0.552 nan 8.290 nan 0.000 0.511 353 G N 0.295 108.221 108.800 -1.456 0.000 2.462 353 G HA2 0.046 4.007 3.960 0.000 0.000 0.220 353 G HA3 0.046 4.007 3.960 0.000 0.000 0.220 353 G C 1.429 175.249 174.900 -1.801 0.000 1.121 353 G CA 1.522 45.097 45.100 -2.541 0.000 0.758 353 G HN 0.445 nan 8.290 nan 0.000 0.559 354 F N -0.160 119.165 119.950 -1.043 0.000 2.216 354 F HA 0.125 4.652 4.527 0.000 0.000 0.300 354 F C 1.965 177.267 175.800 -0.830 0.000 1.085 354 F CA 0.773 58.317 58.000 -0.760 0.000 1.326 354 F CB -0.233 38.216 39.000 -0.918 0.000 1.027 354 F HN 0.128 nan 8.300 nan 0.000 0.497 355 F N -3.549 116.250 119.950 -0.251 0.000 2.602 355 F HA 0.091 4.619 4.527 0.000 0.000 0.284 355 F C 1.544 177.287 175.800 -0.095 0.000 1.111 355 F CA 0.003 57.890 58.000 -0.188 0.000 1.405 355 F CB -0.934 37.932 39.000 -0.223 0.000 1.121 355 F HN -0.172 nan 8.300 nan 0.000 0.603 356 Y N 0.325 120.621 120.300 -0.007 0.000 2.523 356 Y HA 0.189 4.739 4.550 0.000 0.000 0.279 356 Y C 1.116 176.983 175.900 -0.054 0.000 1.139 356 Y CA -0.454 57.630 58.100 -0.027 0.000 1.296 356 Y CB -0.621 37.805 38.460 -0.056 0.000 1.045 356 Y HN 0.128 nan 8.280 nan 0.000 0.538 357 E N -0.615 119.561 120.200 -0.040 0.000 4.106 357 E HA 0.405 4.755 4.350 0.000 0.000 0.167 357 E C -0.031 176.619 176.600 0.082 0.000 1.009 357 E CA -0.836 55.576 56.400 0.021 0.000 1.003 357 E CB 1.178 30.843 29.700 -0.059 0.000 1.840 357 E HN -0.233 nan 8.360 nan 0.000 0.386 358 R N 0.867 121.446 120.500 0.131 0.000 2.499 358 R HA 0.106 4.446 4.340 0.000 0.000 0.252 358 R C -1.535 174.974 176.300 0.347 0.000 1.309 358 R CA -0.337 55.918 56.100 0.258 0.000 1.425 358 R CB 0.207 30.765 30.300 0.430 0.000 1.392 358 R HN 0.311 nan 8.270 nan 0.000 0.766 359 W N 0.999 122.309 121.300 0.018 0.000 2.505 359 W HA 0.204 4.864 4.660 0.000 0.000 0.332 359 W C 1.014 177.601 176.519 0.113 0.000 1.434 359 W CA 0.002 57.315 57.345 -0.054 0.000 1.320 359 W CB -0.066 29.122 29.460 -0.454 0.000 1.363 359 W HN 0.335 nan 8.180 nan 0.000 0.565 360 G N 3.030 112.011 108.800 0.302 0.000 2.448 360 G HA2 0.129 4.090 3.960 0.000 0.000 0.285 360 G HA3 0.129 4.090 3.960 0.000 0.000 0.285 360 G C 0.821 175.816 174.900 0.159 0.000 1.176 360 G CA -0.448 44.791 45.100 0.232 0.000 0.852 360 G HN 0.557 nan 8.290 nan 0.000 0.530 361 D N 0.757 121.193 120.400 0.059 0.000 2.264 361 D HA -0.121 4.519 4.640 0.000 0.000 0.208 361 D C 2.163 178.332 176.300 -0.220 0.000 0.966 361 D CA 0.959 54.882 54.000 -0.129 0.000 0.864 361 D CB -0.073 40.527 40.800 -0.334 0.000 0.933 361 D HN 0.347 nan 8.370 nan 0.000 0.499 362 A N 2.449 125.267 122.820 -0.004 0.000 1.858 362 A HA -0.094 4.226 4.320 0.000 0.000 0.216 362 A C 0.205 177.904 177.584 0.192 0.000 1.190 362 A CA 1.744 53.901 52.037 0.200 0.000 0.617 362 A CB -1.475 17.782 19.000 0.430 0.000 0.827 362 A HN 0.287 nan 8.150 nan 0.000 0.443 363 P HA -0.051 nan 4.420 nan 0.000 0.219 363 P C 1.631 178.972 177.300 0.069 0.000 1.150 363 P CA 1.225 64.326 63.100 0.001 0.000 0.814 363 P CB -0.193 31.431 31.700 -0.127 0.000 0.787 364 V N 0.704 120.662 119.914 0.073 0.000 2.261 364 V HA -0.257 3.863 4.120 0.000 0.000 0.246 364 V C 2.586 178.919 176.094 0.398 0.000 1.047 364 V CA 2.004 64.417 62.300 0.189 0.000 1.015 364 V CB -1.712 30.238 31.823 0.213 0.000 0.642 364 V HN 0.219 nan 8.190 nan 0.000 0.446 365 H N -0.564 118.647 119.070 0.235 0.000 2.387 365 H HA -0.140 4.416 4.556 0.000 0.000 0.299 365 H C 2.547 178.037 175.328 0.270 0.000 1.099 365 H CA 1.294 57.480 56.048 0.229 0.000 1.315 365 H CB 0.092 30.012 29.762 0.264 0.000 1.380 365 H HN 0.380 nan 8.280 nan 0.000 0.513 366 S N 0.491 116.414 115.700 0.372 0.000 2.355 366 S HA -0.107 4.363 4.470 0.000 0.000 0.222 366 S C 2.148 176.816 174.600 0.114 0.000 1.031 366 S CA 0.703 59.061 58.200 0.262 0.000 0.993 366 S CB 0.015 63.317 63.200 0.171 0.000 0.859 366 S HN 0.255 nan 8.310 nan 0.000 0.453 367 I N 2.240 122.838 120.570 0.047 0.000 2.163 367 I HA -0.177 3.993 4.170 0.000 0.000 0.243 367 I C 2.715 178.609 176.117 -0.371 0.000 1.085 367 I CA 1.350 62.577 61.300 -0.123 0.000 1.347 367 I CB -1.848 36.045 38.000 -0.178 0.000 1.044 367 I HN 0.224 nan 8.210 nan 0.000 0.408 368 A N 0.966 123.589 122.820 -0.328 0.000 1.858 368 A HA -0.133 4.188 4.320 0.000 0.000 0.216 368 A C 2.590 179.934 177.584 -0.399 0.000 1.190 368 A CA 2.281 53.937 52.037 -0.636 0.000 0.617 368 A CB -0.921 18.268 19.000 0.315 0.000 0.827 368 A HN 0.421 nan 8.150 nan 0.000 0.443 369 A N -0.330 122.423 122.820 -0.112 0.000 1.902 369 A HA 0.180 4.501 4.320 0.000 0.000 0.217 369 A C 2.435 179.980 177.584 -0.065 0.000 1.181 369 A CA 2.064 54.007 52.037 -0.156 0.000 0.623 369 A CB -0.928 17.810 19.000 -0.437 0.000 0.818 369 A HN 1.121 nan 8.150 nan 0.000 0.443 370 A N -1.163 121.661 122.820 0.007 0.000 2.119 370 A HA 0.252 4.572 4.320 0.000 0.000 0.217 370 A C 1.952 179.540 177.584 0.007 0.000 1.153 370 A CA 1.156 53.244 52.037 0.085 0.000 0.692 370 A CB -0.292 18.834 19.000 0.210 0.000 0.799 370 A HN 0.461 nan 8.150 nan 0.000 0.458 371 L N -2.686 118.444 121.223 -0.155 0.000 2.500 371 L HA 0.188 4.528 4.340 0.000 0.000 0.219 371 L C 1.447 178.370 176.870 0.087 0.000 1.057 371 L CA 0.182 54.955 54.840 -0.111 0.000 0.854 371 L CB -0.013 41.881 42.059 -0.275 0.000 1.078 371 L HN 0.285 nan 8.230 nan 0.000 0.480 372 F N 0.385 120.336 119.950 0.001 0.000 2.743 372 F HA 0.251 4.778 4.527 0.000 0.000 0.297 372 F C 0.851 176.650 175.800 -0.001 0.000 1.131 372 F CA -0.142 57.861 58.000 0.005 0.000 1.426 372 F CB -0.448 38.538 39.000 -0.023 0.000 1.116 372 F HN -0.127 nan 8.300 nan 0.000 0.583 373 L N -0.153 121.163 121.223 0.155 0.000 2.319 373 L HA 0.477 4.818 4.340 0.000 0.000 0.267 373 L C -2.414 174.502 176.870 0.076 0.000 1.011 373 L CA -2.228 52.667 54.840 0.090 0.000 0.818 373 L CB 1.645 43.732 42.059 0.045 0.000 1.316 373 L HN -0.348 nan 8.230 nan 0.000 0.432 374 P HA 0.087 nan 4.420 nan 0.000 0.271 374 P C -0.407 176.922 177.300 0.048 0.000 1.218 374 P CA -0.460 62.670 63.100 0.051 0.000 0.780 374 P CB 0.571 32.296 31.700 0.042 0.000 0.901 375 K N 1.975 122.399 120.400 0.040 0.000 2.147 375 K HA -0.182 4.139 4.320 0.000 0.000 0.205 375 K C 0.992 177.613 176.600 0.035 0.000 1.049 375 K CA 1.711 58.021 56.287 0.038 0.000 0.936 375 K CB -0.693 31.815 32.500 0.014 0.000 0.722 375 K HN 0.366 nan 8.250 nan 0.000 0.446 376 D N 0.817 121.228 120.400 0.018 0.000 2.378 376 D HA -0.116 4.525 4.640 0.000 0.000 0.227 376 D C 0.868 177.179 176.300 0.019 0.000 1.012 376 D CA 0.551 54.556 54.000 0.008 0.000 0.905 376 D CB 0.107 40.895 40.800 -0.019 0.000 0.895 376 D HN 0.104 nan 8.370 nan 0.000 0.532 377 K N 0.105 120.534 120.400 0.048 0.000 2.393 377 K HA 0.251 4.571 4.320 0.000 0.000 0.193 377 K C 0.771 177.437 176.600 0.110 0.000 1.026 377 K CA -0.151 56.178 56.287 0.071 0.000 1.064 377 K CB 0.964 33.517 32.500 0.088 0.000 0.833 377 K HN 0.330 nan 8.250 nan 0.000 0.521 378 I N 0.856 121.501 120.570 0.125 0.000 2.385 378 I HA 0.129 4.299 4.170 0.000 0.000 0.294 378 I C -0.391 175.869 176.117 0.238 0.000 0.988 378 I CA -0.789 60.617 61.300 0.177 0.000 1.265 378 I CB 1.057 39.145 38.000 0.147 0.000 1.388 378 I HN -0.003 nan 8.210 nan 0.000 0.480 379 H N 5.352 124.458 119.070 0.060 0.000 2.759 379 H HA 0.361 4.917 4.556 0.000 0.000 0.354 379 H C -1.680 173.388 175.328 -0.432 0.000 1.074 379 H CA -0.598 55.374 56.048 -0.127 0.000 1.226 379 H CB 1.378 30.989 29.762 -0.252 0.000 1.648 379 H HN 0.438 nan 8.280 nan 0.000 0.529 380 Y N 5.624 125.133 120.300 -1.317 0.000 2.335 380 Y HA 0.331 4.881 4.550 0.000 0.000 0.339 380 Y C -1.459 173.566 175.900 -1.457 0.000 0.987 380 Y CA -1.584 55.557 58.100 -1.597 0.000 1.140 380 Y CB 0.265 38.020 38.460 -1.175 0.000 1.173 380 Y HN 0.612 nan 8.280 nan 0.000 0.486 381 F N 5.289 124.346 119.950 -1.489 0.000 2.619 381 F HA 0.122 4.649 4.527 0.000 0.000 0.350 381 F C 1.651 176.662 175.800 -1.315 0.000 1.259 381 F CA 0.176 57.503 58.000 -1.123 0.000 1.204 381 F CB 0.104 38.679 39.000 -0.709 0.000 1.556 381 F HN 0.691 nan 8.300 nan 0.000 0.650 382 S N -0.665 114.277 115.700 -1.262 0.000 2.474 382 S HA -0.182 4.288 4.470 0.000 0.000 0.235 382 S C 1.475 175.911 174.600 -0.274 0.000 0.997 382 S CA 1.176 58.895 58.200 -0.801 0.000 0.949 382 S CB -0.277 62.748 63.200 -0.292 0.000 0.766 382 S HN 0.663 nan 8.310 nan 0.000 0.517 383 D N 0.643 120.917 120.400 -0.209 0.000 2.360 383 D HA 0.120 4.760 4.640 0.000 0.000 0.210 383 D C 0.375 176.654 176.300 -0.035 0.000 1.047 383 D CA -0.220 53.745 54.000 -0.059 0.000 0.854 383 D CB -0.160 40.628 40.800 -0.020 0.000 0.936 383 D HN 0.452 nan 8.370 nan 0.000 0.514 384 I N 1.648 122.155 120.570 -0.105 0.000 2.307 384 I HA 0.301 4.471 4.170 0.000 0.000 0.289 384 I C 0.781 176.905 176.117 0.012 0.000 1.021 384 I CA -0.814 60.432 61.300 -0.089 0.000 1.224 384 I CB 1.719 39.568 38.000 -0.251 0.000 1.376 384 I HN -0.126 nan 8.210 nan 0.000 0.470 385 G N 5.929 114.807 108.800 0.131 0.000 2.364 385 G HA2 0.268 4.228 3.960 0.000 0.000 0.267 385 G HA3 0.268 4.228 3.960 0.000 0.000 0.267 385 G C -1.325 173.784 174.900 0.348 0.000 1.233 385 G CA 0.125 45.406 45.100 0.302 0.000 0.885 385 G HN 0.543 nan 8.290 nan 0.000 0.490 386 Y N 1.850 122.286 120.300 0.226 0.000 2.552 386 Y HA 0.559 5.109 4.550 0.000 0.000 0.337 386 Y C -1.271 174.736 175.900 0.179 0.000 1.094 386 Y CA -1.319 56.824 58.100 0.072 0.000 1.028 386 Y CB 2.129 40.617 38.460 0.046 0.000 1.321 386 Y HN 0.757 nan 8.280 nan 0.000 0.456 387 H N 3.537 122.125 119.070 -0.803 0.000 2.759 387 H HA 0.466 5.022 4.556 0.000 0.000 0.354 387 H C -2.047 172.807 175.328 -0.790 0.000 1.074 387 H CA -0.566 55.152 56.048 -0.551 0.000 1.226 387 H CB 1.147 30.677 29.762 -0.386 0.000 1.648 387 H HN 0.811 nan 8.280 nan 0.000 0.529 388 H N 5.249 123.753 119.070 -0.943 0.000 2.744 388 H HA 0.391 4.947 4.556 0.000 0.000 0.339 388 H C -2.821 172.172 175.328 -0.559 0.000 1.004 388 H CA -2.386 53.290 56.048 -0.620 0.000 1.257 388 H CB 1.733 31.253 29.762 -0.403 0.000 1.552 388 H HN 0.487 nan 8.280 nan 0.000 0.522 389 P HA -0.058 nan 4.420 nan 0.000 0.259 389 P C -2.361 175.028 177.300 0.148 0.000 1.163 389 P CA -0.531 62.433 63.100 -0.227 0.000 0.760 389 P CB 0.526 32.184 31.700 -0.069 0.000 0.762 390 P HA 0.183 nan 4.420 nan 0.000 0.289 390 P C -1.048 176.037 177.300 -0.358 0.000 1.599 390 P CA -0.031 62.911 63.100 -0.262 0.000 1.239 390 P CB 0.445 31.942 31.700 -0.339 0.000 1.581 391 Y N 0.060 120.339 120.300 -0.035 0.000 2.409 391 Y HA 0.510 5.060 4.550 0.000 0.000 0.339 391 Y C 0.661 176.674 175.900 0.188 0.000 1.033 391 Y CA -0.872 57.154 58.100 -0.124 0.000 1.094 391 Y CB 0.950 39.056 38.460 -0.590 0.000 1.210 391 Y HN -0.187 nan 8.280 nan 0.000 0.456 392 D N 1.289 121.972 120.400 0.472 0.000 2.228 392 D HA 0.185 4.825 4.640 0.000 0.000 0.247 392 D C -0.793 175.779 176.300 0.454 0.000 0.995 392 D CA -0.557 53.759 54.000 0.528 0.000 0.903 392 D CB 1.691 42.775 40.800 0.475 0.000 1.205 392 D HN 0.529 nan 8.370 nan 0.000 0.459 393 N N 1.049 120.017 118.700 0.446 0.000 2.491 393 N HA 0.302 5.042 4.740 0.000 0.000 0.274 393 N C -1.769 173.935 175.510 0.324 0.000 1.023 393 N CA -0.373 52.876 53.050 0.332 0.000 0.902 393 N CB 1.157 39.807 38.487 0.273 0.000 1.267 393 N HN 0.243 nan 8.380 nan 0.000 0.503 394 c N 5.373 124.124 118.600 0.252 0.000 2.364 394 c HA 0.503 5.073 4.570 0.000 0.000 0.324 394 c C -2.499 171.729 174.090 0.230 0.000 1.234 394 c CA -1.545 54.925 56.329 0.234 0.000 1.417 394 c CB 0.820 43.439 42.510 0.181 0.000 2.101 394 c HN 0.581 nan 8.230 nan 0.000 0.466 395 P HA 0.004 nan 4.420 nan 0.000 0.258 395 P C 0.337 177.796 177.300 0.266 0.000 1.172 395 P CA 0.309 63.539 63.100 0.217 0.000 0.762 395 P CB 0.330 32.145 31.700 0.191 0.000 0.764 396 L N 2.256 123.605 121.223 0.210 0.000 2.270 396 L HA 0.053 4.394 4.340 0.000 0.000 0.210 396 L C 1.079 178.044 176.870 0.159 0.000 1.104 396 L CA 1.207 56.164 54.840 0.195 0.000 0.804 396 L CB -0.890 41.298 42.059 0.215 0.000 0.937 396 L HN 0.394 nan 8.230 nan 0.000 0.450 397 D N 0.428 120.923 120.400 0.158 0.000 2.371 397 D HA -0.077 4.564 4.640 0.000 0.000 0.256 397 D C 1.151 177.539 176.300 0.146 0.000 1.193 397 D CA 0.059 54.137 54.000 0.130 0.000 0.881 397 D CB 1.250 42.116 40.800 0.110 0.000 1.143 397 D HN 0.090 nan 8.370 nan 0.000 0.473 398 K N 3.720 124.185 120.400 0.109 0.000 2.044 398 K HA -0.219 4.101 4.320 0.000 0.000 0.210 398 K C 1.460 178.147 176.600 0.145 0.000 1.049 398 K CA 1.524 57.877 56.287 0.109 0.000 0.927 398 K CB 0.164 32.701 32.500 0.061 0.000 0.713 398 K HN 0.505 nan 8.250 nan 0.000 0.443 399 E N 0.089 120.354 120.200 0.108 0.000 2.051 399 E HA -0.166 4.184 4.350 0.000 0.000 0.192 399 E C 2.084 178.749 176.600 0.108 0.000 0.991 399 E CA 1.479 57.937 56.400 0.096 0.000 0.799 399 E CB -0.047 29.693 29.700 0.067 0.000 0.748 399 E HN 0.115 nan 8.360 nan 0.000 0.449 400 V N 0.924 120.904 119.914 0.111 0.000 2.295 400 V HA -0.293 3.827 4.120 0.000 0.000 0.246 400 V C 2.110 178.276 176.094 0.121 0.000 1.049 400 V CA 1.997 64.356 62.300 0.100 0.000 1.024 400 V CB -0.653 31.223 31.823 0.088 0.000 0.648 400 V HN 0.282 nan 8.190 nan 0.000 0.447 401 Y N 1.594 121.930 120.300 0.060 0.000 2.081 401 Y HA -0.301 4.249 4.550 0.000 0.000 0.280 401 Y C 2.381 178.317 175.900 0.061 0.000 1.163 401 Y CA 2.388 60.526 58.100 0.064 0.000 1.135 401 Y CB -0.544 37.954 38.460 0.062 0.000 0.970 401 Y HN 0.362 nan 8.280 nan 0.000 0.498 402 N N -1.029 117.839 118.700 0.280 0.000 2.106 402 N HA -0.171 4.569 4.740 0.000 0.000 0.188 402 N C 1.885 177.441 175.510 0.078 0.000 1.029 402 N CA 1.323 54.484 53.050 0.184 0.000 0.848 402 N CB -0.269 38.324 38.487 0.177 0.000 1.007 402 N HN 0.181 nan 8.380 nan 0.000 0.423 403 S N 0.813 116.558 115.700 0.075 0.000 2.400 403 S HA -0.035 4.435 4.470 0.000 0.000 0.232 403 S C 1.108 175.731 174.600 0.038 0.000 1.025 403 S CA 0.907 59.140 58.200 0.055 0.000 0.993 403 S CB -0.133 63.103 63.200 0.060 0.000 0.808 403 S HN 0.362 nan 8.310 nan 0.000 0.478 404 N N 1.553 120.263 118.700 0.016 0.000 2.268 404 N HA 0.121 4.861 4.740 0.000 0.000 0.204 404 N C -0.633 174.853 175.510 -0.040 0.000 1.124 404 N CA -0.005 53.047 53.050 0.004 0.000 0.838 404 N CB -0.012 38.484 38.487 0.016 0.000 0.994 404 N HN 0.221 nan 8.380 nan 0.000 0.489 405 N N 0.731 119.394 118.700 -0.062 0.000 2.705 405 N HA -0.168 4.573 4.740 0.000 0.000 0.255 405 N C -0.421 174.993 175.510 -0.160 0.000 1.008 405 N CA 0.533 53.535 53.050 -0.079 0.000 0.742 405 N CB -1.970 36.510 38.487 -0.012 0.000 0.906 405 N HN 0.283 nan 8.380 nan 0.000 0.541 406 c N 0.256 118.600 118.600 -0.428 0.000 2.676 406 c HA 0.041 4.611 4.570 0.000 0.000 0.416 406 c C 1.906 175.798 174.090 -0.330 0.000 1.299 406 c CA -0.222 55.802 56.329 -0.508 0.000 2.048 406 c CB 0.208 42.068 42.510 -1.083 0.000 2.713 406 c HN 0.434 nan 8.230 nan 0.000 0.624 407 E N -0.080 120.086 120.200 -0.057 0.000 2.538 407 E HA 0.108 4.458 4.350 0.000 0.000 0.207 407 E C 0.382 176.960 176.600 -0.037 0.000 1.002 407 E CA -0.189 56.246 56.400 0.057 0.000 0.952 407 E CB 0.247 30.066 29.700 0.198 0.000 1.031 407 E HN 0.849 nan 8.360 nan 0.000 0.476 408 c N -0.264 118.194 118.600 -0.238 0.000 2.325 408 c HA 0.488 5.058 4.570 0.000 0.000 0.370 408 c C 0.159 174.213 174.090 -0.061 0.000 1.217 408 c CA -1.250 54.768 56.329 -0.518 0.000 2.254 408 c CB 1.008 42.808 42.510 -1.184 0.000 2.282 408 c HN 0.059 nan 8.230 nan 0.000 0.564 409 D N 1.210 121.554 120.400 -0.095 0.000 2.347 409 D HA 0.167 4.808 4.640 0.000 0.000 0.235 409 D C 0.890 177.230 176.300 0.065 0.000 1.149 409 D CA 0.252 54.259 54.000 0.011 0.000 0.850 409 D CB 1.348 42.155 40.800 0.013 0.000 1.061 409 D HN 0.641 nan 8.370 nan 0.000 0.487 410 Q N 1.639 121.476 119.800 0.061 0.000 2.152 410 Q HA -0.131 4.209 4.340 0.000 0.000 0.206 410 Q C 1.975 178.141 176.000 0.276 0.000 0.985 410 Q CA 1.327 57.213 55.803 0.138 0.000 0.863 410 Q CB 0.009 28.758 28.738 0.019 0.000 0.904 410 Q HN 0.574 nan 8.270 nan 0.000 0.422 411 G N 0.252 109.153 108.800 0.169 0.000 2.535 411 G HA2 -0.223 3.737 3.960 0.000 0.000 0.218 411 G HA3 -0.223 3.737 3.960 0.000 0.000 0.218 411 G C 1.010 176.097 174.900 0.311 0.000 1.122 411 G CA 0.536 45.730 45.100 0.156 0.000 0.769 411 G HN 0.242 nan 8.290 nan 0.000 0.549 412 N N -0.015 118.856 118.700 0.285 0.000 2.280 412 N HA 0.091 4.831 4.740 0.000 0.000 0.192 412 N C -0.043 175.684 175.510 0.361 0.000 1.109 412 N CA -0.316 52.911 53.050 0.295 0.000 0.855 412 N CB 0.187 38.786 38.487 0.187 0.000 0.974 412 N HN 0.160 nan 8.380 nan 0.000 0.482 413 D N -0.666 119.963 120.400 0.381 0.000 2.487 413 D HA -0.125 4.516 4.640 0.000 0.000 0.243 413 D C 0.647 177.073 176.300 0.211 0.000 1.154 413 D CA 0.240 54.378 54.000 0.231 0.000 0.876 413 D CB 0.261 41.093 40.800 0.053 0.000 1.161 413 D HN 0.064 nan 8.370 nan 0.000 0.478 414 F N 3.037 123.021 119.950 0.056 0.000 2.416 414 F HA -0.058 4.469 4.527 0.000 0.000 0.296 414 F C 2.098 177.790 175.800 -0.181 0.000 1.099 414 F CA 0.751 58.752 58.000 0.002 0.000 1.427 414 F CB -0.460 38.554 39.000 0.024 0.000 1.079 414 F HN 0.416 nan 8.300 nan 0.000 0.536 415 T N 0.811 115.189 114.554 -0.294 0.000 2.616 415 T HA -0.335 4.016 4.350 0.000 0.000 0.261 415 T C 1.393 175.514 174.700 -0.964 0.000 1.105 415 T CA 2.432 64.106 62.100 -0.711 0.000 1.159 415 T CB -0.842 67.496 68.868 -0.883 0.000 0.856 415 T HN 0.243 nan 8.240 nan 0.000 0.449 416 F N 1.643 121.334 119.950 -0.431 0.000 2.641 416 F HA 0.315 4.843 4.527 0.000 0.000 0.302 416 F C 1.275 177.036 175.800 -0.065 0.000 1.098 416 F CA -0.579 57.282 58.000 -0.231 0.000 1.318 416 F CB -0.391 38.541 39.000 -0.112 0.000 1.035 416 F HN 0.136 nan 8.300 nan 0.000 0.551 417 Q N -0.238 119.498 119.800 -0.107 0.000 2.417 417 Q HA 0.180 4.521 4.340 0.000 0.000 0.241 417 Q C 1.738 177.690 176.000 -0.080 0.000 1.008 417 Q CA 0.338 56.137 55.803 -0.007 0.000 0.901 417 Q CB 0.802 29.532 28.738 -0.013 0.000 1.259 417 Q HN 0.397 nan 8.270 nan 0.000 0.489 418 G N 0.458 109.287 108.800 0.048 0.000 2.469 418 G HA2 -0.302 3.659 3.960 0.000 0.000 0.219 418 G HA3 -0.302 3.659 3.960 0.000 0.000 0.219 418 G C 0.975 175.900 174.900 0.042 0.000 1.150 418 G CA 0.773 45.907 45.100 0.056 0.000 0.763 418 G HN 0.695 nan 8.290 nan 0.000 0.561 419 Y N 1.144 121.383 120.300 -0.102 0.000 2.561 419 Y HA 0.336 4.886 4.550 0.000 0.000 0.291 419 Y C 1.906 177.769 175.900 -0.061 0.000 1.141 419 Y CA -0.188 57.890 58.100 -0.036 0.000 1.303 419 Y CB -0.171 38.343 38.460 0.088 0.000 1.015 419 Y HN 0.179 nan 8.280 nan 0.000 0.547 420 S N -1.602 113.761 115.700 -0.562 0.000 2.655 420 S HA 0.125 4.595 4.470 0.000 0.000 0.265 420 S C 0.582 174.882 174.600 -0.501 0.000 1.240 420 S CA -0.384 57.256 58.200 -0.933 0.000 0.986 420 S CB 0.599 62.920 63.200 -1.465 0.000 0.985 420 S HN 0.258 nan 8.310 nan 0.000 0.562 421 c N 2.202 120.505 118.600 -0.496 0.000 2.863 421 c HA 0.399 4.970 4.570 0.000 0.000 0.284 421 c C 2.073 176.103 174.090 -0.100 0.000 1.426 421 c CA -0.621 55.507 56.329 -0.336 0.000 1.782 421 c CB -1.025 41.220 42.510 -0.442 0.000 2.554 421 c HN 0.995 nan 8.230 nan 0.000 0.566 422 G N 1.241 109.853 108.800 -0.314 0.000 2.418 422 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 422 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 422 G C 1.688 176.497 174.900 -0.152 0.000 1.158 422 G CA 0.978 45.816 45.100 -0.436 0.000 0.771 422 G HN 0.608 nan 8.290 nan 0.000 0.545 423 K N 0.322 120.676 120.400 -0.077 0.000 2.026 423 K HA -0.104 4.216 4.320 0.000 0.000 0.208 423 K C 2.412 179.042 176.600 0.051 0.000 1.048 423 K CA 1.591 57.885 56.287 0.012 0.000 0.929 423 K CB -0.132 32.350 32.500 -0.030 0.000 0.713 423 K HN 0.207 nan 8.250 nan 0.000 0.439 424 E N -0.337 119.902 120.200 0.065 0.000 2.118 424 E HA -0.208 4.142 4.350 0.000 0.000 0.195 424 E C 1.689 178.468 176.600 0.298 0.000 0.992 424 E CA 1.433 57.895 56.400 0.103 0.000 0.804 424 E CB -0.301 29.377 29.700 -0.037 0.000 0.741 424 E HN 0.416 nan 8.360 nan 0.000 0.458 425 Y N -0.611 119.871 120.300 0.304 0.000 2.153 425 Y HA -0.246 4.304 4.550 0.000 0.000 0.289 425 Y C 1.764 177.758 175.900 0.156 0.000 1.127 425 Y CA 1.474 59.709 58.100 0.224 0.000 1.131 425 Y CB -0.398 38.111 38.460 0.082 0.000 0.995 425 Y HN 0.041 nan 8.280 nan 0.000 0.505 426 Y N 0.932 121.216 120.300 -0.027 0.000 2.145 426 Y HA -0.240 4.310 4.550 0.000 0.000 0.286 426 Y C 2.322 178.130 175.900 -0.153 0.000 1.145 426 Y CA 1.958 60.001 58.100 -0.095 0.000 1.148 426 Y CB -0.736 37.753 38.460 0.048 0.000 0.981 426 Y HN 0.192 nan 8.280 nan 0.000 0.507 427 D N -0.674 119.759 120.400 0.056 0.000 2.144 427 D HA -0.161 4.479 4.640 0.000 0.000 0.199 427 D C 2.235 178.505 176.300 -0.050 0.000 0.984 427 D CA 1.369 55.358 54.000 -0.017 0.000 0.834 427 D CB -0.523 40.263 40.800 -0.024 0.000 0.955 427 D HN 0.333 nan 8.370 nan 0.000 0.465 428 A N 0.469 123.251 122.820 -0.062 0.000 1.930 428 A HA -0.149 4.171 4.320 0.000 0.000 0.217 428 A C 1.975 179.469 177.584 -0.149 0.000 1.175 428 A CA 1.102 53.098 52.037 -0.068 0.000 0.627 428 A CB -0.237 18.768 19.000 0.009 0.000 0.815 428 A HN 0.091 nan 8.150 nan 0.000 0.443 429 Q N -1.452 118.171 119.800 -0.296 0.000 2.425 429 Q HA 0.139 4.479 4.340 0.000 0.000 0.204 429 Q C 1.083 176.973 176.000 -0.183 0.000 0.933 429 Q CA 0.706 56.332 55.803 -0.295 0.000 0.939 429 Q CB 0.180 28.607 28.738 -0.519 0.000 1.044 429 Q HN 0.937 nan 8.270 nan 0.000 0.513 430 G N 1.515 110.233 108.800 -0.136 0.000 2.176 430 G HA2 -0.265 3.695 3.960 0.000 0.000 0.252 430 G HA3 -0.265 3.695 3.960 0.000 0.000 0.252 430 G C -0.054 174.800 174.900 -0.077 0.000 1.024 430 G CA 0.062 45.114 45.100 -0.080 0.000 0.755 430 G HN 0.259 nan 8.290 nan 0.000 0.507 431 L N 0.123 121.277 121.223 -0.115 0.000 2.326 431 L HA 0.475 4.816 4.340 0.000 0.000 0.278 431 L C 1.041 177.967 176.870 0.093 0.000 1.092 431 L CA -1.105 53.676 54.840 -0.098 0.000 0.810 431 L CB 1.538 43.341 42.059 -0.427 0.000 1.153 431 L HN -0.052 nan 8.230 nan 0.000 0.439 432 V N 3.676 123.654 119.914 0.108 0.000 2.508 432 V HA 0.070 4.191 4.120 0.000 0.000 0.281 432 V C 0.526 176.743 176.094 0.206 0.000 1.041 432 V CA -0.463 61.906 62.300 0.115 0.000 1.016 432 V CB 0.577 32.444 31.823 0.074 0.000 0.984 432 V HN 0.659 nan 8.190 nan 0.000 0.478 433 K N 6.563 126.973 120.400 0.016 0.000 2.202 433 K HA 0.304 4.624 4.320 0.000 0.000 0.264 433 K C -2.175 174.324 176.600 -0.168 0.000 1.010 433 K CA -1.290 54.824 56.287 -0.287 0.000 0.940 433 K CB 0.398 32.340 32.500 -0.929 0.000 0.983 433 K HN 0.482 nan 8.250 nan 0.000 0.475 434 P HA -0.023 nan 4.420 nan 0.000 0.269 434 P C -0.344 176.995 177.300 0.065 0.000 1.209 434 P CA 0.088 63.175 63.100 -0.021 0.000 0.776 434 P CB 0.656 32.361 31.700 0.009 0.000 0.876 435 K N 1.661 122.113 120.400 0.087 0.000 2.113 435 K HA -0.164 4.156 4.320 0.000 0.000 0.208 435 K C 1.323 177.956 176.600 0.055 0.000 1.047 435 K CA 1.753 58.095 56.287 0.092 0.000 0.928 435 K CB -0.361 32.169 32.500 0.050 0.000 0.716 435 K HN 0.569 nan 8.250 nan 0.000 0.446 436 N N 0.735 119.465 118.700 0.051 0.000 2.295 436 N HA -0.069 4.671 4.740 0.000 0.000 0.221 436 N C 1.090 176.628 175.510 0.045 0.000 1.129 436 N CA -0.224 52.821 53.050 -0.008 0.000 0.836 436 N CB -0.497 37.992 38.487 0.003 0.000 1.040 436 N HN 0.432 nan 8.380 nan 0.000 0.494 437 W N 1.303 122.538 121.300 -0.109 0.000 2.342 437 W HA -0.033 4.627 4.660 0.000 0.000 0.297 437 W C 0.597 177.152 176.519 0.060 0.000 1.213 437 W CA 0.343 57.583 57.345 -0.176 0.000 1.251 437 W CB -0.698 28.274 29.460 -0.813 0.000 1.136 437 W HN -0.077 nan 8.180 nan 0.000 0.526 438 K N 1.417 121.292 120.400 -0.875 0.000 2.209 438 K HA -0.117 4.203 4.320 0.000 0.000 0.204 438 K C 1.862 178.272 176.600 -0.317 0.000 1.048 438 K CA 1.317 57.110 56.287 -0.823 0.000 0.940 438 K CB -0.431 31.498 32.500 -0.951 0.000 0.729 438 K HN 0.351 nan 8.250 nan 0.000 0.451 439 K N -0.344 119.905 120.400 -0.251 0.000 2.280 439 K HA -0.086 4.234 4.320 0.000 0.000 0.202 439 K C 1.747 178.177 176.600 -0.284 0.000 1.047 439 K CA 0.914 57.037 56.287 -0.274 0.000 0.942 439 K CB -0.183 32.110 32.500 -0.344 0.000 0.739 439 K HN 0.088 nan 8.250 nan 0.000 0.457 440 F N 0.977 120.924 119.950 -0.006 0.000 2.748 440 F HA 0.007 4.534 4.527 0.000 0.000 0.299 440 F C 1.622 177.457 175.800 0.058 0.000 1.154 440 F CA 0.647 58.690 58.000 0.073 0.000 1.446 440 F CB 0.122 39.227 39.000 0.174 0.000 1.112 440 F HN -0.118 nan 8.300 nan 0.000 0.584 441 R N 0.159 120.729 120.500 0.117 0.000 2.468 441 R HA 0.153 4.493 4.340 0.000 0.000 0.280 441 R C 0.232 176.536 176.300 0.006 0.000 0.963 441 R CA -0.030 56.112 56.100 0.071 0.000 1.083 441 R CB 0.021 30.343 30.300 0.036 0.000 1.200 441 R HN 0.340 nan 8.270 nan 0.000 0.541 442 E N 0.000 120.187 120.200 -0.022 0.000 2.725 442 E HA 0.000 4.350 4.350 0.000 0.000 0.291 442 E CA 0.000 56.376 56.400 -0.040 0.000 0.976 442 E CB 0.000 29.656 29.700 -0.073 0.000 0.812 442 E HN 0.000 nan 8.360 nan 0.000 0.440