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 1d7p_1_M DATA FIRST_RESID 2171 DATA SEQUENCE LNSCSMPLGM ESKAISDAQI TASSYFTNMF ATWSPSKARL HLQGRSNAWR DATA SEQUENCE PQVNNPKEWL QVDFQKTMKV TGVTTQGVKS LLTSMYVKEF LISSSQDGHQ DATA SEQUENCE WTLFFQNGKV KVFQGNQDSF TPVVNCLDPP LLTRYLRIHP QSWVHQIALR DATA SEQUENCE MEVLGCEAQ 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 2171 L HA 0.000 nan 4.340 nan 0.000 0.249 2171 L C 0.000 176.878 176.870 0.012 0.000 1.165 2171 L CA 0.000 54.849 54.840 0.015 0.000 0.813 2171 L CB 0.000 42.067 42.059 0.013 0.000 0.961 2172 N N 1.435 120.142 118.700 0.013 0.000 2.430 2172 N HA 0.372 5.103 4.740 -0.015 0.000 0.298 2172 N C 0.611 176.124 175.510 0.005 0.000 1.130 2172 N CA 0.169 53.225 53.050 0.009 0.000 0.894 2172 N CB 2.060 40.554 38.487 0.012 0.000 1.209 2172 N HN 0.547 nan 8.380 nan 0.000 0.503 2173 S N 0.947 116.648 115.700 0.001 0.000 2.453 2173 S HA -0.102 4.360 4.470 -0.015 0.000 0.231 2173 S C 1.408 176.002 174.600 -0.009 0.000 1.005 2173 S CA 0.027 58.225 58.200 -0.003 0.000 0.949 2173 S CB -0.775 62.423 63.200 -0.004 0.000 0.774 2173 S HN 0.599 nan 8.310 nan 0.000 0.510 2174 C N 2.990 122.285 119.300 -0.008 0.000 3.183 2174 C HA 0.649 5.100 4.460 -0.015 0.000 0.545 2174 C C 0.963 175.942 174.990 -0.018 0.000 1.044 2174 C CA 0.016 59.024 59.018 -0.017 0.000 1.117 2174 C CB -2.107 25.625 27.740 -0.013 0.000 1.393 2174 C HN 0.553 nan 8.230 nan 0.000 0.611 2175 S N 3.604 119.292 115.700 -0.019 0.000 2.665 2175 S HA 0.326 4.787 4.470 -0.015 0.000 0.226 2175 S C -0.493 174.096 174.600 -0.018 0.000 0.773 2175 S CA -0.441 57.748 58.200 -0.017 0.000 1.041 2175 S CB -0.489 62.709 63.200 -0.003 0.000 1.570 2175 S HN 0.619 nan 8.310 nan 0.000 0.470 2176 M N 2.881 122.464 119.600 -0.029 0.000 2.367 2176 M HA 0.520 4.991 4.480 -0.015 0.000 0.339 2176 M C -2.667 173.615 176.300 -0.031 0.000 1.177 2176 M CA -2.895 52.390 55.300 -0.024 0.000 1.068 2176 M CB 0.224 32.809 32.600 -0.026 0.000 1.602 2176 M HN 0.061 nan 8.290 nan 0.000 0.457 2177 P HA 0.124 nan 4.420 nan 0.000 0.266 2177 P C 0.673 177.961 177.300 -0.020 0.000 1.215 2177 P CA 0.126 63.220 63.100 -0.009 0.000 0.763 2177 P CB 0.265 31.972 31.700 0.011 0.000 0.806 2178 L N 2.038 123.242 121.223 -0.032 0.000 2.217 2178 L HA 0.069 4.400 4.340 -0.015 0.000 0.211 2178 L C 1.603 178.475 176.870 0.003 0.000 1.107 2178 L CA 1.568 56.378 54.840 -0.050 0.000 0.783 2178 L CB -0.466 41.520 42.059 -0.122 0.000 0.919 2178 L HN 0.670 nan 8.230 nan 0.000 0.442 2179 G N -2.818 105.998 108.800 0.027 0.000 3.268 2179 G HA2 -0.127 3.824 3.960 -0.015 0.000 0.220 2179 G HA3 -0.127 3.824 3.960 -0.015 0.000 0.220 2179 G C 0.769 175.690 174.900 0.036 0.000 0.942 2179 G CA -0.353 44.766 45.100 0.033 0.000 0.918 2179 G HN -0.149 nan 8.290 nan 0.000 0.658 2180 M N 0.683 120.306 119.600 0.038 0.000 2.123 2180 M HA 0.097 4.568 4.480 -0.015 0.000 0.263 2180 M C 2.019 178.334 176.300 0.024 0.000 1.069 2180 M CA 1.867 57.181 55.300 0.024 0.000 1.133 2180 M CB -0.992 31.616 32.600 0.015 0.000 1.356 2180 M HN 0.457 nan 8.290 nan 0.000 0.415 2181 E N 0.519 120.740 120.200 0.034 0.000 2.072 2181 E HA -0.145 4.196 4.350 -0.015 0.000 0.191 2181 E C 1.933 178.558 176.600 0.042 0.000 0.985 2181 E CA 1.701 58.131 56.400 0.051 0.000 0.801 2181 E CB 0.158 29.909 29.700 0.085 0.000 0.750 2181 E HN 0.500 nan 8.360 nan 0.000 0.452 2182 S N -0.267 115.452 115.700 0.032 0.000 2.489 2182 S HA -0.017 4.444 4.470 -0.015 0.000 0.228 2182 S C 0.817 175.426 174.600 0.016 0.000 0.995 2182 S CA 0.726 58.940 58.200 0.022 0.000 0.934 2182 S CB -0.011 63.200 63.200 0.017 0.000 0.771 2182 S HN 0.314 nan 8.310 nan 0.000 0.522 2183 K N -0.644 119.765 120.400 0.016 0.000 3.434 2183 K HA -0.162 4.149 4.320 -0.015 0.000 0.303 2183 K C 1.114 177.719 176.600 0.009 0.000 1.351 2183 K CA 0.558 56.850 56.287 0.009 0.000 0.900 2183 K CB -2.219 30.284 32.500 0.004 0.000 1.385 2183 K HN 0.508 nan 8.250 nan 0.000 0.477 2184 A N 0.797 123.625 122.820 0.013 0.000 1.972 2184 A HA -0.018 4.293 4.320 -0.015 0.000 0.219 2184 A C 1.078 178.673 177.584 0.020 0.000 1.169 2184 A CA 0.918 52.963 52.037 0.013 0.000 0.635 2184 A CB -0.123 18.884 19.000 0.013 0.000 0.810 2184 A HN 0.351 nan 8.150 nan 0.000 0.446 2185 I N 2.001 122.587 120.570 0.027 0.000 2.291 2185 I HA 0.097 4.258 4.170 -0.015 0.000 0.292 2185 I C 0.717 176.835 176.117 0.003 0.000 1.064 2185 I CA -0.460 60.857 61.300 0.029 0.000 1.269 2185 I CB 0.936 38.968 38.000 0.054 0.000 1.418 2185 I HN 0.332 nan 8.210 nan 0.000 0.485 2186 S N 3.361 119.058 115.700 -0.005 0.000 2.580 2186 S HA 0.044 4.505 4.470 -0.015 0.000 0.266 2186 S C 0.868 175.452 174.600 -0.027 0.000 1.354 2186 S CA -0.550 57.641 58.200 -0.014 0.000 1.008 2186 S CB 1.075 64.267 63.200 -0.013 0.000 0.898 2186 S HN 0.538 nan 8.310 nan 0.000 0.555 2187 D N 1.723 122.105 120.400 -0.030 0.000 2.133 2187 D HA -0.091 4.540 4.640 -0.015 0.000 0.195 2187 D C 2.190 178.461 176.300 -0.048 0.000 0.997 2187 D CA 1.958 55.931 54.000 -0.044 0.000 0.840 2187 D CB -0.924 39.849 40.800 -0.045 0.000 0.947 2187 D HN 0.756 nan 8.370 nan 0.000 0.452 2188 A N 0.404 123.203 122.820 -0.034 0.000 2.070 2188 A HA -0.207 4.104 4.320 -0.015 0.000 0.220 2188 A C 1.987 179.554 177.584 -0.029 0.000 1.159 2188 A CA 1.265 53.287 52.037 -0.025 0.000 0.656 2188 A CB -0.506 18.486 19.000 -0.012 0.000 0.800 2188 A HN 0.258 nan 8.150 nan 0.000 0.453 2189 Q N -0.889 118.885 119.800 -0.044 0.000 2.432 2189 Q HA 0.205 4.536 4.340 -0.015 0.000 0.205 2189 Q C -0.405 175.541 176.000 -0.090 0.000 0.945 2189 Q CA 0.249 56.010 55.803 -0.069 0.000 0.924 2189 Q CB 0.110 28.800 28.738 -0.080 0.000 1.016 2189 Q HN 0.674 nan 8.270 nan 0.000 0.503 2190 I N 1.364 121.884 120.570 -0.084 0.000 2.355 2190 I HA 0.231 4.392 4.170 -0.015 0.000 0.288 2190 I C 0.042 176.092 176.117 -0.112 0.000 0.999 2190 I CA -0.520 60.711 61.300 -0.114 0.000 1.163 2190 I CB 1.501 39.426 38.000 -0.124 0.000 1.316 2190 I HN -0.048 nan 8.210 nan 0.000 0.454 2191 T N 2.493 116.986 114.554 -0.100 0.000 2.831 2191 T HA 0.959 5.300 4.350 -0.015 0.000 0.287 2191 T C -0.573 174.023 174.700 -0.173 0.000 1.070 2191 T CA -0.896 61.159 62.100 -0.076 0.000 1.010 2191 T CB 2.415 71.316 68.868 0.055 0.000 1.264 2191 T HN 0.703 nan 8.240 nan 0.000 0.532 2192 A N 0.179 122.858 122.820 -0.235 0.000 2.599 2192 A HA 0.724 5.035 4.320 -0.015 0.000 0.290 2192 A C 1.056 178.060 177.584 -0.967 0.000 1.101 2192 A CA -0.109 51.547 52.037 -0.635 0.000 0.674 2192 A CB 0.680 19.297 19.000 -0.639 0.000 1.277 2192 A HN 1.412 nan 8.150 nan 0.000 0.419 2193 S N -0.021 114.673 115.700 -1.677 0.000 2.382 2193 S HA 0.189 4.650 4.470 -0.015 0.000 0.228 2193 S C 0.884 175.211 174.600 -0.455 0.000 1.027 2193 S CA 1.471 58.860 58.200 -1.351 0.000 0.991 2193 S CB -0.649 61.696 63.200 -1.424 0.000 0.823 2193 S HN 2.438 nan 8.310 nan 0.000 0.469 2194 S N -0.638 114.950 115.700 -0.187 0.000 2.643 2194 S HA 0.619 5.080 4.470 -0.015 0.000 0.266 2194 S C -1.519 173.263 174.600 0.304 0.000 1.130 2194 S CA -0.949 57.251 58.200 -0.001 0.000 0.817 2194 S CB 0.691 63.837 63.200 -0.090 0.000 1.107 2194 S HN 1.033 nan 8.310 nan 0.000 0.471 2195 Y N -0.843 119.523 120.300 0.111 0.000 2.552 2195 Y HA 0.797 5.338 4.550 -0.015 0.000 0.337 2195 Y C -1.451 174.531 175.900 0.137 0.000 1.094 2195 Y CA -1.681 56.511 58.100 0.152 0.000 1.028 2195 Y CB 0.575 39.206 38.460 0.286 0.000 1.321 2195 Y HN 0.768 nan 8.280 nan 0.000 0.456 2196 F N 3.087 123.080 119.950 0.071 0.000 2.444 2196 F HA 0.618 5.136 4.527 -0.015 0.000 0.360 2196 F C -0.209 175.742 175.800 0.252 0.000 1.106 2196 F CA 0.251 58.271 58.000 0.034 0.000 1.170 2196 F CB 0.597 39.532 39.000 -0.109 0.000 1.113 2196 F HN 0.785 nan 8.300 nan 0.000 0.521 2197 T N 5.581 120.019 114.554 -0.193 0.000 2.923 2197 T HA 0.646 4.987 4.350 -0.015 0.000 0.311 2197 T C -1.363 173.179 174.700 -0.263 0.000 1.183 2197 T CA -0.587 61.391 62.100 -0.203 0.000 1.020 2197 T CB 0.963 69.859 68.868 0.046 0.000 1.165 2197 T HN 0.902 nan 8.240 nan 0.000 0.482 2198 N N 2.167 120.733 118.700 -0.224 0.000 3.106 2198 N HA 0.275 5.006 4.740 -0.015 0.000 0.253 2198 N C 0.931 176.354 175.510 -0.144 0.000 1.506 2198 N CA -0.751 52.210 53.050 -0.149 0.000 0.876 2198 N CB 0.302 38.728 38.487 -0.102 0.000 1.452 2198 N HN 0.530 nan 8.380 nan 0.000 0.542 2199 M N -1.226 118.248 119.600 -0.210 0.000 2.539 2199 M HA 0.137 4.608 4.480 -0.015 0.000 0.261 2199 M C -0.479 175.601 176.300 -0.368 0.000 1.069 2199 M CA 1.494 56.603 55.300 -0.317 0.000 1.081 2199 M CB -1.143 31.194 32.600 -0.439 0.000 1.412 2199 M HN 0.518 nan 8.290 nan 0.000 0.482 2200 F N 1.132 121.039 119.950 -0.072 0.000 2.656 2200 F HA 0.590 5.108 4.527 -0.015 0.000 0.291 2200 F C 1.316 177.056 175.800 -0.099 0.000 1.122 2200 F CA 0.287 58.249 58.000 -0.063 0.000 1.427 2200 F CB 0.083 39.067 39.000 -0.026 0.000 1.125 2200 F HN 0.292 nan 8.300 nan 0.000 0.583 2201 A N -1.039 121.788 122.820 0.011 0.000 2.608 2201 A HA 0.675 4.986 4.320 -0.015 0.000 0.292 2201 A C -0.931 176.530 177.584 -0.206 0.000 1.066 2201 A CA -0.502 51.445 52.037 -0.149 0.000 0.676 2201 A CB 0.712 19.630 19.000 -0.137 0.000 1.277 2201 A HN -0.116 nan 8.150 nan 0.000 0.413 2202 T N 1.447 115.825 114.554 -0.293 0.000 3.038 2202 T HA 0.355 4.696 4.350 -0.015 0.000 0.344 2202 T C -1.327 173.287 174.700 -0.143 0.000 1.054 2202 T CA 0.181 62.214 62.100 -0.112 0.000 1.092 2202 T CB -0.076 68.764 68.868 -0.047 0.000 1.031 2202 T HN 0.525 nan 8.240 nan 0.000 0.482 2203 W N 3.873 125.198 121.300 0.043 0.000 1.603 2203 W HA 0.358 5.009 4.660 -0.015 0.000 0.392 2203 W C 1.056 177.638 176.519 0.105 0.000 0.661 2203 W CA -0.827 56.558 57.345 0.067 0.000 2.021 2203 W CB -0.450 29.056 29.460 0.077 0.000 1.759 2203 W HN 0.567 nan 8.180 nan 0.000 0.334 2204 S N -0.078 115.667 115.700 0.075 0.000 2.600 2204 S HA 0.224 4.685 4.470 -0.015 0.000 0.265 2204 S C -1.476 173.133 174.600 0.014 0.000 1.325 2204 S CA -0.945 57.089 58.200 -0.276 0.000 1.002 2204 S CB 1.277 64.160 63.200 -0.527 0.000 0.921 2204 S HN 0.017 nan 8.310 nan 0.000 0.554 2205 P HA -0.121 nan 4.420 nan 0.000 0.216 2205 P C 1.558 178.796 177.300 -0.103 0.000 1.153 2205 P CA 1.753 64.761 63.100 -0.152 0.000 0.858 2205 P CB -0.236 31.294 31.700 -0.284 0.000 0.789 2206 S N -1.698 113.934 115.700 -0.113 0.000 2.595 2206 S HA -0.005 4.456 4.470 -0.015 0.000 0.235 2206 S C 1.486 176.067 174.600 -0.031 0.000 0.974 2206 S CA 0.654 58.809 58.200 -0.076 0.000 0.942 2206 S CB -0.738 62.411 63.200 -0.084 0.000 0.766 2206 S HN 0.064 nan 8.310 nan 0.000 0.536 2207 K N 1.219 121.625 120.400 0.010 0.000 2.393 2207 K HA 0.334 4.645 4.320 -0.015 0.000 0.193 2207 K C 0.964 177.621 176.600 0.095 0.000 1.026 2207 K CA 0.561 56.877 56.287 0.048 0.000 1.064 2207 K CB -0.073 32.471 32.500 0.074 0.000 0.833 2207 K HN 0.463 nan 8.250 nan 0.000 0.521 2208 A N 2.284 125.161 122.820 0.094 0.000 2.810 2208 A HA 0.068 4.379 4.320 -0.015 0.000 0.247 2208 A C -0.159 177.444 177.584 0.032 0.000 1.576 2208 A CA -0.054 52.040 52.037 0.094 0.000 1.294 2208 A CB -0.542 18.497 19.000 0.064 0.000 0.976 2208 A HN 0.084 nan 8.150 nan 0.000 0.631 2209 R N -0.169 120.353 120.500 0.036 0.000 2.387 2209 R HA 0.426 4.757 4.340 -0.015 0.000 0.314 2209 R C -0.831 175.477 176.300 0.014 0.000 0.958 2209 R CA -0.976 55.135 56.100 0.019 0.000 0.846 2209 R CB 1.521 31.835 30.300 0.024 0.000 1.147 2209 R HN 0.364 nan 8.270 nan 0.000 0.447 2210 L N 4.632 125.842 121.223 -0.021 0.000 2.578 2210 L HA -0.142 4.189 4.340 -0.015 0.000 0.279 2210 L C 0.477 177.331 176.870 -0.027 0.000 1.227 2210 L CA 1.287 56.058 54.840 -0.115 0.000 0.900 2210 L CB -0.352 41.625 42.059 -0.135 0.000 1.144 2210 L HN 0.732 nan 8.230 nan 0.000 0.496 2211 H N 1.071 120.183 119.070 0.070 0.000 3.211 2211 H HA -0.219 4.328 4.556 -0.015 0.000 0.240 2211 H C 0.123 175.488 175.328 0.061 0.000 1.148 2211 H CA 0.736 56.827 56.048 0.071 0.000 1.160 2211 H CB -1.557 28.233 29.762 0.047 0.000 1.232 2211 H HN 0.424 nan 8.280 nan 0.000 0.321 2212 L N 2.467 123.771 121.223 0.134 0.000 2.453 2212 L HA 0.139 4.470 4.340 -0.015 0.000 0.272 2212 L C 0.568 177.496 176.870 0.096 0.000 1.182 2212 L CA 0.541 55.438 54.840 0.094 0.000 0.858 2212 L CB 0.699 42.797 42.059 0.065 0.000 1.120 2212 L HN 0.044 nan 8.230 nan 0.000 0.474 2213 Q N 3.606 123.445 119.800 0.065 0.000 2.215 2213 Q HA 0.848 5.179 4.340 -0.015 0.000 0.256 2213 Q C 0.028 176.039 176.000 0.019 0.000 0.972 2213 Q CA -0.150 55.686 55.803 0.055 0.000 0.889 2213 Q CB 1.821 30.582 28.738 0.038 0.000 1.281 2213 Q HN 0.978 nan 8.270 nan 0.000 0.456 2214 G N 0.179 108.986 108.800 0.011 0.000 2.368 2214 G HA2 -0.010 3.941 3.960 -0.015 0.000 0.302 2214 G HA3 -0.010 3.941 3.960 -0.015 0.000 0.302 2214 G C -0.238 174.624 174.900 -0.063 0.000 1.329 2214 G CA -0.803 44.273 45.100 -0.040 0.000 0.935 2214 G HN 0.458 nan 8.290 nan 0.000 0.590 2215 R N -0.397 120.027 120.500 -0.126 0.000 2.119 2215 R HA 0.118 4.449 4.340 -0.015 0.000 0.222 2215 R C 1.423 177.487 176.300 -0.393 0.000 1.088 2215 R CA 1.539 57.550 56.100 -0.150 0.000 0.984 2215 R CB -0.051 30.175 30.300 -0.124 0.000 0.884 2215 R HN 0.664 nan 8.270 nan 0.000 0.447 2216 S N 1.356 116.645 115.700 -0.686 0.000 2.327 2216 S HA 0.120 4.581 4.470 -0.015 0.000 0.203 2216 S C -0.395 173.707 174.600 -0.830 0.000 1.326 2216 S CA -1.037 56.149 58.200 -1.690 0.000 1.248 2216 S CB -0.014 62.081 63.200 -1.840 0.000 1.199 2216 S HN 0.210 nan 8.310 nan 0.000 0.422 2217 N N 1.898 120.409 118.700 -0.314 0.000 3.259 2217 N HA 0.525 5.256 4.740 -0.015 0.000 0.308 2217 N C -0.152 175.476 175.510 0.196 0.000 1.334 2217 N CA -0.174 52.871 53.050 -0.008 0.000 1.202 2217 N CB 0.148 38.666 38.487 0.052 0.000 1.485 2217 N HN 0.714 nan 8.380 nan 0.000 0.549 2218 A N -0.200 122.809 122.820 0.315 0.000 2.569 2218 A HA 0.380 4.691 4.320 -0.015 0.000 0.292 2218 A C -2.203 175.671 177.584 0.482 0.000 1.032 2218 A CA -1.178 51.096 52.037 0.394 0.000 0.669 2218 A CB 0.087 19.331 19.000 0.407 0.000 1.290 2218 A HN 0.377 nan 8.150 nan 0.000 0.422 2219 W N 2.070 123.473 121.300 0.172 0.000 2.316 2219 W HA 0.727 5.378 4.660 -0.015 0.000 0.311 2219 W C -0.007 176.563 176.519 0.084 0.000 1.217 2219 W CA -0.085 57.335 57.345 0.125 0.000 1.199 2219 W CB 0.680 30.147 29.460 0.011 0.000 1.202 2219 W HN 0.663 nan 8.180 nan 0.000 0.528 2220 R N 7.076 127.149 120.500 -0.713 0.000 2.532 2220 R HA 0.366 4.697 4.340 -0.015 0.000 0.297 2220 R C -2.352 173.265 176.300 -1.139 0.000 0.984 2220 R CA -1.903 53.606 56.100 -0.985 0.000 0.884 2220 R CB 2.024 31.956 30.300 -0.613 0.000 1.182 2220 R HN 0.226 nan 8.270 nan 0.000 0.442 2221 P HA -0.022 nan 4.420 nan 0.000 0.273 2221 P C -0.084 177.000 177.300 -0.359 0.000 1.250 2221 P CA -0.250 62.465 63.100 -0.641 0.000 0.793 2221 P CB 0.620 31.981 31.700 -0.565 0.000 1.011 2222 Q N -0.160 119.533 119.800 -0.178 0.000 2.291 2222 Q HA 0.010 4.341 4.340 -0.015 0.000 0.205 2222 Q C 0.412 176.266 176.000 -0.244 0.000 0.970 2222 Q CA 0.962 56.691 55.803 -0.123 0.000 0.876 2222 Q CB -0.398 28.292 28.738 -0.080 0.000 0.935 2222 Q HN 0.284 nan 8.270 nan 0.000 0.455 2223 V N -2.359 117.385 119.914 -0.282 0.000 2.971 2223 V HA 0.453 4.564 4.120 -0.015 0.000 0.309 2223 V C -1.277 174.589 176.094 -0.379 0.000 1.130 2223 V CA -1.314 60.810 62.300 -0.293 0.000 0.964 2223 V CB 1.997 33.712 31.823 -0.180 0.000 1.029 2223 V HN 0.076 nan 8.190 nan 0.000 0.427 2224 N N 3.843 122.301 118.700 -0.403 0.000 2.482 2224 N HA 0.341 5.072 4.740 -0.015 0.000 0.242 2224 N C -0.667 174.647 175.510 -0.327 0.000 1.100 2224 N CA 0.304 52.992 53.050 -0.603 0.000 0.946 2224 N CB 0.597 38.741 38.487 -0.572 0.000 1.227 2224 N HN 1.031 nan 8.380 nan 0.000 0.508 2225 N N 0.818 119.322 118.700 -0.327 0.000 2.331 2225 N HA 0.356 5.087 4.740 -0.015 0.000 0.280 2225 N C -2.477 173.066 175.510 0.056 0.000 1.155 2225 N CA -1.354 51.699 53.050 0.005 0.000 0.822 2225 N CB 2.409 40.896 38.487 0.001 0.000 1.619 2225 N HN -0.033 nan 8.380 nan 0.000 0.476 2226 P HA -0.040 nan 4.420 nan 0.000 0.239 2226 P C -0.179 177.257 177.300 0.226 0.000 1.184 2226 P CA 0.884 64.156 63.100 0.286 0.000 0.760 2226 P CB 0.114 31.987 31.700 0.288 0.000 0.884 2227 K N -0.510 119.990 120.400 0.168 0.000 2.387 2227 K HA 0.117 4.428 4.320 -0.015 0.000 0.198 2227 K C 0.642 177.361 176.600 0.199 0.000 1.022 2227 K CA -0.043 56.358 56.287 0.190 0.000 1.128 2227 K CB 0.396 32.976 32.500 0.132 0.000 0.853 2227 K HN 0.188 nan 8.250 nan 0.000 0.523 2228 E N 0.803 121.082 120.200 0.132 0.000 2.280 2228 E HA 0.272 4.613 4.350 -0.015 0.000 0.264 2228 E C -0.191 176.503 176.600 0.156 0.000 1.064 2228 E CA -0.335 56.081 56.400 0.028 0.000 0.900 2228 E CB 1.032 30.735 29.700 0.005 0.000 1.123 2228 E HN 0.134 nan 8.360 nan 0.000 0.418 2229 W N 0.444 121.756 121.300 0.020 0.000 3.153 2229 W HA 0.488 5.140 4.660 -0.013 0.000 0.316 2229 W C -1.901 174.247 176.519 -0.619 0.000 1.255 2229 W CA -0.857 56.297 57.345 -0.318 0.000 1.192 2229 W CB 0.337 29.433 29.460 -0.607 0.000 1.400 2229 W HN 0.323 nan 8.180 nan 0.000 0.568 2230 L N 2.507 123.456 121.223 -0.457 0.000 2.341 2230 L HA 0.491 4.822 4.340 -0.015 0.000 0.278 2230 L C -0.340 176.377 176.870 -0.255 0.000 1.005 2230 L CA -0.401 54.008 54.840 -0.719 0.000 0.818 2230 L CB 1.918 43.371 42.059 -1.009 0.000 1.259 2230 L HN 0.539 nan 8.230 nan 0.000 0.418 2231 Q N 3.570 123.290 119.800 -0.133 0.000 2.365 2231 Q HA 0.736 5.067 4.340 -0.015 0.000 0.269 2231 Q C -1.997 173.929 176.000 -0.124 0.000 1.061 2231 Q CA -0.802 54.951 55.803 -0.084 0.000 0.816 2231 Q CB 2.304 31.060 28.738 0.030 0.000 1.325 2231 Q HN 0.572 nan 8.270 nan 0.000 0.446 2232 V N 3.055 122.862 119.914 -0.177 0.000 2.540 2232 V HA 0.313 4.424 4.120 -0.015 0.000 0.302 2232 V C -1.038 174.736 176.094 -0.533 0.000 1.035 2232 V CA -0.733 61.369 62.300 -0.328 0.000 0.873 2232 V CB 1.846 33.435 31.823 -0.391 0.000 0.992 2232 V HN 0.803 nan 8.190 nan 0.000 0.428 2233 D N 2.965 123.063 120.400 -0.504 0.000 2.414 2233 D HA 0.395 5.026 4.640 -0.015 0.000 0.232 2233 D C 0.310 176.273 176.300 -0.561 0.000 1.070 2233 D CA -0.467 53.127 54.000 -0.677 0.000 0.839 2233 D CB 1.173 41.700 40.800 -0.454 0.000 1.079 2233 D HN 0.359 nan 8.370 nan 0.000 0.521 2234 F N 2.042 121.835 119.950 -0.261 0.000 2.748 2234 F HA 0.028 4.546 4.527 -0.016 0.000 0.299 2234 F C 1.722 177.427 175.800 -0.158 0.000 1.154 2234 F CA -0.053 57.850 58.000 -0.163 0.000 1.446 2234 F CB 0.026 38.953 39.000 -0.122 0.000 1.112 2234 F HN 0.416 nan 8.300 nan 0.000 0.584 2235 Q N -0.016 119.714 119.800 -0.116 0.000 2.324 2235 Q HA -0.261 4.070 4.340 -0.015 0.000 0.200 2235 Q C -0.240 175.740 176.000 -0.034 0.000 0.645 2235 Q CA 1.417 57.167 55.803 -0.088 0.000 1.377 2235 Q CB -1.812 26.905 28.738 -0.034 0.000 1.486 2235 Q HN 0.667 nan 8.270 nan 0.000 0.796 2236 K N -1.909 118.493 120.400 0.003 0.000 2.642 2236 K HA 0.488 4.799 4.320 -0.015 0.000 0.290 2236 K C -1.073 175.561 176.600 0.057 0.000 1.006 2236 K CA -0.779 55.521 56.287 0.022 0.000 0.869 2236 K CB 0.942 33.452 32.500 0.016 0.000 1.499 2236 K HN -0.129 nan 8.250 nan 0.000 0.403 2237 T N 2.668 117.247 114.554 0.042 0.000 2.853 2237 T HA 0.213 4.554 4.350 -0.015 0.000 0.298 2237 T C -0.048 174.655 174.700 0.004 0.000 0.978 2237 T CA -0.077 62.053 62.100 0.049 0.000 1.152 2237 T CB 0.007 68.897 68.868 0.036 0.000 0.914 2237 T HN 0.303 nan 8.240 nan 0.000 0.539 2238 M N 2.422 122.008 119.600 -0.024 0.000 2.690 2238 M HA 0.434 4.905 4.480 -0.015 0.000 0.302 2238 M C -0.094 176.141 176.300 -0.108 0.000 1.234 2238 M CA -1.051 54.155 55.300 -0.157 0.000 0.853 2238 M CB 2.171 34.481 32.600 -0.483 0.000 1.748 2238 M HN 0.434 nan 8.290 nan 0.000 0.469 2239 K N 1.773 122.104 120.400 -0.115 0.000 2.266 2239 K HA 0.498 4.809 4.320 -0.015 0.000 0.274 2239 K C -1.445 175.101 176.600 -0.088 0.000 1.090 2239 K CA -0.263 55.989 56.287 -0.059 0.000 0.925 2239 K CB 0.515 32.994 32.500 -0.036 0.000 1.225 2239 K HN 0.496 nan 8.250 nan 0.000 0.458 2240 V N 4.392 124.273 119.914 -0.054 0.000 2.406 2240 V HA 0.093 4.204 4.120 -0.015 0.000 0.272 2240 V C 1.118 177.205 176.094 -0.011 0.000 1.043 2240 V CA -0.266 62.000 62.300 -0.056 0.000 0.915 2240 V CB 1.072 32.898 31.823 0.004 0.000 0.988 2240 V HN 0.959 nan 8.190 nan 0.000 0.466 2241 T N 0.431 114.969 114.554 -0.027 0.000 3.044 2241 T HA 0.550 4.891 4.350 -0.015 0.000 0.260 2241 T C 0.590 175.279 174.700 -0.017 0.000 1.019 2241 T CA 0.338 62.436 62.100 -0.003 0.000 0.921 2241 T CB 0.520 69.389 68.868 0.002 0.000 1.053 2241 T HN 1.117 nan 8.240 nan 0.000 0.533 2242 G N 0.654 109.427 108.800 -0.045 0.000 2.328 2242 G HA2 0.475 4.426 3.960 -0.015 0.000 0.295 2242 G HA3 0.475 4.426 3.960 -0.015 0.000 0.295 2242 G C -1.691 173.168 174.900 -0.069 0.000 1.413 2242 G CA -0.190 44.874 45.100 -0.061 0.000 0.817 2242 G HN 0.979 nan 8.290 nan 0.000 0.546 2243 V N -2.876 116.990 119.914 -0.080 0.000 3.007 2243 V HA 0.971 5.082 4.120 -0.015 0.000 0.311 2243 V C -0.430 175.638 176.094 -0.044 0.000 1.120 2243 V CA -0.809 61.444 62.300 -0.079 0.000 0.980 2243 V CB 1.649 33.385 31.823 -0.145 0.000 1.033 2243 V HN 1.060 nan 8.190 nan 0.000 0.429 2244 T N 2.582 117.105 114.554 -0.051 0.000 2.824 2244 T HA 0.766 5.107 4.350 -0.015 0.000 0.282 2244 T C -0.079 174.577 174.700 -0.072 0.000 0.993 2244 T CA -0.169 61.912 62.100 -0.032 0.000 0.967 2244 T CB 1.497 70.353 68.868 -0.019 0.000 0.960 2244 T HN 1.276 nan 8.240 nan 0.000 0.441 2245 T N 0.810 115.332 114.554 -0.053 0.000 2.908 2245 T HA 0.793 5.134 4.350 -0.015 0.000 0.290 2245 T C -0.980 173.695 174.700 -0.041 0.000 1.034 2245 T CA -0.891 61.160 62.100 -0.082 0.000 1.010 2245 T CB 2.423 71.212 68.868 -0.132 0.000 1.068 2245 T HN 0.637 nan 8.240 nan 0.000 0.481 2246 Q N 0.306 120.081 119.800 -0.041 0.000 2.435 2246 Q HA 0.601 4.932 4.340 -0.015 0.000 0.282 2246 Q C -0.616 175.383 176.000 -0.001 0.000 1.020 2246 Q CA -0.905 54.876 55.803 -0.037 0.000 0.820 2246 Q CB 1.854 30.544 28.738 -0.080 0.000 1.436 2246 Q HN 1.022 nan 8.270 nan 0.000 0.395 2247 G N 0.332 109.123 108.800 -0.016 0.000 2.890 2247 G HA2 0.776 4.727 3.960 -0.015 0.000 0.189 2247 G HA3 0.776 4.727 3.960 -0.015 0.000 0.189 2247 G C -0.529 174.350 174.900 -0.035 0.000 1.342 2247 G CA 0.045 45.159 45.100 0.023 0.000 1.026 2247 G HN 1.020 nan 8.290 nan 0.000 0.579 2248 V N -3.607 116.263 119.914 -0.073 0.000 3.258 2248 V HA 0.836 4.947 4.120 -0.015 0.000 0.299 2248 V C -1.274 174.717 176.094 -0.172 0.000 1.376 2248 V CA -1.184 61.066 62.300 -0.085 0.000 1.063 2248 V CB 1.788 33.708 31.823 0.161 0.000 1.103 2248 V HN 0.865 nan 8.190 nan 0.000 0.451 2249 K N 0.735 121.083 120.400 -0.087 0.000 2.443 2249 K HA 0.749 5.061 4.320 -0.015 0.000 0.252 2249 K C -1.263 175.445 176.600 0.179 0.000 0.933 2249 K CA -0.278 56.020 56.287 0.017 0.000 0.792 2249 K CB 2.121 34.651 32.500 0.050 0.000 1.185 2249 K HN 1.051 nan 8.250 nan 0.000 0.425 2250 S N 5.267 121.055 115.700 0.147 0.000 2.596 2250 S HA 0.466 4.927 4.470 -0.015 0.000 0.318 2250 S C 0.337 175.007 174.600 0.117 0.000 1.097 2250 S CA -0.560 57.747 58.200 0.179 0.000 1.080 2250 S CB -0.147 63.180 63.200 0.212 0.000 0.991 2250 S HN 0.841 nan 8.310 nan 0.000 0.471 2251 L N 2.961 124.253 121.223 0.116 0.000 5.895 2251 L HA -0.338 3.993 4.340 -0.015 0.000 0.053 2251 L C 0.789 177.705 176.870 0.077 0.000 2.741 2251 L CA 1.326 56.212 54.840 0.078 0.000 1.500 2251 L CB -1.069 41.019 42.059 0.047 0.000 2.928 2251 L HN 0.653 nan 8.230 nan 0.000 1.023 2252 L N -0.551 120.699 121.223 0.045 0.000 2.640 2252 L HA 0.170 4.501 4.340 -0.015 0.000 0.230 2252 L C 0.176 177.065 176.870 0.031 0.000 1.123 2252 L CA 0.093 54.959 54.840 0.043 0.000 0.900 2252 L CB 0.178 42.247 42.059 0.017 0.000 1.146 2252 L HN 0.390 nan 8.230 nan 0.000 0.484 2253 T N 0.601 115.167 114.554 0.019 0.000 2.756 2253 T HA 0.266 4.607 4.350 -0.015 0.000 0.290 2253 T C 0.399 175.149 174.700 0.084 0.000 0.985 2253 T CA -0.435 61.658 62.100 -0.012 0.000 0.955 2253 T CB 1.399 70.203 68.868 -0.108 0.000 0.930 2253 T HN 0.187 nan 8.240 nan 0.000 0.451 2254 S N 4.181 120.002 115.700 0.201 0.000 2.564 2254 S HA 0.607 5.068 4.470 -0.015 0.000 0.278 2254 S C -0.190 174.518 174.600 0.181 0.000 1.333 2254 S CA -0.807 57.508 58.200 0.192 0.000 1.048 2254 S CB 0.252 63.612 63.200 0.267 0.000 0.900 2254 S HN 0.668 nan 8.310 nan 0.000 0.505 2255 M N 3.379 123.031 119.600 0.086 0.000 2.183 2255 M HA 0.458 4.929 4.480 -0.015 0.000 0.277 2255 M C -1.654 174.683 176.300 0.062 0.000 0.995 2255 M CA -0.502 54.782 55.300 -0.027 0.000 0.969 2255 M CB 1.744 34.276 32.600 -0.112 0.000 1.659 2255 M HN 0.959 nan 8.290 nan 0.000 0.462 2256 Y N -0.029 120.248 120.300 -0.038 0.000 2.641 2256 Y HA 0.742 5.283 4.550 -0.015 0.000 0.333 2256 Y C -1.611 174.335 175.900 0.077 0.000 1.174 2256 Y CA -1.463 56.630 58.100 -0.013 0.000 1.057 2256 Y CB 0.667 39.106 38.460 -0.035 0.000 1.322 2256 Y HN 0.246 nan 8.280 nan 0.000 0.457 2257 V N 3.314 123.417 119.914 0.315 0.000 2.432 2257 V HA 0.269 4.380 4.120 -0.015 0.000 0.275 2257 V C 0.496 176.834 176.094 0.407 0.000 1.043 2257 V CA -0.484 62.014 62.300 0.329 0.000 0.925 2257 V CB 1.198 33.187 31.823 0.276 0.000 0.985 2257 V HN 0.924 nan 8.190 nan 0.000 0.466 2258 K N 2.652 123.258 120.400 0.342 0.000 2.166 2258 K HA 0.196 4.507 4.320 -0.015 0.000 0.201 2258 K C 0.207 176.961 176.600 0.256 0.000 1.052 2258 K CA 0.709 57.169 56.287 0.288 0.000 0.969 2258 K CB 0.438 33.033 32.500 0.159 0.000 0.761 2258 K HN 0.699 nan 8.250 nan 0.000 0.459 2259 E N -0.241 120.122 120.200 0.272 0.000 2.340 2259 E HA 0.396 4.737 4.350 -0.015 0.000 0.273 2259 E C -1.274 175.549 176.600 0.371 0.000 0.891 2259 E CA -0.815 55.709 56.400 0.207 0.000 0.757 2259 E CB 2.071 31.828 29.700 0.095 0.000 1.231 2259 E HN -0.039 nan 8.360 nan 0.000 0.439 2260 F N -0.608 119.495 119.950 0.254 0.000 2.741 2260 F HA 0.632 5.150 4.527 -0.015 0.000 0.313 2260 F C -1.977 174.043 175.800 0.367 0.000 1.153 2260 F CA -1.195 56.973 58.000 0.280 0.000 0.931 2260 F CB 0.852 39.989 39.000 0.229 0.000 1.335 2260 F HN 0.258 nan 8.300 nan 0.000 0.460 2261 L N 1.937 123.509 121.223 0.581 0.000 2.286 2261 L HA 0.722 5.053 4.340 -0.015 0.000 0.265 2261 L C -0.814 176.427 176.870 0.620 0.000 1.012 2261 L CA -1.156 53.978 54.840 0.491 0.000 0.818 2261 L CB 2.223 44.421 42.059 0.233 0.000 1.337 2261 L HN 0.631 nan 8.230 nan 0.000 0.438 2262 I N 0.527 121.407 120.570 0.517 0.000 2.582 2262 I HA 0.417 4.578 4.170 -0.015 0.000 0.292 2262 I C -0.514 175.807 176.117 0.340 0.000 1.066 2262 I CA -0.186 61.357 61.300 0.404 0.000 1.053 2262 I CB 2.347 40.475 38.000 0.212 0.000 1.241 2262 I HN 0.715 nan 8.210 nan 0.000 0.421 2263 S N 3.393 119.306 115.700 0.355 0.000 2.599 2263 S HA 0.885 5.346 4.470 -0.015 0.000 0.287 2263 S C -0.686 174.180 174.600 0.444 0.000 1.105 2263 S CA -0.610 57.794 58.200 0.340 0.000 0.899 2263 S CB 2.109 65.508 63.200 0.332 0.000 1.100 2263 S HN 0.667 nan 8.310 nan 0.000 0.482 2264 S N 0.234 116.198 115.700 0.441 0.000 2.618 2264 S HA 0.893 5.354 4.470 -0.015 0.000 0.277 2264 S C -0.740 173.882 174.600 0.038 0.000 1.138 2264 S CA -0.691 57.716 58.200 0.344 0.000 0.844 2264 S CB 1.491 64.835 63.200 0.241 0.000 1.127 2264 S HN 1.390 nan 8.310 nan 0.000 0.474 2265 S N -0.419 115.113 115.700 -0.281 0.000 2.547 2265 S HA 0.433 4.894 4.470 -0.015 0.000 0.270 2265 S C -0.511 173.930 174.600 -0.265 0.000 1.150 2265 S CA -0.505 57.324 58.200 -0.618 0.000 0.850 2265 S CB 1.810 63.934 63.200 -1.794 0.000 1.118 2265 S HN 0.673 nan 8.310 nan 0.000 0.461 2266 Q N 1.276 120.956 119.800 -0.199 0.000 2.324 2266 Q HA 0.080 4.411 4.340 -0.015 0.000 0.207 2266 Q C 0.719 176.730 176.000 0.018 0.000 0.928 2266 Q CA 1.637 57.431 55.803 -0.014 0.000 0.890 2266 Q CB -0.072 28.656 28.738 -0.018 0.000 1.001 2266 Q HN 0.898 nan 8.270 nan 0.000 0.517 2267 D N -1.896 118.409 120.400 -0.158 0.000 2.388 2267 D HA 0.162 4.793 4.640 -0.015 0.000 0.208 2267 D C 1.083 177.158 176.300 -0.376 0.000 1.035 2267 D CA 0.895 54.836 54.000 -0.099 0.000 0.875 2267 D CB 0.191 40.972 40.800 -0.030 0.000 0.984 2267 D HN 0.226 nan 8.370 nan 0.000 0.508 2268 G N -0.371 107.899 108.800 -0.883 0.000 2.159 2268 G HA2 -0.277 3.674 3.960 -0.015 0.000 0.227 2268 G HA3 -0.277 3.674 3.960 -0.015 0.000 0.227 2268 G C 0.534 174.965 174.900 -0.782 0.000 0.986 2268 G CA 0.433 44.775 45.100 -1.264 0.000 0.651 2268 G HN 0.482 nan 8.290 nan 0.000 0.523 2269 H N -0.784 117.977 119.070 -0.516 0.000 2.521 2269 H HA 0.320 4.867 4.556 -0.015 0.000 0.267 2269 H C 1.061 176.262 175.328 -0.211 0.000 0.963 2269 H CA 0.549 56.483 56.048 -0.190 0.000 1.175 2269 H CB 0.247 29.935 29.762 -0.122 0.000 1.450 2269 H HN 0.289 nan 8.280 nan 0.000 0.472 2270 Q N 0.856 120.501 119.800 -0.258 0.000 2.360 2270 Q HA 0.145 4.476 4.340 -0.015 0.000 0.254 2270 Q C -1.261 174.496 176.000 -0.406 0.000 0.975 2270 Q CA -0.101 55.591 55.803 -0.184 0.000 0.912 2270 Q CB 0.966 29.634 28.738 -0.118 0.000 1.212 2270 Q HN 0.325 nan 8.270 nan 0.000 0.452 2271 W N 1.242 122.518 121.300 -0.040 0.000 2.606 2271 W HA 0.442 5.093 4.660 -0.015 0.000 0.332 2271 W C -0.048 176.466 176.519 -0.008 0.000 1.052 2271 W CA -0.465 56.854 57.345 -0.042 0.000 1.223 2271 W CB 1.645 31.051 29.460 -0.089 0.000 1.383 2271 W HN 0.215 nan 8.180 nan 0.000 0.524 2272 T N 3.410 118.098 114.554 0.223 0.000 2.881 2272 T HA 0.476 4.817 4.350 -0.015 0.000 0.290 2272 T C -0.319 174.421 174.700 0.066 0.000 1.000 2272 T CA -0.767 61.418 62.100 0.143 0.000 0.978 2272 T CB 0.813 69.762 68.868 0.135 0.000 0.997 2272 T HN 0.113 nan 8.240 nan 0.000 0.443 2273 L N 2.384 123.535 121.223 -0.121 0.000 2.452 2273 L HA 0.418 4.749 4.340 -0.015 0.000 0.267 2273 L C 0.084 176.592 176.870 -0.602 0.000 1.188 2273 L CA -0.659 53.991 54.840 -0.316 0.000 0.821 2273 L CB 0.348 42.150 42.059 -0.429 0.000 1.102 2273 L HN 0.597 nan 8.230 nan 0.000 0.470 2274 F N 2.200 121.923 119.950 -0.378 0.000 2.438 2274 F HA 0.361 4.882 4.527 -0.009 0.000 0.356 2274 F C -0.379 175.170 175.800 -0.418 0.000 1.099 2274 F CA -0.158 57.703 58.000 -0.231 0.000 1.185 2274 F CB 0.279 39.364 39.000 0.140 0.000 1.115 2274 F HN 0.059 nan 8.300 nan 0.000 0.526 2275 F N 3.875 123.578 119.950 -0.412 0.000 2.483 2275 F HA 0.531 5.054 4.527 -0.005 0.000 0.329 2275 F C -0.234 175.343 175.800 -0.372 0.000 1.064 2275 F CA -0.759 57.077 58.000 -0.274 0.000 0.986 2275 F CB 1.636 40.517 39.000 -0.198 0.000 1.218 2275 F HN 0.360 nan 8.300 nan 0.000 0.484 2276 Q N 1.650 121.468 119.800 0.029 0.000 2.313 2276 Q HA 0.235 4.566 4.340 -0.015 0.000 0.255 2276 Q C -1.161 174.840 176.000 0.001 0.000 0.944 2276 Q CA -0.621 55.176 55.803 -0.009 0.000 0.881 2276 Q CB 1.191 29.938 28.738 0.015 0.000 1.375 2276 Q HN 0.783 nan 8.270 nan 0.000 0.422 2277 N N 2.696 121.391 118.700 -0.008 0.000 2.738 2277 N HA -0.233 4.498 4.740 -0.015 0.000 0.249 2277 N C 0.439 175.937 175.510 -0.020 0.000 1.047 2277 N CA 1.697 54.739 53.050 -0.014 0.000 0.707 2277 N CB -1.193 37.287 38.487 -0.011 0.000 0.937 2277 N HN 1.153 nan 8.380 nan 0.000 0.545 2278 G N -0.973 107.807 108.800 -0.034 0.000 2.176 2278 G HA2 -0.349 3.602 3.960 -0.015 0.000 0.253 2278 G HA3 -0.349 3.602 3.960 -0.015 0.000 0.253 2278 G C 0.011 174.882 174.900 -0.048 0.000 0.979 2278 G CA 1.214 46.279 45.100 -0.059 0.000 0.641 2278 G HN 0.904 nan 8.290 nan 0.000 0.530 2279 K N -1.393 119.020 120.400 0.021 0.000 2.533 2279 K HA 0.725 5.036 4.320 -0.015 0.000 0.284 2279 K C -0.283 176.465 176.600 0.246 0.000 1.025 2279 K CA -0.948 55.395 56.287 0.094 0.000 0.900 2279 K CB 1.461 33.988 32.500 0.044 0.000 1.519 2279 K HN 0.295 nan 8.250 nan 0.000 0.432 2280 V N 1.810 121.904 119.914 0.299 0.000 2.644 2280 V HA -0.045 4.066 4.120 -0.015 0.000 0.305 2280 V C 0.209 176.320 176.094 0.029 0.000 1.053 2280 V CA 0.227 62.638 62.300 0.185 0.000 1.186 2280 V CB 0.143 32.031 31.823 0.109 0.000 0.895 2280 V HN 0.693 nan 8.190 nan 0.000 0.490 2281 K N 5.374 125.744 120.400 -0.049 0.000 2.285 2281 K HA 0.305 4.616 4.320 -0.015 0.000 0.286 2281 K C -0.867 175.534 176.600 -0.333 0.000 1.072 2281 K CA -0.081 56.068 56.287 -0.231 0.000 0.913 2281 K CB 0.910 33.224 32.500 -0.310 0.000 1.067 2281 K HN 0.405 nan 8.250 nan 0.000 0.479 2282 V N 7.149 126.891 119.914 -0.286 0.000 2.304 2282 V HA 0.286 4.397 4.120 -0.015 0.000 0.262 2282 V C -0.364 175.532 176.094 -0.329 0.000 1.061 2282 V CA -0.634 61.546 62.300 -0.200 0.000 0.872 2282 V CB -0.599 31.170 31.823 -0.090 0.000 1.077 2282 V HN 0.586 nan 8.190 nan 0.000 0.480 2283 F N 2.964 122.679 119.950 -0.390 0.000 2.529 2283 F HA 0.254 4.772 4.527 -0.015 0.000 0.365 2283 F C 1.076 176.587 175.800 -0.481 0.000 1.102 2283 F CA -0.050 57.604 58.000 -0.577 0.000 1.271 2283 F CB 0.520 38.778 39.000 -1.238 0.000 1.120 2283 F HN 0.363 nan 8.300 nan 0.000 0.579 2284 Q N 3.013 122.770 119.800 -0.073 0.000 2.337 2284 Q HA 0.276 4.607 4.340 -0.015 0.000 0.255 2284 Q C 0.571 176.631 176.000 0.101 0.000 0.997 2284 Q CA -0.105 55.705 55.803 0.011 0.000 0.925 2284 Q CB 1.214 29.965 28.738 0.021 0.000 1.212 2284 Q HN 0.911 nan 8.270 nan 0.000 0.436 2285 G N 2.969 111.885 108.800 0.194 0.000 3.286 2285 G HA2 0.119 4.070 3.960 -0.015 0.000 0.173 2285 G HA3 0.119 4.070 3.960 -0.015 0.000 0.173 2285 G C 0.276 175.296 174.900 0.200 0.000 1.704 2285 G CA -0.345 44.964 45.100 0.348 0.000 1.041 2285 G HN 0.479 nan 8.290 nan 0.000 0.561 2286 N N 0.504 119.316 118.700 0.188 0.000 2.493 2286 N HA 0.217 4.948 4.740 -0.015 0.000 0.275 2286 N C 0.344 175.810 175.510 -0.072 0.000 1.186 2286 N CA 0.028 53.081 53.050 0.004 0.000 0.978 2286 N CB 1.498 39.942 38.487 -0.071 0.000 1.184 2286 N HN 0.667 nan 8.380 nan 0.000 0.487 2287 Q N -0.895 118.716 119.800 -0.315 0.000 2.093 2287 Q HA 0.190 4.521 4.340 -0.015 0.000 0.217 2287 Q C -1.105 174.556 176.000 -0.564 0.000 0.785 2287 Q CA -0.414 55.227 55.803 -0.270 0.000 1.038 2287 Q CB 0.357 29.056 28.738 -0.066 0.000 1.190 2287 Q HN 0.596 nan 8.270 nan 0.000 0.468 2288 D N -1.426 118.335 120.400 -1.066 0.000 2.713 2288 D HA 0.160 4.791 4.640 -0.015 0.000 0.306 2288 D C -0.203 175.613 176.300 -0.807 0.000 1.299 2288 D CA -0.474 53.066 54.000 -0.767 0.000 0.823 2288 D CB 0.510 41.160 40.800 -0.250 0.000 1.353 2288 D HN -0.156 nan 8.370 nan 0.000 0.447 2289 S N -1.201 114.243 115.700 -0.426 0.000 2.414 2289 S HA 0.145 4.606 4.470 -0.015 0.000 0.227 2289 S C 0.963 175.141 174.600 -0.704 0.000 1.022 2289 S CA 0.663 58.529 58.200 -0.558 0.000 0.958 2289 S CB -0.292 62.362 63.200 -0.910 0.000 0.797 2289 S HN 0.482 nan 8.310 nan 0.000 0.493 2290 F N 0.491 120.430 119.950 -0.018 0.000 2.789 2290 F HA 0.243 4.761 4.527 -0.015 0.000 0.320 2290 F C 0.583 176.384 175.800 0.002 0.000 1.079 2290 F CA -0.261 57.748 58.000 0.014 0.000 1.205 2290 F CB 0.058 39.086 39.000 0.047 0.000 1.046 2290 F HN -0.163 nan 8.300 nan 0.000 0.586 2291 T N 4.046 118.669 114.554 0.115 0.000 2.737 2291 T HA 0.220 4.561 4.350 -0.015 0.000 0.296 2291 T C -2.434 172.282 174.700 0.026 0.000 0.922 2291 T CA -1.191 60.956 62.100 0.078 0.000 1.079 2291 T CB 0.723 69.615 68.868 0.041 0.000 0.892 2291 T HN -0.244 nan 8.240 nan 0.000 0.514 2292 P HA 0.292 nan 4.420 nan 0.000 0.271 2292 P C -0.922 176.393 177.300 0.024 0.000 1.218 2292 P CA -0.426 62.676 63.100 0.004 0.000 0.780 2292 P CB 0.612 32.310 31.700 -0.003 0.000 0.901 2293 V N 3.714 123.645 119.914 0.029 0.000 2.531 2293 V HA 0.234 4.346 4.120 -0.015 0.000 0.301 2293 V C -0.074 176.061 176.094 0.068 0.000 1.034 2293 V CA -0.693 61.641 62.300 0.056 0.000 0.865 2293 V CB 2.236 34.106 31.823 0.079 0.000 0.995 2293 V HN 0.203 nan 8.190 nan 0.000 0.424 2294 V N 4.891 124.843 119.914 0.065 0.000 2.439 2294 V HA 0.441 4.552 4.120 -0.015 0.000 0.282 2294 V C 0.062 176.207 176.094 0.085 0.000 1.039 2294 V CA -0.539 61.797 62.300 0.060 0.000 0.913 2294 V CB 1.531 33.381 31.823 0.045 0.000 0.983 2294 V HN 0.828 nan 8.190 nan 0.000 0.460 2295 N N 2.893 121.645 118.700 0.086 0.000 2.483 2295 N HA 0.360 5.091 4.740 -0.015 0.000 0.267 2295 N C -0.717 174.826 175.510 0.055 0.000 0.998 2295 N CA -0.288 52.831 53.050 0.115 0.000 0.918 2295 N CB 1.686 40.270 38.487 0.160 0.000 1.215 2295 N HN 0.611 nan 8.380 nan 0.000 0.500 2296 C N 2.168 121.520 119.300 0.087 0.000 2.534 2296 C HA 0.440 4.891 4.460 -0.015 0.000 0.385 2296 C C 0.754 175.793 174.990 0.083 0.000 1.264 2296 C CA -0.591 58.464 59.018 0.061 0.000 2.342 2296 C CB 0.013 27.795 27.740 0.071 0.000 2.564 2296 C HN 0.470 nan 8.230 nan 0.000 0.603 2297 L N 2.757 123.999 121.223 0.032 0.000 2.276 2297 L HA 0.374 4.705 4.340 -0.015 0.000 0.286 2297 L C -0.556 176.438 176.870 0.207 0.000 1.024 2297 L CA 0.200 55.053 54.840 0.021 0.000 0.826 2297 L CB 0.774 42.737 42.059 -0.160 0.000 1.211 2297 L HN 0.646 nan 8.230 nan 0.000 0.422 2298 D N 5.836 126.446 120.400 0.351 0.000 2.469 2298 D HA 0.385 5.016 4.640 -0.015 0.000 0.251 2298 D C -2.257 174.261 176.300 0.363 0.000 1.173 2298 D CA -1.354 52.818 54.000 0.286 0.000 0.882 2298 D CB 1.899 42.809 40.800 0.184 0.000 1.129 2298 D HN 0.190 nan 8.370 nan 0.000 0.549 2299 P HA 0.431 nan 4.420 nan 0.000 0.276 2299 P C -2.736 174.765 177.300 0.334 0.000 1.261 2299 P CA -1.280 61.965 63.100 0.241 0.000 0.800 2299 P CB 0.418 32.205 31.700 0.146 0.000 1.066 2300 P HA 0.295 nan 4.420 nan 0.000 0.275 2300 P C -0.601 176.831 177.300 0.221 0.000 1.266 2300 P CA -0.113 63.094 63.100 0.179 0.000 0.793 2300 P CB 0.423 32.182 31.700 0.099 0.000 1.074 2301 L N 0.521 121.852 121.223 0.179 0.000 2.346 2301 L HA 0.439 4.770 4.340 -0.015 0.000 0.276 2301 L C -0.347 176.594 176.870 0.117 0.000 1.006 2301 L CA -0.681 54.272 54.840 0.188 0.000 0.817 2301 L CB 1.238 43.432 42.059 0.225 0.000 1.272 2301 L HN 0.140 nan 8.230 nan 0.000 0.421 2302 L N 3.000 124.288 121.223 0.108 0.000 2.272 2302 L HA 0.532 4.863 4.340 -0.015 0.000 0.284 2302 L C -0.112 176.816 176.870 0.096 0.000 1.045 2302 L CA 0.098 54.984 54.840 0.076 0.000 0.842 2302 L CB 1.318 43.412 42.059 0.058 0.000 1.224 2302 L HN 0.590 nan 8.230 nan 0.000 0.430 2303 T N 1.293 115.919 114.554 0.120 0.000 2.853 2303 T HA 0.271 4.612 4.350 -0.015 0.000 0.311 2303 T C 0.334 175.174 174.700 0.233 0.000 1.307 2303 T CA -0.511 61.686 62.100 0.161 0.000 1.019 2303 T CB 2.148 71.133 68.868 0.195 0.000 1.264 2303 T HN 0.653 nan 8.240 nan 0.000 0.497 2304 R N 0.912 121.525 120.500 0.188 0.000 2.175 2304 R HA 0.233 4.564 4.340 -0.015 0.000 0.202 2304 R C -0.591 175.617 176.300 -0.152 0.000 1.018 2304 R CA 0.409 56.572 56.100 0.104 0.000 1.029 2304 R CB 0.280 30.567 30.300 -0.022 0.000 0.959 2304 R HN 0.605 nan 8.270 nan 0.000 0.480 2305 Y N 0.157 120.440 120.300 -0.030 0.000 2.393 2305 Y HA 0.486 5.027 4.550 -0.015 0.000 0.341 2305 Y C -0.719 175.217 175.900 0.059 0.000 0.988 2305 Y CA -1.037 57.008 58.100 -0.092 0.000 1.078 2305 Y CB 2.022 40.422 38.460 -0.100 0.000 1.203 2305 Y HN -0.069 nan 8.280 nan 0.000 0.453 2306 L N 3.547 124.866 121.223 0.159 0.000 2.431 2306 L HA 0.678 5.009 4.340 -0.015 0.000 0.266 2306 L C -1.262 175.658 176.870 0.084 0.000 0.978 2306 L CA -0.644 54.309 54.840 0.188 0.000 0.822 2306 L CB 1.854 43.983 42.059 0.118 0.000 1.310 2306 L HN 0.651 nan 8.230 nan 0.000 0.409 2307 R N 4.861 125.395 120.500 0.056 0.000 2.686 2307 R HA 0.686 5.017 4.340 -0.015 0.000 0.286 2307 R C -1.405 174.808 176.300 -0.145 0.000 0.969 2307 R CA -0.915 55.056 56.100 -0.214 0.000 0.898 2307 R CB 2.071 32.014 30.300 -0.595 0.000 1.183 2307 R HN 0.436 nan 8.270 nan 0.000 0.456 2308 I N 3.421 123.844 120.570 -0.245 0.000 2.378 2308 I HA 0.274 4.435 4.170 -0.015 0.000 0.291 2308 I C -0.105 175.924 176.117 -0.148 0.000 0.992 2308 I CA -0.510 60.717 61.300 -0.122 0.000 1.154 2308 I CB 1.503 39.361 38.000 -0.236 0.000 1.315 2308 I HN 0.528 nan 8.210 nan 0.000 0.448 2309 H N 6.143 125.336 119.070 0.206 0.000 2.691 2309 H HA 0.304 4.852 4.556 -0.014 0.000 0.281 2309 H C -2.377 173.147 175.328 0.326 0.000 1.121 2309 H CA -1.759 54.442 56.048 0.255 0.000 1.254 2309 H CB 1.281 31.173 29.762 0.217 0.000 1.390 2309 H HN 0.178 nan 8.280 nan 0.000 0.491 2310 P HA -0.022 nan 4.420 nan 0.000 0.265 2310 P C 0.701 178.271 177.300 0.451 0.000 1.193 2310 P CA 0.161 63.500 63.100 0.398 0.000 0.765 2310 P CB 1.162 33.008 31.700 0.243 0.000 0.823 2311 Q N 0.552 120.634 119.800 0.470 0.000 2.422 2311 Q HA 0.143 4.474 4.340 -0.015 0.000 0.255 2311 Q C 0.396 176.569 176.000 0.289 0.000 0.864 2311 Q CA 0.784 56.812 55.803 0.375 0.000 0.968 2311 Q CB 0.436 29.318 28.738 0.240 0.000 1.130 2311 Q HN 0.598 nan 8.270 nan 0.000 0.556 2312 S N -0.632 115.229 115.700 0.268 0.000 2.556 2312 S HA 0.746 5.207 4.470 -0.015 0.000 0.271 2312 S C -1.434 173.252 174.600 0.143 0.000 1.135 2312 S CA -0.869 57.249 58.200 -0.135 0.000 0.858 2312 S CB 1.686 64.786 63.200 -0.167 0.000 1.114 2312 S HN 0.311 nan 8.310 nan 0.000 0.468 2313 W N -0.645 120.613 121.300 -0.069 0.000 3.005 2313 W HA 0.759 5.409 4.660 -0.016 0.000 0.343 2313 W C -2.387 173.949 176.519 -0.306 0.000 1.243 2313 W CA -1.244 56.004 57.345 -0.162 0.000 1.186 2313 W CB 0.570 29.937 29.460 -0.155 0.000 1.453 2313 W HN 0.493 nan 8.180 nan 0.000 0.575 2314 V N 2.576 122.281 119.914 -0.348 0.000 2.357 2314 V HA 0.320 4.431 4.120 -0.015 0.000 0.284 2314 V C 0.519 176.368 176.094 -0.409 0.000 1.018 2314 V CA 0.237 62.154 62.300 -0.639 0.000 0.841 2314 V CB -0.029 31.052 31.823 -1.236 0.000 0.991 2314 V HN 0.988 nan 8.190 nan 0.000 0.437 2315 H N 1.974 120.995 119.070 -0.080 0.000 4.884 2315 H HA -0.212 4.335 4.556 -0.015 0.000 0.061 2315 H C 0.479 175.808 175.328 0.001 0.000 0.590 2315 H CA 1.789 57.809 56.048 -0.047 0.000 0.961 2315 H CB -0.481 29.213 29.762 -0.113 0.000 0.443 2315 H HN 0.606 nan 8.280 nan 0.000 0.794 2316 Q N 0.309 120.138 119.800 0.049 0.000 2.418 2316 Q HA 0.478 4.809 4.340 -0.015 0.000 0.282 2316 Q C -0.825 174.955 176.000 -0.367 0.000 1.044 2316 Q CA -0.604 55.061 55.803 -0.229 0.000 0.813 2316 Q CB 2.762 31.301 28.738 -0.332 0.000 1.428 2316 Q HN 0.288 nan 8.270 nan 0.000 0.402 2317 I N 1.638 121.786 120.570 -0.704 0.000 2.421 2317 I HA 0.390 4.551 4.170 -0.015 0.000 0.291 2317 I C -0.082 175.719 176.117 -0.528 0.000 1.089 2317 I CA 0.036 60.956 61.300 -0.633 0.000 1.354 2317 I CB 0.547 38.012 38.000 -0.892 0.000 1.413 2317 I HN 0.501 nan 8.210 nan 0.000 0.513 2318 A N 7.428 130.068 122.820 -0.299 0.000 2.455 2318 A HA 0.860 5.171 4.320 -0.015 0.000 0.300 2318 A C -1.488 176.081 177.584 -0.025 0.000 1.040 2318 A CA -0.455 51.453 52.037 -0.216 0.000 0.697 2318 A CB 1.795 20.677 19.000 -0.197 0.000 1.265 2318 A HN 0.553 nan 8.150 nan 0.000 0.407 2319 L N 1.426 122.697 121.223 0.081 0.000 2.482 2319 L HA 0.724 5.055 4.340 -0.015 0.000 0.263 2319 L C -0.819 176.141 176.870 0.150 0.000 0.957 2319 L CA -0.076 54.847 54.840 0.139 0.000 0.836 2319 L CB 1.961 44.164 42.059 0.240 0.000 1.324 2319 L HN 0.797 nan 8.230 nan 0.000 0.406 2320 R N 5.617 126.160 120.500 0.071 0.000 2.561 2320 R HA 0.868 5.199 4.340 -0.015 0.000 0.297 2320 R C -0.894 175.390 176.300 -0.026 0.000 0.969 2320 R CA -0.628 55.494 56.100 0.037 0.000 0.879 2320 R CB 2.109 32.427 30.300 0.030 0.000 1.178 2320 R HN 0.861 nan 8.270 nan 0.000 0.445 2321 M N -0.372 119.205 119.600 -0.039 0.000 2.951 2321 M HA 0.685 5.156 4.480 -0.015 0.000 0.274 2321 M C -1.442 174.827 176.300 -0.051 0.000 1.298 2321 M CA -0.949 54.308 55.300 -0.071 0.000 0.799 2321 M CB 2.511 35.045 32.600 -0.109 0.000 1.680 2321 M HN 0.323 nan 8.290 nan 0.000 0.455 2322 E N 0.050 120.221 120.200 -0.049 0.000 2.392 2322 E HA 0.713 5.054 4.350 -0.015 0.000 0.279 2322 E C -2.271 174.321 176.600 -0.013 0.000 0.964 2322 E CA -0.677 55.713 56.400 -0.016 0.000 0.777 2322 E CB 2.807 32.503 29.700 -0.007 0.000 1.249 2322 E HN 0.650 nan 8.360 nan 0.000 0.449 2323 V N 3.646 123.571 119.914 0.018 0.000 2.555 2323 V HA 0.538 4.649 4.120 -0.015 0.000 0.302 2323 V C -0.377 175.705 176.094 -0.021 0.000 1.038 2323 V CA -0.754 61.560 62.300 0.023 0.000 0.887 2323 V CB 1.326 33.231 31.823 0.137 0.000 0.991 2323 V HN 0.597 nan 8.190 nan 0.000 0.434 2324 L N 3.936 125.135 121.223 -0.040 0.000 2.334 2324 L HA 1.005 5.336 4.340 -0.015 0.000 0.276 2324 L C 0.664 177.487 176.870 -0.078 0.000 1.014 2324 L CA -0.040 54.770 54.840 -0.049 0.000 0.815 2324 L CB 1.718 43.761 42.059 -0.027 0.000 1.268 2324 L HN 0.915 nan 8.230 nan 0.000 0.428 2325 G N 0.706 109.453 108.800 -0.089 0.000 2.404 2325 G HA2 0.407 4.358 3.960 -0.015 0.000 0.253 2325 G HA3 0.407 4.358 3.960 -0.015 0.000 0.253 2325 G C -1.315 173.524 174.900 -0.103 0.000 1.253 2325 G CA 0.090 45.129 45.100 -0.102 0.000 0.917 2325 G HN 0.991 nan 8.290 nan 0.000 0.480 2326 C N -2.463 116.766 119.300 -0.118 0.000 3.254 2326 C HA 0.847 5.298 4.460 -0.015 0.000 0.374 2326 C C -0.757 174.167 174.990 -0.110 0.000 1.710 2326 C CA -0.814 58.146 59.018 -0.098 0.000 1.149 2326 C CB 0.956 28.661 27.740 -0.058 0.000 2.019 2326 C HN 0.909 nan 8.230 nan 0.000 0.427 2327 E N 0.776 120.929 120.200 -0.078 0.000 2.390 2327 E HA 0.541 4.883 4.350 -0.015 0.000 0.261 2327 E C 0.523 177.094 176.600 -0.050 0.000 1.076 2327 E CA 0.566 56.926 56.400 -0.067 0.000 0.905 2327 E CB 1.420 31.093 29.700 -0.045 0.000 0.984 2327 E HN 0.944 nan 8.360 nan 0.000 0.427 2328 A N 1.989 124.785 122.820 -0.041 0.000 3.934 2328 A HA 0.350 4.661 4.320 -0.015 0.000 0.163 2328 A C -0.261 177.316 177.584 -0.010 0.000 1.103 2328 A CA -0.196 51.829 52.037 -0.021 0.000 1.170 2328 A CB 0.116 19.107 19.000 -0.014 0.000 1.564 2328 A HN 0.682 nan 8.150 nan 0.000 0.705 2329 Q N 0.000 119.799 119.800 -0.001 0.000 2.315 2329 Q HA 0.000 4.331 4.340 -0.015 0.000 0.214 2329 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 2329 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 2329 Q HN 0.000 nan 8.270 nan 0.000 0.481