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 1ypo_1_C DATA FIRST_RESID 141 DATA SEQUENCE MAPcPQDWIW HGENcYLFSS GSFNWEKSQE KcLSLDAKLL KINSTADLDF DATA SEQUENCE IQQAISYSSF PFWMGLSRRN PSYPWLWEDG SPLMPHLFRV RGAVSQTYPS DATA SEQUENCE GTcAYIQRGA VYAENcILAA FSIcQKKANL RA 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 141 M HA 0.000 nan 4.480 nan 0.000 0.227 141 M C 0.000 176.206 176.300 -0.157 0.000 1.140 141 M CA 0.000 55.231 55.300 -0.115 0.000 0.988 141 M CB 0.000 32.538 32.600 -0.104 0.000 1.302 142 A N 1.547 124.266 122.820 -0.169 0.000 2.351 142 A HA 0.755 5.075 4.320 0.001 0.000 0.257 142 A C -1.532 175.862 177.584 -0.316 0.000 1.087 142 A CA -0.794 51.107 52.037 -0.227 0.000 0.798 142 A CB 0.208 19.105 19.000 -0.172 0.000 1.033 142 A HN 0.437 nan 8.150 nan 0.000 0.488 143 P HA -0.043 nan 4.420 nan 0.000 0.215 143 P C -0.084 176.962 177.300 -0.423 0.000 1.157 143 P CA 1.103 63.797 63.100 -0.675 0.000 0.868 143 P CB 0.084 30.824 31.700 -1.601 0.000 0.788 144 c N -2.936 115.476 118.600 -0.314 0.000 2.994 144 c HA 0.543 5.114 4.570 0.001 0.000 0.304 144 c C -2.257 171.720 174.090 -0.188 0.000 1.273 144 c CA -1.547 54.648 56.329 -0.223 0.000 1.537 144 c CB 1.091 43.586 42.510 -0.024 0.000 2.001 144 c HN 0.069 nan 8.230 nan 0.000 0.471 145 P HA 0.233 nan 4.420 nan 0.000 0.275 145 P C -0.742 176.604 177.300 0.077 0.000 1.270 145 P CA -0.247 62.755 63.100 -0.164 0.000 0.791 145 P CB 0.340 31.843 31.700 -0.329 0.000 1.089 146 Q N -0.130 119.760 119.800 0.150 0.000 2.382 146 Q HA 0.121 4.461 4.340 0.001 0.000 0.229 146 Q C -0.059 176.145 176.000 0.339 0.000 1.006 146 Q CA 0.068 55.992 55.803 0.202 0.000 0.916 146 Q CB 0.276 29.094 28.738 0.134 0.000 1.235 146 Q HN 0.385 nan 8.270 nan 0.000 0.512 147 D N -1.599 118.961 120.400 0.265 0.000 2.332 147 D HA -0.176 4.464 4.640 0.001 0.000 0.166 147 D C -0.742 175.706 176.300 0.246 0.000 1.574 147 D CA 1.620 55.754 54.000 0.225 0.000 1.598 147 D CB -0.853 40.050 40.800 0.172 0.000 1.354 147 D HN 0.448 nan 8.370 nan 0.000 0.481 148 W N 0.738 122.111 121.300 0.122 0.000 1.833 148 W HA 0.606 5.266 4.660 0.000 0.000 0.390 148 W C 0.858 177.498 176.519 0.200 0.000 1.680 148 W CA -0.103 57.323 57.345 0.135 0.000 1.828 148 W CB 0.136 29.649 29.460 0.088 0.000 1.357 148 W HN -0.150 nan 8.180 nan 0.000 0.720 149 I N 0.576 121.465 120.570 0.531 0.000 2.498 149 I HA 0.148 4.318 4.170 0.001 0.000 0.290 149 I C -1.345 175.111 176.117 0.564 0.000 1.032 149 I CA -0.931 60.676 61.300 0.511 0.000 1.073 149 I CB 1.573 39.901 38.000 0.546 0.000 1.251 149 I HN 0.314 nan 8.210 nan 0.000 0.426 150 W N 7.501 128.967 121.300 0.278 0.000 2.314 150 W HA 0.464 5.125 4.660 0.001 0.000 0.310 150 W C -1.080 175.543 176.519 0.174 0.000 1.075 150 W CA -0.520 56.933 57.345 0.180 0.000 1.253 150 W CB 0.432 29.945 29.460 0.088 0.000 1.238 150 W HN 0.468 nan 8.180 nan 0.000 0.440 151 H N 5.195 124.122 119.070 -0.238 0.000 2.934 151 H HA 0.519 5.075 4.556 0.001 0.000 0.340 151 H C 0.708 175.788 175.328 -0.413 0.000 1.008 151 H CA 0.337 56.034 56.048 -0.584 0.000 1.317 151 H CB 1.076 30.281 29.762 -0.927 0.000 1.670 151 H HN 0.862 nan 8.280 nan 0.000 0.516 152 G N 3.938 112.173 108.800 -0.941 0.000 2.561 152 G HA2 -0.332 3.628 3.960 0.001 0.000 0.289 152 G HA3 -0.332 3.628 3.960 0.001 0.000 0.289 152 G C 0.560 175.363 174.900 -0.162 0.000 1.169 152 G CA 0.567 45.355 45.100 -0.520 0.000 0.980 152 G HN 0.650 nan 8.290 nan 0.000 0.550 153 E N 1.520 121.702 120.200 -0.028 0.000 2.465 153 E HA 0.213 4.563 4.350 0.001 0.000 0.195 153 E C 0.443 177.088 176.600 0.074 0.000 1.028 153 E CA -0.282 56.162 56.400 0.075 0.000 0.899 153 E CB 0.169 29.885 29.700 0.027 0.000 1.032 153 E HN 0.322 nan 8.360 nan 0.000 0.468 154 N N -0.392 118.349 118.700 0.068 0.000 2.653 154 N HA 0.420 5.161 4.740 0.001 0.000 0.294 154 N C -1.118 174.370 175.510 -0.036 0.000 1.305 154 N CA -0.473 52.538 53.050 -0.064 0.000 0.827 154 N CB 1.741 40.083 38.487 -0.243 0.000 1.415 154 N HN -0.085 nan 8.380 nan 0.000 0.546 155 c N 1.161 119.591 118.600 -0.283 0.000 2.482 155 c HA 0.566 5.136 4.570 0.001 0.000 0.317 155 c C -1.119 172.867 174.090 -0.174 0.000 1.197 155 c CA -0.797 55.502 56.329 -0.051 0.000 1.432 155 c CB -0.544 41.925 42.510 -0.068 0.000 2.062 155 c HN 0.585 nan 8.230 nan 0.000 0.471 156 Y N 2.230 122.769 120.300 0.399 0.000 2.485 156 Y HA 0.789 5.340 4.550 0.001 0.000 0.345 156 Y C -0.235 175.624 175.900 -0.069 0.000 0.998 156 Y CA -1.074 57.116 58.100 0.149 0.000 1.059 156 Y CB 1.305 39.731 38.460 -0.057 0.000 1.234 156 Y HN 0.503 nan 8.280 nan 0.000 0.461 157 L N 3.004 124.008 121.223 -0.365 0.000 2.410 157 L HA 0.601 4.942 4.340 0.001 0.000 0.270 157 L C -1.898 174.644 176.870 -0.547 0.000 0.983 157 L CA -0.816 53.606 54.840 -0.696 0.000 0.822 157 L CB 0.882 42.009 42.059 -1.553 0.000 1.285 157 L HN 0.476 nan 8.230 nan 0.000 0.409 158 F N 3.694 123.620 119.950 -0.039 0.000 2.368 158 F HA 0.336 4.864 4.527 0.001 0.000 0.362 158 F C 1.049 176.999 175.800 0.249 0.000 1.137 158 F CA -0.445 57.651 58.000 0.161 0.000 1.161 158 F CB 0.864 39.946 39.000 0.137 0.000 1.265 158 F HN 0.627 nan 8.300 nan 0.000 0.530 159 S N 1.165 117.099 115.700 0.391 0.000 2.817 159 S HA -0.142 4.328 4.470 0.001 0.000 0.333 159 S C 1.280 176.140 174.600 0.434 0.000 1.227 159 S CA -0.014 58.371 58.200 0.309 0.000 1.027 159 S CB 0.600 63.978 63.200 0.296 0.000 0.732 159 S HN 0.770 nan 8.310 nan 0.000 0.499 160 S N 2.971 118.836 115.700 0.276 0.000 2.489 160 S HA 0.269 4.739 4.470 0.001 0.000 0.228 160 S C 0.983 175.729 174.600 0.243 0.000 0.995 160 S CA 0.060 58.436 58.200 0.293 0.000 0.934 160 S CB -0.547 62.754 63.200 0.169 0.000 0.771 160 S HN 1.233 nan 8.310 nan 0.000 0.522 161 G N 0.128 108.983 108.800 0.091 0.000 2.735 161 G HA2 0.577 4.538 3.960 0.001 0.000 0.301 161 G HA3 0.577 4.538 3.960 0.001 0.000 0.301 161 G C -1.401 172.867 174.900 -1.054 0.000 1.279 161 G CA -0.742 44.181 45.100 -0.295 0.000 1.019 161 G HN 0.173 nan 8.290 nan 0.000 0.497 162 S N -0.487 114.254 115.700 -1.599 0.000 2.566 162 S HA 0.782 5.252 4.470 0.001 0.000 0.324 162 S C -1.302 172.490 174.600 -1.347 0.000 1.081 162 S CA -0.644 56.716 58.200 -1.399 0.000 1.105 162 S CB -0.246 62.180 63.200 -1.290 0.000 0.981 162 S HN 0.331 nan 8.310 nan 0.000 0.464 163 F N 2.027 121.841 119.950 -0.227 0.000 2.692 163 F HA 0.478 5.005 4.527 0.000 0.000 0.320 163 F C 0.232 176.118 175.800 0.143 0.000 1.123 163 F CA -1.460 56.504 58.000 -0.061 0.000 0.961 163 F CB 0.695 39.656 39.000 -0.065 0.000 1.383 163 F HN 0.541 nan 8.300 nan 0.000 0.483 164 N N -0.843 118.070 118.700 0.356 0.000 2.399 164 N HA -0.005 4.736 4.740 0.001 0.000 0.250 164 N C 0.387 176.044 175.510 0.246 0.000 1.272 164 N CA -0.573 52.713 53.050 0.393 0.000 0.928 164 N CB 0.475 39.105 38.487 0.238 0.000 1.158 164 N HN 0.816 nan 8.380 nan 0.000 0.463 165 W N 0.287 121.436 121.300 -0.251 0.000 2.308 165 W HA -0.223 4.438 4.660 0.001 0.000 0.301 165 W C 2.017 178.374 176.519 -0.270 0.000 1.220 165 W CA 1.964 58.895 57.345 -0.690 0.000 1.240 165 W CB -0.013 28.793 29.460 -1.089 0.000 1.142 165 W HN 0.830 nan 8.180 nan 0.000 0.521 166 E N -0.035 120.190 120.200 0.041 0.000 2.028 166 E HA -0.247 4.103 4.350 0.001 0.000 0.191 166 E C 2.063 178.586 176.600 -0.129 0.000 0.988 166 E CA 1.304 57.694 56.400 -0.016 0.000 0.799 166 E CB -0.154 29.596 29.700 0.083 0.000 0.755 166 E HN -0.076 nan 8.360 nan 0.000 0.447 167 K N 0.327 120.691 120.400 -0.060 0.000 2.103 167 K HA -0.054 4.267 4.320 0.001 0.000 0.207 167 K C 2.139 178.637 176.600 -0.170 0.000 1.048 167 K CA 1.380 57.613 56.287 -0.090 0.000 0.930 167 K CB -0.305 32.192 32.500 -0.005 0.000 0.716 167 K HN -0.026 nan 8.250 nan 0.000 0.444 168 S N 0.221 115.828 115.700 -0.155 0.000 2.383 168 S HA -0.169 4.301 4.470 0.001 0.000 0.227 168 S C 1.890 176.318 174.600 -0.286 0.000 1.026 168 S CA 1.145 59.245 58.200 -0.168 0.000 0.981 168 S CB -0.158 62.993 63.200 -0.081 0.000 0.818 168 S HN 0.419 nan 8.310 nan 0.000 0.472 169 Q N 1.068 120.595 119.800 -0.455 0.000 2.050 169 Q HA -0.179 4.162 4.340 0.001 0.000 0.202 169 Q C 1.887 177.750 176.000 -0.228 0.000 0.980 169 Q CA 1.511 57.046 55.803 -0.445 0.000 0.840 169 Q CB -0.096 28.299 28.738 -0.571 0.000 0.898 169 Q HN 0.593 nan 8.270 nan 0.000 0.424 170 E N 0.141 120.227 120.200 -0.189 0.000 2.051 170 E HA -0.214 4.137 4.350 0.001 0.000 0.192 170 E C 2.061 178.587 176.600 -0.122 0.000 0.991 170 E CA 1.253 57.576 56.400 -0.129 0.000 0.799 170 E CB 0.024 29.653 29.700 -0.120 0.000 0.748 170 E HN 0.132 nan 8.360 nan 0.000 0.449 171 K N 0.401 120.705 120.400 -0.160 0.000 2.152 171 K HA -0.132 4.188 4.320 0.001 0.000 0.206 171 K C 2.008 178.563 176.600 -0.075 0.000 1.048 171 K CA 1.091 57.290 56.287 -0.146 0.000 0.933 171 K CB -0.398 31.975 32.500 -0.212 0.000 0.721 171 K HN 0.168 nan 8.250 nan 0.000 0.447 172 c N -0.051 118.508 118.600 -0.068 0.000 2.466 172 c HA 0.026 4.596 4.570 0.001 0.000 0.278 172 c C 2.361 176.466 174.090 0.025 0.000 1.288 172 c CA 0.274 56.600 56.329 -0.004 0.000 1.722 172 c CB -0.845 41.656 42.510 -0.015 0.000 2.017 172 c HN 0.421 nan 8.230 nan 0.000 0.488 173 L N 1.792 123.007 121.223 -0.013 0.000 2.012 173 L HA -0.162 4.178 4.340 0.001 0.000 0.210 173 L C 2.772 179.648 176.870 0.009 0.000 1.073 173 L CA 2.098 56.937 54.840 -0.002 0.000 0.748 173 L CB -1.090 40.957 42.059 -0.020 0.000 0.891 173 L HN 0.500 nan 8.230 nan 0.000 0.431 174 S N 0.223 115.921 115.700 -0.003 0.000 2.420 174 S HA -0.170 4.301 4.470 0.001 0.000 0.237 174 S C 1.592 176.217 174.600 0.041 0.000 1.023 174 S CA 1.056 59.258 58.200 0.004 0.000 0.991 174 S CB -0.569 62.620 63.200 -0.018 0.000 0.792 174 S HN 0.467 nan 8.310 nan 0.000 0.488 175 L N 1.191 122.465 121.223 0.085 0.000 2.741 175 L HA 0.245 4.586 4.340 0.001 0.000 0.237 175 L C -0.323 176.622 176.870 0.125 0.000 1.178 175 L CA -0.117 54.828 54.840 0.175 0.000 0.973 175 L CB -0.577 41.695 42.059 0.355 0.000 1.255 175 L HN 0.133 nan 8.230 nan 0.000 0.498 176 D N 1.308 121.739 120.400 0.052 0.000 2.689 176 D HA -0.163 4.477 4.640 0.001 0.000 0.237 176 D C 0.219 176.526 176.300 0.010 0.000 1.148 176 D CA 1.047 55.050 54.000 0.006 0.000 0.656 176 D CB -0.392 40.385 40.800 -0.038 0.000 1.050 176 D HN 0.524 nan 8.370 nan 0.000 0.426 177 A N -0.120 122.738 122.820 0.064 0.000 2.533 177 A HA 0.800 5.120 4.320 0.001 0.000 0.293 177 A C -0.541 177.081 177.584 0.064 0.000 1.228 177 A CA -0.538 51.550 52.037 0.085 0.000 0.689 177 A CB 1.783 20.927 19.000 0.241 0.000 1.303 177 A HN 0.111 nan 8.150 nan 0.000 0.444 178 K N -0.172 120.268 120.400 0.067 0.000 2.466 178 K HA 0.772 5.093 4.320 0.001 0.000 0.260 178 K C -1.256 175.386 176.600 0.070 0.000 1.011 178 K CA -0.788 55.530 56.287 0.051 0.000 0.871 178 K CB 1.291 33.827 32.500 0.060 0.000 1.404 178 K HN 0.522 nan 8.250 nan 0.000 0.450 179 L N 1.808 123.065 121.223 0.057 0.000 2.461 179 L HA 0.086 4.427 4.340 0.001 0.000 0.272 179 L C 0.451 177.443 176.870 0.203 0.000 1.197 179 L CA -0.754 54.150 54.840 0.106 0.000 0.836 179 L CB 0.255 42.343 42.059 0.049 0.000 1.105 179 L HN 0.596 nan 8.230 nan 0.000 0.477 180 L N 3.841 125.210 121.223 0.243 0.000 2.605 180 L HA -0.091 4.249 4.340 0.001 0.000 0.296 180 L C -0.024 176.991 176.870 0.241 0.000 1.255 180 L CA 1.152 56.147 54.840 0.258 0.000 0.879 180 L CB -0.037 42.180 42.059 0.262 0.000 1.124 180 L HN 0.570 nan 8.230 nan 0.000 0.507 181 K N 4.608 125.022 120.400 0.023 0.000 2.507 181 K HA 0.533 4.853 4.320 0.001 0.000 0.251 181 K C -1.602 174.727 176.600 -0.451 0.000 0.943 181 K CA -0.711 55.260 56.287 -0.526 0.000 0.794 181 K CB 1.071 33.233 32.500 -0.562 0.000 1.188 181 K HN 0.519 nan 8.250 nan 0.000 0.428 182 I N 3.929 124.147 120.570 -0.587 0.000 2.307 182 I HA 0.224 4.395 4.170 0.001 0.000 0.289 182 I C 0.214 176.285 176.117 -0.078 0.000 1.021 182 I CA -0.266 60.988 61.300 -0.077 0.000 1.224 182 I CB 1.329 39.498 38.000 0.282 0.000 1.376 182 I HN 0.627 nan 8.210 nan 0.000 0.470 183 N N 2.926 121.596 118.700 -0.049 0.000 2.236 183 N HA 0.145 4.885 4.740 0.001 0.000 0.196 183 N C -0.680 174.870 175.510 0.067 0.000 1.114 183 N CA -0.066 52.977 53.050 -0.012 0.000 0.859 183 N CB 0.410 38.875 38.487 -0.038 0.000 0.982 183 N HN 0.680 nan 8.380 nan 0.000 0.493 184 S N -2.899 112.864 115.700 0.105 0.000 2.580 184 S HA 0.080 4.550 4.470 0.001 0.000 0.281 184 S C 0.826 175.509 174.600 0.139 0.000 1.129 184 S CA -0.524 57.744 58.200 0.114 0.000 0.862 184 S CB 0.539 63.787 63.200 0.080 0.000 1.090 184 S HN 0.113 nan 8.310 nan 0.000 0.451 185 T N -0.086 114.552 114.554 0.140 0.000 2.822 185 T HA -0.115 4.235 4.350 0.001 0.000 0.270 185 T C 2.049 176.811 174.700 0.104 0.000 1.064 185 T CA 1.718 63.900 62.100 0.137 0.000 1.131 185 T CB -0.967 67.971 68.868 0.116 0.000 0.858 185 T HN 1.315 nan 8.240 nan 0.000 0.483 186 A N 2.525 125.402 122.820 0.094 0.000 1.865 186 A HA -0.173 4.147 4.320 0.001 0.000 0.217 186 A C 2.250 179.909 177.584 0.126 0.000 1.191 186 A CA 1.944 54.038 52.037 0.095 0.000 0.623 186 A CB -0.938 18.110 19.000 0.080 0.000 0.826 186 A HN 0.527 nan 8.150 nan 0.000 0.444 187 D N -0.575 119.902 120.400 0.128 0.000 2.117 187 D HA -0.121 4.520 4.640 0.001 0.000 0.197 187 D C 1.809 178.159 176.300 0.083 0.000 0.987 187 D CA 1.290 55.373 54.000 0.138 0.000 0.829 187 D CB -0.440 40.437 40.800 0.128 0.000 0.961 187 D HN 0.344 nan 8.370 nan 0.000 0.460 188 L N 0.976 122.242 121.223 0.072 0.000 2.201 188 L HA -0.103 4.238 4.340 0.001 0.000 0.212 188 L C 1.298 178.149 176.870 -0.031 0.000 1.105 188 L CA 1.633 56.479 54.840 0.010 0.000 0.775 188 L CB -0.167 41.923 42.059 0.052 0.000 0.913 188 L HN -0.171 nan 8.230 nan 0.000 0.440 189 D N -1.546 118.862 120.400 0.013 0.000 2.289 189 D HA -0.141 4.500 4.640 0.001 0.000 0.207 189 D C 1.843 178.120 176.300 -0.038 0.000 0.966 189 D CA 0.680 54.673 54.000 -0.012 0.000 0.868 189 D CB 0.068 40.883 40.800 0.025 0.000 0.943 189 D HN 0.375 nan 8.370 nan 0.000 0.514 190 F N 2.049 121.887 119.950 -0.187 0.000 2.060 190 F HA -0.172 4.355 4.527 0.001 0.000 0.295 190 F C 1.989 177.597 175.800 -0.320 0.000 1.120 190 F CA 0.975 58.775 58.000 -0.333 0.000 1.205 190 F CB -0.467 38.133 39.000 -0.665 0.000 0.986 190 F HN -0.221 nan 8.300 nan 0.000 0.470 191 I N 1.030 121.221 120.570 -0.633 0.000 2.068 191 I HA -0.352 3.818 4.170 0.001 0.000 0.238 191 I C 2.481 178.292 176.117 -0.510 0.000 1.046 191 I CA 1.570 62.481 61.300 -0.648 0.000 1.306 191 I CB -1.691 36.100 38.000 -0.348 0.000 1.023 191 I HN 0.314 nan 8.210 nan 0.000 0.399 192 Q N 0.210 119.813 119.800 -0.330 0.000 2.118 192 Q HA -0.299 4.042 4.340 0.001 0.000 0.211 192 Q C 2.156 177.964 176.000 -0.319 0.000 0.998 192 Q CA 2.024 57.667 55.803 -0.267 0.000 0.872 192 Q CB -0.578 28.061 28.738 -0.165 0.000 0.925 192 Q HN 0.650 nan 8.270 nan 0.000 0.414 193 Q N -0.392 119.217 119.800 -0.318 0.000 2.079 193 Q HA -0.109 4.232 4.340 0.001 0.000 0.200 193 Q C 1.979 177.724 176.000 -0.425 0.000 0.974 193 Q CA 1.279 56.908 55.803 -0.288 0.000 0.840 193 Q CB -0.018 28.607 28.738 -0.188 0.000 0.898 193 Q HN 0.358 nan 8.270 nan 0.000 0.430 194 A N 1.524 123.982 122.820 -0.603 0.000 1.877 194 A HA -0.154 4.166 4.320 0.001 0.000 0.216 194 A C 1.859 178.841 177.584 -1.002 0.000 1.186 194 A CA 1.609 53.227 52.037 -0.698 0.000 0.620 194 A CB -0.701 17.824 19.000 -0.791 0.000 0.822 194 A HN 0.630 nan 8.150 nan 0.000 0.443 195 I N -1.692 118.308 120.570 -0.951 0.000 3.855 195 I HA 0.131 4.301 4.170 0.001 0.000 0.327 195 I C 1.564 177.229 176.117 -0.753 0.000 1.359 195 I CA 0.808 61.497 61.300 -1.019 0.000 1.142 195 I CB -0.120 37.383 38.000 -0.828 0.000 1.041 195 I HN 0.224 nan 8.210 nan 0.000 0.403 196 S N 1.775 117.068 115.700 -0.678 0.000 2.440 196 S HA -0.239 4.231 4.470 0.001 0.000 0.238 196 S C 1.582 176.017 174.600 -0.276 0.000 1.010 196 S CA 1.108 59.081 58.200 -0.378 0.000 0.972 196 S CB -0.948 62.096 63.200 -0.259 0.000 0.774 196 S HN 0.801 nan 8.310 nan 0.000 0.501 197 Y N 1.180 121.382 120.300 -0.163 0.000 2.532 197 Y HA 0.645 5.195 4.550 0.001 0.000 0.283 197 Y C 0.683 176.491 175.900 -0.155 0.000 1.181 197 Y CA -1.251 56.762 58.100 -0.145 0.000 1.256 197 Y CB -1.032 37.346 38.460 -0.136 0.000 1.112 197 Y HN 0.205 nan 8.280 nan 0.000 0.521 198 S N 0.212 115.853 115.700 -0.099 0.000 2.601 198 S HA 0.351 4.822 4.470 0.001 0.000 0.271 198 S C 0.831 175.338 174.600 -0.154 0.000 1.305 198 S CA -0.229 57.931 58.200 -0.068 0.000 1.022 198 S CB 0.855 64.052 63.200 -0.005 0.000 0.940 198 S HN 0.401 nan 8.310 nan 0.000 0.525 199 S N 2.438 117.963 115.700 -0.290 0.000 2.650 199 S HA 0.408 4.878 4.470 0.001 0.000 0.240 199 S C -1.010 173.048 174.600 -0.904 0.000 1.007 199 S CA -0.301 57.565 58.200 -0.556 0.000 0.984 199 S CB -0.181 62.617 63.200 -0.670 0.000 0.910 199 S HN 0.594 nan 8.310 nan 0.000 0.509 200 F N 1.746 121.549 119.950 -0.244 0.000 2.626 200 F HA 0.527 5.054 4.527 0.001 0.000 0.311 200 F C -2.627 172.985 175.800 -0.312 0.000 1.088 200 F CA -2.304 55.523 58.000 -0.289 0.000 0.949 200 F CB 1.232 40.046 39.000 -0.311 0.000 1.322 200 F HN -0.229 nan 8.300 nan 0.000 0.461 201 P HA 0.310 nan 4.420 nan 0.000 0.277 201 P C -1.266 175.886 177.300 -0.248 0.000 1.240 201 P CA -0.070 62.890 63.100 -0.233 0.000 0.798 201 P CB 1.057 32.294 31.700 -0.772 0.000 0.979 202 F N 0.495 120.462 119.950 0.028 0.000 2.493 202 F HA 0.344 4.871 4.527 0.001 0.000 0.329 202 F C 0.502 176.468 175.800 0.278 0.000 1.126 202 F CA -0.377 57.715 58.000 0.153 0.000 0.937 202 F CB 1.079 40.199 39.000 0.201 0.000 1.146 202 F HN 0.328 nan 8.300 nan 0.000 0.442 203 W N 5.136 126.705 121.300 0.448 0.000 2.049 203 W HA 0.530 5.191 4.660 0.001 0.000 0.356 203 W C 0.108 176.890 176.519 0.438 0.000 1.323 203 W CA -0.738 56.883 57.345 0.460 0.000 1.336 203 W CB 0.888 30.586 29.460 0.396 0.000 1.176 203 W HN 0.378 nan 8.180 nan 0.000 0.623 204 M N -0.184 119.920 119.600 0.841 0.000 2.622 204 M HA 0.570 5.050 4.480 0.001 0.000 0.276 204 M C 0.553 177.327 176.300 0.790 0.000 1.265 204 M CA -0.644 55.042 55.300 0.644 0.000 0.850 204 M CB 1.410 34.334 32.600 0.541 0.000 1.720 204 M HN 0.478 nan 8.290 nan 0.000 0.465 205 G N 0.762 109.998 108.800 0.727 0.000 2.653 205 G HA2 0.107 4.067 3.960 0.001 0.000 0.212 205 G HA3 0.107 4.067 3.960 0.001 0.000 0.212 205 G C 0.177 175.538 174.900 0.768 0.000 1.138 205 G CA 0.192 45.794 45.100 0.835 0.000 0.782 205 G HN 0.491 nan 8.290 nan 0.000 0.535 206 L N 1.858 123.326 121.223 0.408 0.000 2.397 206 L HA 0.567 4.907 4.340 0.001 0.000 0.271 206 L C 0.249 177.063 176.870 -0.094 0.000 1.148 206 L CA -0.051 54.725 54.840 -0.106 0.000 0.825 206 L CB 1.353 43.110 42.059 -0.504 0.000 1.117 206 L HN 0.209 nan 8.230 nan 0.000 0.456 207 S N 3.809 119.497 115.700 -0.020 0.000 2.633 207 S HA 0.816 5.286 4.470 0.001 0.000 0.271 207 S C -1.194 173.360 174.600 -0.077 0.000 1.112 207 S CA -1.118 57.011 58.200 -0.118 0.000 0.828 207 S CB 1.414 64.127 63.200 -0.812 0.000 1.086 207 S HN 0.938 nan 8.310 nan 0.000 0.461 208 R N 0.102 120.445 120.500 -0.261 0.000 2.663 208 R HA 0.601 4.941 4.340 0.001 0.000 0.267 208 R C 0.498 176.553 176.300 -0.408 0.000 1.038 208 R CA -1.132 54.737 56.100 -0.385 0.000 0.886 208 R CB 1.203 31.110 30.300 -0.655 0.000 1.249 208 R HN 0.690 nan 8.270 nan 0.000 0.463 209 R N 0.845 121.026 120.500 -0.532 0.000 2.082 209 R HA -0.119 4.221 4.340 0.001 0.000 0.228 209 R C -0.187 175.917 176.300 -0.327 0.000 1.140 209 R CA 2.510 58.292 56.100 -0.531 0.000 0.920 209 R CB -0.178 29.530 30.300 -0.986 0.000 0.828 209 R HN 0.857 nan 8.270 nan 0.000 0.430 210 N N -2.511 116.020 118.700 -0.282 0.000 3.102 210 N HA 0.278 5.018 4.740 0.001 0.000 0.299 210 N C -2.527 172.903 175.510 -0.133 0.000 1.482 210 N CA -1.646 51.325 53.050 -0.131 0.000 0.785 210 N CB 0.732 39.188 38.487 -0.052 0.000 1.680 210 N HN -0.251 nan 8.380 nan 0.000 0.594 211 P HA 0.095 nan 4.420 nan 0.000 0.236 211 P C -0.044 177.195 177.300 -0.102 0.000 1.172 211 P CA 0.892 63.912 63.100 -0.134 0.000 0.759 211 P CB 0.126 31.782 31.700 -0.073 0.000 0.843 212 S N -2.826 112.859 115.700 -0.026 0.000 2.524 212 S HA 0.146 4.616 4.470 0.001 0.000 0.215 212 S C 0.177 174.715 174.600 -0.104 0.000 0.986 212 S CA -0.047 58.121 58.200 -0.054 0.000 0.911 212 S CB -0.201 62.970 63.200 -0.048 0.000 0.805 212 S HN 0.108 nan 8.310 nan 0.000 0.501 213 Y N 2.865 123.035 120.300 -0.217 0.000 2.342 213 Y HA 0.420 4.971 4.550 0.001 0.000 0.334 213 Y C -2.186 173.537 175.900 -0.295 0.000 1.067 213 Y CA -2.793 55.178 58.100 -0.215 0.000 1.128 213 Y CB 0.458 38.791 38.460 -0.211 0.000 1.200 213 Y HN 0.037 nan 8.280 nan 0.000 0.464 214 P HA -0.044 nan 4.420 nan 0.000 0.272 214 P C -0.985 176.243 177.300 -0.120 0.000 1.223 214 P CA -0.385 62.647 63.100 -0.114 0.000 0.784 214 P CB 0.802 32.480 31.700 -0.038 0.000 0.923 215 W N 1.676 122.919 121.300 -0.094 0.000 2.251 215 W HA 0.297 4.957 4.660 0.001 0.000 0.327 215 W C 0.258 176.649 176.519 -0.214 0.000 1.361 215 W CA -0.094 57.144 57.345 -0.178 0.000 1.234 215 W CB 0.152 29.465 29.460 -0.245 0.000 1.212 215 W HN 0.119 nan 8.180 nan 0.000 0.557 216 L N 2.635 123.882 121.223 0.040 0.000 2.388 216 L HA 0.516 4.856 4.340 0.001 0.000 0.264 216 L C -0.438 176.403 176.870 -0.049 0.000 0.998 216 L CA -1.148 53.687 54.840 -0.009 0.000 0.817 216 L CB 1.413 43.517 42.059 0.075 0.000 1.338 216 L HN 0.448 nan 8.230 nan 0.000 0.414 217 W N 0.617 122.033 121.300 0.194 0.000 2.089 217 W HA 0.283 4.943 4.660 0.001 0.000 0.362 217 W C 1.476 178.127 176.519 0.220 0.000 1.362 217 W CA -0.267 57.209 57.345 0.219 0.000 1.460 217 W CB 0.483 30.057 29.460 0.190 0.000 1.204 217 W HN 0.562 nan 8.180 nan 0.000 0.657 218 E N 0.516 121.040 120.200 0.541 0.000 2.049 218 E HA -0.305 4.045 4.350 0.001 0.000 0.198 218 E C 1.555 178.323 176.600 0.280 0.000 1.007 218 E CA 1.980 58.615 56.400 0.391 0.000 0.809 218 E CB -0.267 29.624 29.700 0.319 0.000 0.749 218 E HN 0.543 nan 8.360 nan 0.000 0.450 219 D N -0.946 119.612 120.400 0.263 0.000 2.389 219 D HA -0.086 4.555 4.640 0.001 0.000 0.221 219 D C 1.297 177.707 176.300 0.183 0.000 0.974 219 D CA 1.080 55.192 54.000 0.187 0.000 0.923 219 D CB -0.172 40.719 40.800 0.150 0.000 0.892 219 D HN 0.342 nan 8.370 nan 0.000 0.518 220 G N -0.411 108.524 108.800 0.225 0.000 2.195 220 G HA2 -0.294 3.666 3.960 0.001 0.000 0.246 220 G HA3 -0.294 3.666 3.960 0.001 0.000 0.246 220 G C 0.451 175.467 174.900 0.194 0.000 0.984 220 G CA 0.396 45.605 45.100 0.181 0.000 0.633 220 G HN 0.936 nan 8.290 nan 0.000 0.525 221 S N 1.615 117.465 115.700 0.250 0.000 2.585 221 S HA 0.645 5.116 4.470 0.001 0.000 0.273 221 S C -1.560 173.240 174.600 0.333 0.000 1.339 221 S CA -0.380 57.975 58.200 0.258 0.000 1.028 221 S CB 2.144 65.496 63.200 0.253 0.000 0.906 221 S HN 0.464 nan 8.310 nan 0.000 0.528 222 P HA 0.269 nan 4.420 nan 0.000 0.278 222 P C -0.647 176.820 177.300 0.278 0.000 1.258 222 P CA -0.800 62.417 63.100 0.195 0.000 0.811 222 P CB 0.547 32.320 31.700 0.123 0.000 1.063 223 L N 2.039 123.327 121.223 0.107 0.000 2.367 223 L HA 0.236 4.576 4.340 0.001 0.000 0.275 223 L C 0.103 177.035 176.870 0.104 0.000 1.129 223 L CA 0.217 55.124 54.840 0.113 0.000 0.839 223 L CB -0.274 41.683 42.059 -0.170 0.000 1.133 223 L HN 0.242 nan 8.230 nan 0.000 0.453 224 M N 7.049 126.740 119.600 0.151 0.000 2.274 224 M HA 0.407 4.888 4.480 0.001 0.000 0.344 224 M C -2.083 174.183 176.300 -0.056 0.000 1.161 224 M CA -2.187 53.150 55.300 0.061 0.000 1.126 224 M CB 0.526 33.188 32.600 0.103 0.000 1.522 224 M HN 0.492 nan 8.290 nan 0.000 0.461 225 P HA 0.070 nan 4.420 nan 0.000 0.272 225 P C -0.392 176.774 177.300 -0.224 0.000 1.230 225 P CA 0.290 63.214 63.100 -0.293 0.000 0.788 225 P CB 0.317 31.764 31.700 -0.423 0.000 0.949 226 H N -1.239 117.803 119.070 -0.047 0.000 3.080 226 H HA -0.126 4.431 4.556 0.001 0.000 0.254 226 H C 0.977 176.304 175.328 -0.002 0.000 1.179 226 H CA 0.679 56.715 56.048 -0.019 0.000 1.144 226 H CB -2.012 27.752 29.762 0.003 0.000 1.261 226 H HN 0.376 nan 8.280 nan 0.000 0.333 227 L N -0.864 120.366 121.223 0.012 0.000 2.189 227 L HA 0.137 4.477 4.340 0.001 0.000 0.199 227 L C 0.808 177.803 176.870 0.207 0.000 1.074 227 L CA 1.321 56.217 54.840 0.092 0.000 0.783 227 L CB 0.208 42.290 42.059 0.038 0.000 0.955 227 L HN 0.153 nan 8.230 nan 0.000 0.460 228 F N -2.730 117.237 119.950 0.029 0.000 2.744 228 F HA 0.455 4.982 4.527 0.001 0.000 0.311 228 F C -0.731 175.030 175.800 -0.065 0.000 1.144 228 F CA -1.447 56.544 58.000 -0.016 0.000 0.938 228 F CB 1.082 40.070 39.000 -0.020 0.000 1.292 228 F HN -0.290 nan 8.300 nan 0.000 0.444 229 R N 2.401 122.965 120.500 0.107 0.000 2.288 229 R HA 0.691 5.032 4.340 0.001 0.000 0.326 229 R C -1.537 174.768 176.300 0.008 0.000 0.959 229 R CA -0.720 55.373 56.100 -0.011 0.000 0.834 229 R CB 1.519 31.808 30.300 -0.017 0.000 1.157 229 R HN 0.753 nan 8.270 nan 0.000 0.470 230 V N 5.786 125.668 119.914 -0.053 0.000 2.540 230 V HA 0.037 4.157 4.120 0.001 0.000 0.297 230 V C 0.808 176.835 176.094 -0.113 0.000 1.024 230 V CA 0.347 62.571 62.300 -0.128 0.000 1.105 230 V CB 0.670 32.290 31.823 -0.338 0.000 0.938 230 V HN 0.795 nan 8.190 nan 0.000 0.482 231 R N 2.550 122.902 120.500 -0.246 0.000 2.745 231 R HA 0.791 5.131 4.340 0.001 0.000 0.214 231 R C 1.041 177.271 176.300 -0.117 0.000 1.456 231 R CA 0.525 56.466 56.100 -0.266 0.000 0.974 231 R CB -0.293 29.651 30.300 -0.593 0.000 2.210 231 R HN 1.053 nan 8.270 nan 0.000 0.520 232 G N -0.220 108.559 108.800 -0.036 0.000 2.569 232 G HA2 -0.214 3.746 3.960 0.001 0.000 0.259 232 G HA3 -0.214 3.746 3.960 0.001 0.000 0.259 232 G C -0.505 174.504 174.900 0.182 0.000 1.263 232 G CA -0.179 45.055 45.100 0.223 0.000 0.928 232 G HN 0.799 nan 8.290 nan 0.000 0.572 233 A N 0.179 123.136 122.820 0.228 0.000 3.030 233 A HA 0.520 4.841 4.320 0.001 0.000 0.273 233 A C 1.570 179.300 177.584 0.243 0.000 1.841 233 A CA 0.932 53.106 52.037 0.229 0.000 1.479 233 A CB -0.796 18.382 19.000 0.297 0.000 1.048 233 A HN 2.183 nan 8.150 nan 0.000 0.612 234 V N 0.049 120.078 119.914 0.192 0.000 3.620 234 V HA 0.038 4.159 4.120 0.001 0.000 0.286 234 V C 1.249 177.415 176.094 0.119 0.000 1.288 234 V CA 1.185 63.605 62.300 0.200 0.000 1.178 234 V CB -1.073 30.868 31.823 0.198 0.000 0.986 234 V HN 0.827 nan 8.190 nan 0.000 0.431 235 S N -1.830 113.930 115.700 0.101 0.000 2.593 235 S HA 0.265 4.735 4.470 0.001 0.000 0.235 235 S C 0.831 175.434 174.600 0.006 0.000 1.059 235 S CA -0.399 57.827 58.200 0.042 0.000 0.953 235 S CB 0.095 63.316 63.200 0.035 0.000 0.897 235 S HN 0.535 nan 8.310 nan 0.000 0.507 236 Q N 1.636 121.445 119.800 0.016 0.000 2.526 236 Q HA 0.615 4.955 4.340 0.001 0.000 0.207 236 Q C -0.462 175.411 176.000 -0.211 0.000 1.078 236 Q CA 0.347 56.062 55.803 -0.146 0.000 1.041 236 Q CB 0.401 28.970 28.738 -0.281 0.000 1.228 236 Q HN 0.264 nan 8.270 nan 0.000 0.603 237 T N -0.056 114.225 114.554 -0.454 0.000 2.906 237 T HA 0.666 5.017 4.350 0.001 0.000 0.295 237 T C -1.502 172.836 174.700 -0.603 0.000 1.061 237 T CA -0.573 61.336 62.100 -0.319 0.000 1.000 237 T CB 0.606 69.365 68.868 -0.181 0.000 1.103 237 T HN 0.334 nan 8.240 nan 0.000 0.486 238 Y N 0.503 120.788 120.300 -0.025 0.000 2.470 238 Y HA 0.341 4.892 4.550 0.001 0.000 0.341 238 Y C -2.016 173.868 175.900 -0.027 0.000 1.021 238 Y CA -2.176 55.919 58.100 -0.008 0.000 1.025 238 Y CB 1.536 40.006 38.460 0.016 0.000 1.266 238 Y HN 0.409 nan 8.280 nan 0.000 0.448 239 P HA -0.234 nan 4.420 nan 0.000 0.216 239 P C 1.195 178.522 177.300 0.045 0.000 1.157 239 P CA 2.537 65.672 63.100 0.058 0.000 0.880 239 P CB 0.204 31.941 31.700 0.062 0.000 0.791 240 S N -2.388 113.355 115.700 0.071 0.000 2.562 240 S HA 0.374 4.845 4.470 0.001 0.000 0.221 240 S C 1.085 175.676 174.600 -0.015 0.000 0.975 240 S CA 0.223 58.443 58.200 0.032 0.000 0.918 240 S CB -0.808 62.420 63.200 0.046 0.000 0.772 240 S HN 0.444 nan 8.310 nan 0.000 0.531 241 G N 0.103 108.910 108.800 0.012 0.000 2.603 241 G HA2 0.009 3.969 3.960 0.001 0.000 0.686 241 G HA3 0.009 3.969 3.960 0.001 0.000 0.686 241 G C -0.724 174.155 174.900 -0.036 0.000 1.286 241 G CA -0.624 44.442 45.100 -0.058 0.000 0.871 241 G HN 0.394 nan 8.290 nan 0.000 0.568 242 T N 0.495 115.005 114.554 -0.073 0.000 2.758 242 T HA 0.587 4.937 4.350 0.001 0.000 0.285 242 T C 0.168 174.824 174.700 -0.072 0.000 0.981 242 T CA -0.033 62.061 62.100 -0.011 0.000 0.965 242 T CB 0.965 69.885 68.868 0.087 0.000 0.927 242 T HN 0.834 nan 8.240 nan 0.000 0.448 243 c N 2.412 120.952 118.600 -0.100 0.000 2.486 243 c HA 0.947 5.518 4.570 0.001 0.000 0.348 243 c C 0.519 174.720 174.090 0.184 0.000 1.203 243 c CA -0.789 55.361 56.329 -0.298 0.000 1.911 243 c CB 1.086 42.937 42.510 -1.098 0.000 2.340 243 c HN 1.000 nan 8.230 nan 0.000 0.511 244 A N 0.751 123.666 122.820 0.158 0.000 2.331 244 A HA 0.829 5.150 4.320 0.001 0.000 0.320 244 A C -0.984 176.943 177.584 0.572 0.000 1.138 244 A CA -0.352 51.804 52.037 0.198 0.000 0.790 244 A CB 0.530 19.385 19.000 -0.241 0.000 1.206 244 A HN 0.957 nan 8.150 nan 0.000 0.470 245 Y N 0.704 121.267 120.300 0.437 0.000 2.686 245 Y HA 0.827 5.378 4.550 0.001 0.000 0.330 245 Y C -0.587 175.421 175.900 0.181 0.000 1.082 245 Y CA -1.941 56.356 58.100 0.329 0.000 1.158 245 Y CB 1.278 39.673 38.460 -0.108 0.000 1.333 245 Y HN 0.676 nan 8.280 nan 0.000 0.519 246 I N 1.520 122.361 120.570 0.452 0.000 2.478 246 I HA 0.571 4.742 4.170 0.001 0.000 0.287 246 I C -1.543 174.770 176.117 0.328 0.000 1.042 246 I CA -0.391 61.068 61.300 0.266 0.000 1.067 246 I CB 1.834 39.901 38.000 0.112 0.000 1.233 246 I HN 0.982 nan 8.210 nan 0.000 0.431 247 Q N 5.414 125.381 119.800 0.278 0.000 2.633 247 Q HA 0.465 4.805 4.340 0.001 0.000 0.289 247 Q C -0.456 175.644 176.000 0.166 0.000 0.940 247 Q CA -0.690 55.220 55.803 0.179 0.000 0.785 247 Q CB 1.885 30.706 28.738 0.137 0.000 1.467 247 Q HN 0.772 nan 8.270 nan 0.000 0.401 248 R N 0.471 121.014 120.500 0.070 0.000 3.932 248 R HA -0.277 4.063 4.340 0.001 0.000 0.318 248 R C 0.590 176.936 176.300 0.077 0.000 1.219 248 R CA 1.272 57.414 56.100 0.070 0.000 0.889 248 R CB -1.868 28.499 30.300 0.112 0.000 1.309 248 R HN 1.150 nan 8.270 nan 0.000 0.537 249 G N -2.361 106.467 108.800 0.046 0.000 2.132 249 G HA2 -0.117 3.844 3.960 0.001 0.000 0.234 249 G HA3 -0.117 3.844 3.960 0.001 0.000 0.234 249 G C 0.009 174.915 174.900 0.010 0.000 0.989 249 G CA 0.093 45.198 45.100 0.007 0.000 0.676 249 G HN 0.976 nan 8.290 nan 0.000 0.522 250 A N -1.601 121.254 122.820 0.058 0.000 2.583 250 A HA 0.906 5.226 4.320 0.001 0.000 0.289 250 A C -0.707 176.862 177.584 -0.025 0.000 1.151 250 A CA -0.084 51.930 52.037 -0.039 0.000 0.695 250 A CB 1.700 20.601 19.000 -0.164 0.000 1.290 250 A HN 1.314 nan 8.150 nan 0.000 0.419 251 V N 0.872 120.669 119.914 -0.196 0.000 2.435 251 V HA 0.554 4.675 4.120 0.001 0.000 0.290 251 V C -1.260 174.649 176.094 -0.309 0.000 1.030 251 V CA -0.253 61.922 62.300 -0.209 0.000 0.881 251 V CB 0.796 32.405 31.823 -0.357 0.000 0.983 251 V HN 0.706 nan 8.190 nan 0.000 0.445 252 Y N 1.815 121.763 120.300 -0.586 0.000 2.524 252 Y HA 0.760 5.311 4.550 0.001 0.000 0.344 252 Y C 0.431 176.036 175.900 -0.493 0.000 1.012 252 Y CA -0.976 56.773 58.100 -0.585 0.000 1.068 252 Y CB 1.854 39.861 38.460 -0.754 0.000 1.249 252 Y HN 0.689 nan 8.280 nan 0.000 0.468 253 A N 1.806 124.644 122.820 0.029 0.000 2.301 253 A HA 0.700 5.020 4.320 0.001 0.000 0.298 253 A C -0.508 177.230 177.584 0.256 0.000 1.185 253 A CA -0.235 51.930 52.037 0.214 0.000 0.830 253 A CB 0.791 20.024 19.000 0.388 0.000 1.112 253 A HN 0.733 nan 8.150 nan 0.000 0.508 254 E N 1.207 121.594 120.200 0.312 0.000 2.458 254 E HA 0.267 4.617 4.350 0.001 0.000 0.278 254 E C -0.944 175.615 176.600 -0.068 0.000 1.004 254 E CA -0.727 55.809 56.400 0.226 0.000 0.823 254 E CB 1.031 31.048 29.700 0.528 0.000 1.396 254 E HN 0.562 nan 8.360 nan 0.000 0.463 255 N N 1.132 119.579 118.700 -0.421 0.000 2.452 255 N HA 0.009 4.750 4.740 0.001 0.000 0.266 255 N C 0.247 175.744 175.510 -0.020 0.000 1.175 255 N CA 0.055 52.739 53.050 -0.610 0.000 0.945 255 N CB 0.352 38.480 38.487 -0.598 0.000 1.063 255 N HN 0.555 nan 8.380 nan 0.000 0.472 256 c N 3.303 121.868 118.600 -0.058 0.000 2.460 256 c HA -0.075 4.495 4.570 0.001 0.000 0.291 256 c C 2.025 176.184 174.090 0.114 0.000 1.493 256 c CA -0.088 56.215 56.329 -0.045 0.000 1.748 256 c CB -1.862 40.545 42.510 -0.171 0.000 1.656 256 c HN 0.783 nan 8.230 nan 0.000 0.576 257 I N -2.589 118.059 120.570 0.130 0.000 3.860 257 I HA 0.248 4.419 4.170 0.001 0.000 0.319 257 I C 0.598 176.820 176.117 0.175 0.000 1.279 257 I CA 0.269 61.654 61.300 0.141 0.000 1.220 257 I CB -0.856 37.202 38.000 0.097 0.000 1.027 257 I HN 0.029 nan 8.210 nan 0.000 0.428 258 L N 2.033 123.392 121.223 0.226 0.000 2.439 258 L HA 0.549 4.890 4.340 0.001 0.000 0.269 258 L C 0.730 177.726 176.870 0.210 0.000 1.179 258 L CA -0.583 54.350 54.840 0.156 0.000 0.828 258 L CB 0.593 42.700 42.059 0.080 0.000 1.106 258 L HN 0.271 nan 8.230 nan 0.000 0.467 259 A N 2.446 125.274 122.820 0.014 0.000 2.331 259 A HA 0.756 5.076 4.320 0.001 0.000 0.283 259 A C -0.157 177.258 177.584 -0.282 0.000 1.142 259 A CA -0.023 51.969 52.037 -0.075 0.000 0.812 259 A CB 0.724 19.599 19.000 -0.208 0.000 1.074 259 A HN 0.837 nan 8.150 nan 0.000 0.497 260 A N 1.604 124.222 122.820 -0.337 0.000 2.612 260 A HA 0.699 5.020 4.320 0.001 0.000 0.293 260 A C -0.770 176.585 177.584 -0.382 0.000 1.075 260 A CA -0.653 51.041 52.037 -0.572 0.000 0.680 260 A CB 0.369 18.645 19.000 -1.207 0.000 1.279 260 A HN 0.638 nan 8.150 nan 0.000 0.411 261 F N 1.299 120.938 119.950 -0.518 0.000 2.408 261 F HA 0.560 5.087 4.527 0.000 0.000 0.303 261 F C 1.533 177.282 175.800 -0.086 0.000 1.268 261 F CA 1.401 59.158 58.000 -0.406 0.000 1.218 261 F CB 0.957 39.393 39.000 -0.941 0.000 1.283 261 F HN 0.841 nan 8.300 nan 0.000 0.545 262 S N -0.787 115.193 115.700 0.467 0.000 2.752 262 S HA 0.831 5.302 4.470 0.001 0.000 0.284 262 S C -1.247 173.765 174.600 0.687 0.000 1.189 262 S CA -0.992 57.586 58.200 0.630 0.000 0.835 262 S CB 1.810 65.271 63.200 0.436 0.000 1.192 262 S HN 0.397 nan 8.310 nan 0.000 0.506 263 I N 0.035 120.850 120.570 0.409 0.000 2.619 263 I HA 0.550 4.720 4.170 0.001 0.000 0.292 263 I C -1.040 175.135 176.117 0.097 0.000 1.100 263 I CA -0.648 60.737 61.300 0.142 0.000 1.043 263 I CB 2.064 40.063 38.000 -0.003 0.000 1.239 263 I HN 0.707 nan 8.210 nan 0.000 0.420 264 c N 3.472 122.069 118.600 -0.005 0.000 2.454 264 c HA 0.770 5.341 4.570 0.001 0.000 0.336 264 c C -0.328 173.844 174.090 0.137 0.000 1.189 264 c CA -0.471 55.894 56.329 0.060 0.000 1.877 264 c CB 1.423 43.948 42.510 0.025 0.000 2.348 264 c HN 0.871 nan 8.230 nan 0.000 0.508 265 Q N 1.780 121.664 119.800 0.141 0.000 2.379 265 Q HA 0.823 5.163 4.340 0.001 0.000 0.278 265 Q C -1.623 174.371 176.000 -0.011 0.000 1.068 265 Q CA -0.756 55.040 55.803 -0.012 0.000 0.816 265 Q CB 1.982 30.634 28.738 -0.144 0.000 1.387 265 Q HN 0.834 nan 8.270 nan 0.000 0.413 266 K N 0.053 120.382 120.400 -0.119 0.000 2.568 266 K HA 0.508 4.828 4.320 0.001 0.000 0.273 266 K C -1.441 175.060 176.600 -0.165 0.000 0.951 266 K CA -1.287 54.924 56.287 -0.127 0.000 0.854 266 K CB 1.320 33.727 32.500 -0.155 0.000 1.424 266 K HN 0.484 nan 8.250 nan 0.000 0.427 267 K N 0.725 121.053 120.400 -0.120 0.000 2.355 267 K HA 0.441 4.761 4.320 0.001 0.000 0.270 267 K C 0.031 176.566 176.600 -0.109 0.000 1.003 267 K CA -0.271 55.962 56.287 -0.090 0.000 0.957 267 K CB 0.485 32.948 32.500 -0.062 0.000 0.939 267 K HN 0.738 nan 8.250 nan 0.000 0.482 268 A N 2.111 124.895 122.820 -0.060 0.000 2.257 268 A HA 0.369 4.689 4.320 0.001 0.000 0.290 268 A C -0.459 177.053 177.584 -0.121 0.000 1.201 268 A CA -0.828 51.146 52.037 -0.105 0.000 0.863 268 A CB 0.210 19.180 19.000 -0.051 0.000 1.256 268 A HN 0.758 nan 8.150 nan 0.000 0.506 269 N N -0.103 118.489 118.700 -0.181 0.000 2.434 269 N HA 0.652 5.393 4.740 0.001 0.000 0.272 269 N C -0.970 174.454 175.510 -0.142 0.000 1.040 269 N CA 0.230 53.187 53.050 -0.154 0.000 0.956 269 N CB 0.913 39.295 38.487 -0.175 0.000 1.108 269 N HN 0.520 nan 8.380 nan 0.000 0.481 270 L N 0.920 122.092 121.223 -0.086 0.000 2.940 270 L HA 0.413 4.753 4.340 0.001 0.000 0.270 270 L C 0.446 177.293 176.870 -0.039 0.000 1.030 270 L CA -0.615 54.192 54.840 -0.055 0.000 0.928 270 L CB 1.918 43.973 42.059 -0.007 0.000 1.506 270 L HN 0.352 nan 8.230 nan 0.000 0.405 271 R N 0.329 120.813 120.500 -0.026 0.000 2.549 271 R HA 0.498 4.838 4.340 0.001 0.000 0.399 271 R C 0.293 176.586 176.300 -0.012 0.000 0.964 271 R CA 0.281 56.368 56.100 -0.022 0.000 1.173 271 R CB 1.506 31.790 30.300 -0.027 0.000 1.535 271 R HN 0.755 nan 8.270 nan 0.000 0.551 272 A N 0.000 122.817 122.820 -0.005 0.000 2.254 272 A HA 0.000 4.320 4.320 0.001 0.000 0.244 272 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 272 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 272 A HN 0.000 nan 8.150 nan 0.000 0.486