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 3h95_1_A DATA FIRST_RESID 143 DATA SEQUENCE QVGVAGAVFD ESTRKILVVQ DRNKLKNMWK FPGGLSEPEE DIGDTAVREV DATA SEQUENCE FEETGIKSEF RSVLSIRQQH XXXXXXXXXD MYIICRLKPY SFTINFCQEE DATA SEQUENCE CLRCEWMDLN DLAKTENTTP ITSRVARLLL YGYREGFDKI DLTVEELPAV DATA SEQUENCE YTGLFYKLYH KELPENYKTM 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 143 Q HA 0.000 nan 4.340 nan 0.000 0.214 143 Q C 0.000 176.031 176.000 0.052 0.000 1.003 143 Q CA 0.000 55.828 55.803 0.041 0.000 1.022 143 Q CB 0.000 28.757 28.738 0.032 0.000 1.108 144 V N 1.202 121.145 119.914 0.049 0.000 2.740 144 V HA 0.515 4.635 4.120 0.001 0.000 0.303 144 V C 0.389 176.508 176.094 0.041 0.000 1.054 144 V CA 0.959 63.290 62.300 0.052 0.000 1.106 144 V CB 0.909 32.758 31.823 0.043 0.000 0.957 144 V HN 0.754 nan 8.190 nan 0.000 0.486 145 G N 5.207 114.053 108.800 0.076 0.000 2.444 145 G HA2 0.537 4.498 3.960 0.001 0.000 0.268 145 G HA3 0.537 4.498 3.960 0.001 0.000 0.268 145 G C -1.000 173.685 174.900 -0.357 0.000 1.203 145 G CA -0.343 44.771 45.100 0.023 0.000 0.835 145 G HN 0.980 nan 8.290 nan 0.000 0.543 146 V N 0.488 120.163 119.914 -0.400 0.000 2.686 146 V HA 0.739 4.860 4.120 0.001 0.000 0.306 146 V C 0.173 176.052 176.094 -0.357 0.000 1.065 146 V CA -0.820 61.223 62.300 -0.429 0.000 0.894 146 V CB 1.374 33.100 31.823 -0.162 0.000 1.004 146 V HN 1.184 nan 8.190 nan 0.000 0.424 147 A N 2.562 125.175 122.820 -0.346 0.000 2.337 147 A HA 0.958 5.279 4.320 0.001 0.000 0.331 147 A C 0.153 177.717 177.584 -0.033 0.000 1.137 147 A CA -0.245 51.766 52.037 -0.043 0.000 0.807 147 A CB 1.746 20.863 19.000 0.196 0.000 1.250 147 A HN 1.264 nan 8.150 nan 0.000 0.468 148 G N 0.050 108.852 108.800 0.003 0.000 2.487 148 G HA2 0.616 4.576 3.960 0.001 0.000 0.314 148 G HA3 0.616 4.576 3.960 0.001 0.000 0.314 148 G C -0.315 174.482 174.900 -0.171 0.000 1.267 148 G CA 0.234 45.301 45.100 -0.055 0.000 0.937 148 G HN 1.398 nan 8.290 nan 0.000 0.481 149 A N 2.830 125.421 122.820 -0.382 0.000 2.444 149 A HA 0.563 4.883 4.320 0.001 0.000 0.332 149 A C -0.094 177.380 177.584 -0.184 0.000 1.430 149 A CA -0.437 51.223 52.037 -0.628 0.000 0.975 149 A CB 0.590 18.978 19.000 -1.019 0.000 1.147 149 A HN 0.710 nan 8.150 nan 0.000 0.524 150 V N 3.794 123.703 119.914 -0.009 0.000 2.339 150 V HA 0.244 4.365 4.120 0.001 0.000 0.261 150 V C -0.537 175.754 176.094 0.329 0.000 1.058 150 V CA -0.091 62.287 62.300 0.129 0.000 0.897 150 V CB -0.105 31.790 31.823 0.119 0.000 1.052 150 V HN 0.698 nan 8.190 nan 0.000 0.480 151 F N 4.421 124.433 119.950 0.103 0.000 2.426 151 F HA 0.525 5.052 4.527 0.001 0.000 0.348 151 F C 0.022 175.906 175.800 0.140 0.000 1.124 151 F CA -1.375 56.708 58.000 0.138 0.000 1.008 151 F CB 1.383 40.418 39.000 0.058 0.000 1.139 151 F HN 0.458 nan 8.300 nan 0.000 0.452 152 D N 5.410 125.560 120.400 -0.418 0.000 2.411 152 D HA 0.073 4.714 4.640 0.001 0.000 0.225 152 D C 0.941 176.713 176.300 -0.879 0.000 1.156 152 D CA -0.053 53.652 54.000 -0.492 0.000 0.874 152 D CB 0.754 41.310 40.800 -0.407 0.000 1.034 152 D HN 0.807 nan 8.370 nan 0.000 0.502 153 E N 1.265 121.082 120.200 -0.638 0.000 2.268 153 E HA -0.177 4.173 4.350 0.001 0.000 0.195 153 E C 1.365 177.902 176.600 -0.105 0.000 0.995 153 E CA 0.750 56.939 56.400 -0.352 0.000 0.836 153 E CB -0.054 29.751 29.700 0.175 0.000 0.763 153 E HN 0.342 nan 8.360 nan 0.000 0.491 154 S N 0.668 116.276 115.700 -0.155 0.000 2.470 154 S HA -0.064 4.407 4.470 0.001 0.000 0.225 154 S C 1.997 176.515 174.600 -0.136 0.000 1.006 154 S CA 0.946 59.086 58.200 -0.100 0.000 0.934 154 S CB -0.185 62.942 63.200 -0.121 0.000 0.778 154 S HN 0.425 nan 8.310 nan 0.000 0.517 155 T N -2.219 112.196 114.554 -0.232 0.000 3.003 155 T HA 0.389 4.739 4.350 0.001 0.000 0.261 155 T C 0.645 175.234 174.700 -0.185 0.000 1.003 155 T CA -0.033 61.938 62.100 -0.215 0.000 0.917 155 T CB -0.291 68.395 68.868 -0.304 0.000 1.084 155 T HN 0.382 nan 8.240 nan 0.000 0.522 156 R N 1.076 121.414 120.500 -0.269 0.000 3.651 156 R HA -0.139 4.202 4.340 0.001 0.000 0.292 156 R C -1.088 175.214 176.300 0.004 0.000 1.161 156 R CA 0.692 56.660 56.100 -0.220 0.000 0.787 156 R CB -1.557 28.597 30.300 -0.242 0.000 1.249 156 R HN 0.531 nan 8.270 nan 0.000 0.476 157 K N 0.361 120.727 120.400 -0.057 0.000 2.156 157 K HA 0.501 4.821 4.320 0.001 0.000 0.254 157 K C -0.557 176.288 176.600 0.407 0.000 0.950 157 K CA -0.939 55.437 56.287 0.149 0.000 0.849 157 K CB 1.656 34.205 32.500 0.081 0.000 1.100 157 K HN 0.089 nan 8.250 nan 0.000 0.434 158 I N 2.560 123.413 120.570 0.473 0.000 2.498 158 I HA 0.236 4.407 4.170 0.001 0.000 0.290 158 I C -1.566 174.755 176.117 0.340 0.000 1.032 158 I CA -1.115 60.478 61.300 0.487 0.000 1.073 158 I CB 1.528 39.753 38.000 0.375 0.000 1.251 158 I HN 0.463 nan 8.210 nan 0.000 0.426 159 L N 9.262 130.608 121.223 0.205 0.000 2.313 159 L HA 0.671 5.011 4.340 0.001 0.000 0.282 159 L C -0.691 176.185 176.870 0.010 0.000 1.092 159 L CA 0.085 54.807 54.840 -0.196 0.000 0.831 159 L CB 0.667 42.412 42.059 -0.523 0.000 1.159 159 L HN 0.493 nan 8.230 nan 0.000 0.442 160 V N 3.622 123.507 119.914 -0.048 0.000 3.078 160 V HA 0.912 5.032 4.120 0.001 0.000 0.311 160 V C -0.583 175.617 176.094 0.177 0.000 1.138 160 V CA -0.581 61.772 62.300 0.088 0.000 1.007 160 V CB 1.646 33.492 31.823 0.038 0.000 1.045 160 V HN 0.701 nan 8.190 nan 0.000 0.432 161 V N -0.154 119.906 119.914 0.243 0.000 3.040 161 V HA 0.725 4.845 4.120 0.001 0.000 0.312 161 V C -0.840 175.253 176.094 -0.002 0.000 1.115 161 V CA -0.652 61.722 62.300 0.123 0.000 0.998 161 V CB 1.869 33.683 31.823 -0.015 0.000 1.042 161 V HN 1.039 nan 8.190 nan 0.000 0.433 162 Q N 1.393 121.016 119.800 -0.294 0.000 2.322 162 Q HA 0.440 4.780 4.340 0.001 0.000 0.265 162 Q C -1.324 174.509 176.000 -0.278 0.000 0.985 162 Q CA -0.722 54.819 55.803 -0.437 0.000 0.849 162 Q CB 1.980 30.282 28.738 -0.726 0.000 1.274 162 Q HN 0.826 nan 8.270 nan 0.000 0.449 163 D N 1.189 121.468 120.400 -0.202 0.000 2.399 163 D HA -0.005 4.636 4.640 0.001 0.000 0.241 163 D C 0.868 177.087 176.300 -0.135 0.000 1.133 163 D CA 0.230 54.150 54.000 -0.134 0.000 0.890 163 D CB 0.924 41.665 40.800 -0.098 0.000 1.201 163 D HN 0.453 nan 8.370 nan 0.000 0.432 164 R N 1.471 121.916 120.500 -0.091 0.000 2.115 164 R HA -0.010 4.330 4.340 0.001 0.000 0.226 164 R C 0.369 176.627 176.300 -0.069 0.000 1.100 164 R CA 1.005 57.061 56.100 -0.074 0.000 0.980 164 R CB 0.265 30.547 30.300 -0.030 0.000 0.875 164 R HN 0.329 nan 8.270 nan 0.000 0.445 165 N N -0.222 118.441 118.700 -0.062 0.000 2.159 165 N HA 0.043 4.783 4.740 0.001 0.000 0.217 165 N C -0.978 174.497 175.510 -0.058 0.000 1.223 165 N CA 0.065 53.084 53.050 -0.052 0.000 0.896 165 N CB 1.346 39.812 38.487 -0.035 0.000 1.064 165 N HN 0.067 nan 8.380 nan 0.000 0.518 166 K N 0.989 121.346 120.400 -0.073 0.000 2.535 166 K HA 0.271 4.592 4.320 0.001 0.000 0.250 166 K C -0.451 176.090 176.600 -0.098 0.000 0.948 166 K CA -0.432 55.811 56.287 -0.073 0.000 0.796 166 K CB 1.332 33.795 32.500 -0.063 0.000 1.216 166 K HN -0.078 nan 8.250 nan 0.000 0.432 167 L N 4.654 125.819 121.223 -0.097 0.000 3.879 167 L HA -0.305 4.036 4.340 0.001 0.000 0.481 167 L C 1.223 177.996 176.870 -0.162 0.000 1.232 167 L CA 0.856 55.625 54.840 -0.118 0.000 0.736 167 L CB -1.102 40.889 42.059 -0.114 0.000 1.511 167 L HN 0.785 nan 8.230 nan 0.000 0.830 168 K N -1.946 118.358 120.400 -0.160 0.000 2.504 168 K HA -0.061 4.259 4.320 0.001 0.000 0.195 168 K C 1.044 177.473 176.600 -0.286 0.000 1.036 168 K CA 1.190 57.351 56.287 -0.209 0.000 0.984 168 K CB 0.076 32.478 32.500 -0.163 0.000 0.788 168 K HN 0.505 nan 8.250 nan 0.000 0.488 169 N N 0.316 118.865 118.700 -0.253 0.000 2.236 169 N HA 0.105 4.845 4.740 0.001 0.000 0.196 169 N C -0.489 174.815 175.510 -0.344 0.000 1.114 169 N CA 0.227 53.103 53.050 -0.289 0.000 0.859 169 N CB 0.501 38.885 38.487 -0.172 0.000 0.982 169 N HN 0.197 nan 8.380 nan 0.000 0.493 170 M N 0.303 119.704 119.600 -0.331 0.000 2.167 170 M HA 0.257 4.737 4.480 0.001 0.000 0.333 170 M C -0.579 175.538 176.300 -0.306 0.000 1.030 170 M CA -0.655 54.495 55.300 -0.249 0.000 0.963 170 M CB 0.568 33.081 32.600 -0.144 0.000 1.589 170 M HN -0.046 nan 8.290 nan 0.000 0.431 171 W N 3.827 125.051 121.300 -0.126 0.000 2.216 171 W HA 0.323 4.983 4.660 0.001 0.000 0.326 171 W C 0.359 176.744 176.519 -0.223 0.000 1.319 171 W CA 0.078 57.329 57.345 -0.157 0.000 1.213 171 W CB 0.651 30.026 29.460 -0.141 0.000 1.171 171 W HN 0.476 nan 8.180 nan 0.000 0.557 172 K N 1.464 121.873 120.400 0.014 0.000 2.522 172 K HA 0.469 4.789 4.320 0.001 0.000 0.275 172 K C -1.314 175.208 176.600 -0.129 0.000 1.006 172 K CA -1.216 54.970 56.287 -0.168 0.000 0.890 172 K CB 1.605 34.052 32.500 -0.089 0.000 1.475 172 K HN 0.018 nan 8.250 nan 0.000 0.441 173 F N 2.050 122.053 119.950 0.088 0.000 2.399 173 F HA 0.284 4.811 4.527 0.001 0.000 0.342 173 F C -1.736 174.108 175.800 0.074 0.000 1.106 173 F CA -2.379 55.667 58.000 0.077 0.000 1.196 173 F CB -0.150 38.903 39.000 0.088 0.000 1.163 173 F HN 0.207 nan 8.300 nan 0.000 0.547 174 P HA 0.368 nan 4.420 nan 0.000 0.268 174 P C -0.100 177.302 177.300 0.170 0.000 1.205 174 P CA -0.064 63.125 63.100 0.148 0.000 0.771 174 P CB 0.827 32.577 31.700 0.083 0.000 0.858 175 G N -0.306 108.588 108.800 0.156 0.000 2.506 175 G HA2 0.658 4.619 3.960 0.001 0.000 0.292 175 G HA3 0.658 4.619 3.960 0.001 0.000 0.292 175 G C -1.109 173.882 174.900 0.151 0.000 1.425 175 G CA -0.097 45.101 45.100 0.163 0.000 0.788 175 G HN 0.775 nan 8.290 nan 0.000 0.490 176 G N -1.628 107.251 108.800 0.131 0.000 2.325 176 G HA2 0.534 4.494 3.960 0.001 0.000 0.295 176 G HA3 0.534 4.494 3.960 0.001 0.000 0.295 176 G C -1.425 173.526 174.900 0.084 0.000 1.274 176 G CA -0.863 44.311 45.100 0.123 0.000 0.857 176 G HN 0.851 nan 8.290 nan 0.000 0.499 177 L N 1.690 122.956 121.223 0.071 0.000 2.349 177 L HA 0.473 4.813 4.340 0.001 0.000 0.275 177 L C 1.317 178.203 176.870 0.027 0.000 1.115 177 L CA -0.609 54.263 54.840 0.053 0.000 0.820 177 L CB 1.468 43.559 42.059 0.053 0.000 1.135 177 L HN 0.717 nan 8.230 nan 0.000 0.445 178 S N 1.361 117.070 115.700 0.014 0.000 2.572 178 S HA 0.207 4.677 4.470 0.001 0.000 0.279 178 S C -0.167 174.438 174.600 0.007 0.000 1.341 178 S CA -0.827 57.374 58.200 0.002 0.000 1.043 178 S CB 0.800 63.996 63.200 -0.007 0.000 0.887 178 S HN 0.577 nan 8.310 nan 0.000 0.516 179 E N 1.904 122.104 120.200 0.001 0.000 2.318 179 E HA 0.325 4.676 4.350 0.001 0.000 0.265 179 E C -2.459 174.137 176.600 -0.006 0.000 1.069 179 E CA -2.348 54.053 56.400 0.001 0.000 0.893 179 E CB 0.154 29.854 29.700 -0.001 0.000 1.076 179 E HN 0.451 nan 8.360 nan 0.000 0.414 180 P HA -0.108 nan 4.420 nan 0.000 0.262 180 P C -0.352 176.935 177.300 -0.022 0.000 1.182 180 P CA 0.729 63.824 63.100 -0.010 0.000 0.761 180 P CB 0.381 32.077 31.700 -0.006 0.000 0.795 181 E N -1.144 119.038 120.200 -0.031 0.000 4.071 181 E HA -0.225 4.126 4.350 0.001 0.000 0.355 181 E C 0.119 176.685 176.600 -0.055 0.000 0.653 181 E CA 0.980 57.352 56.400 -0.047 0.000 1.298 181 E CB -1.420 28.255 29.700 -0.042 0.000 1.712 181 E HN 0.688 nan 8.360 nan 0.000 0.416 182 E N 1.657 121.829 120.200 -0.047 0.000 2.259 182 E HA 0.100 4.451 4.350 0.001 0.000 0.281 182 E C -0.279 176.275 176.600 -0.076 0.000 1.037 182 E CA -0.393 55.974 56.400 -0.055 0.000 0.854 182 E CB 0.568 30.245 29.700 -0.039 0.000 1.051 182 E HN -0.067 nan 8.360 nan 0.000 0.409 183 D N 3.713 124.051 120.400 -0.104 0.000 2.400 183 D HA -0.052 4.589 4.640 0.001 0.000 0.238 183 D C 1.506 177.712 176.300 -0.157 0.000 1.157 183 D CA -0.139 53.773 54.000 -0.146 0.000 0.889 183 D CB 0.723 41.410 40.800 -0.189 0.000 1.199 183 D HN 0.424 nan 8.370 nan 0.000 0.436 184 I N 1.257 121.718 120.570 -0.182 0.000 2.163 184 I HA -0.188 3.983 4.170 0.001 0.000 0.243 184 I C 2.334 178.328 176.117 -0.205 0.000 1.085 184 I CA 1.450 62.661 61.300 -0.147 0.000 1.347 184 I CB -1.325 36.620 38.000 -0.092 0.000 1.044 184 I HN 0.498 nan 8.210 nan 0.000 0.408 185 G N 0.608 109.128 108.800 -0.467 0.000 2.418 185 G HA2 -0.240 3.720 3.960 0.001 0.000 0.217 185 G HA3 -0.240 3.720 3.960 0.001 0.000 0.217 185 G C 1.291 176.107 174.900 -0.141 0.000 1.158 185 G CA 0.747 45.553 45.100 -0.490 0.000 0.771 185 G HN 0.320 nan 8.290 nan 0.000 0.545 186 D N 0.288 120.599 120.400 -0.149 0.000 2.144 186 D HA -0.070 4.571 4.640 0.001 0.000 0.199 186 D C 2.715 178.999 176.300 -0.028 0.000 0.984 186 D CA 1.384 55.345 54.000 -0.064 0.000 0.834 186 D CB -0.519 40.236 40.800 -0.074 0.000 0.955 186 D HN 0.232 nan 8.370 nan 0.000 0.465 187 T N 0.812 115.342 114.554 -0.041 0.000 2.708 187 T HA -0.128 4.223 4.350 0.001 0.000 0.266 187 T C 2.057 176.761 174.700 0.007 0.000 1.037 187 T CA 1.563 63.653 62.100 -0.017 0.000 1.146 187 T CB -0.314 68.535 68.868 -0.032 0.000 0.865 187 T HN 0.200 nan 8.240 nan 0.000 0.435 188 A N 1.074 123.902 122.820 0.013 0.000 1.865 188 A HA -0.088 4.232 4.320 0.001 0.000 0.217 188 A C 2.614 180.237 177.584 0.065 0.000 1.191 188 A CA 1.640 53.703 52.037 0.044 0.000 0.623 188 A CB -1.178 17.880 19.000 0.095 0.000 0.826 188 A HN 0.341 nan 8.150 nan 0.000 0.444 189 V N 0.052 120.013 119.914 0.077 0.000 2.407 189 V HA -0.254 3.867 4.120 0.001 0.000 0.248 189 V C 2.689 178.843 176.094 0.099 0.000 1.055 189 V CA 2.357 64.710 62.300 0.089 0.000 1.049 189 V CB -0.807 31.069 31.823 0.088 0.000 0.662 189 V HN 0.682 nan 8.190 nan 0.000 0.455 190 R N -0.108 120.440 120.500 0.079 0.000 2.066 190 R HA -0.138 4.202 4.340 0.001 0.000 0.232 190 R C 2.338 178.711 176.300 0.121 0.000 1.131 190 R CA 1.499 57.661 56.100 0.103 0.000 0.955 190 R CB -0.196 30.141 30.300 0.061 0.000 0.851 190 R HN 0.472 nan 8.270 nan 0.000 0.432 191 E N 0.357 120.605 120.200 0.080 0.000 2.085 191 E HA -0.168 4.182 4.350 0.001 0.000 0.194 191 E C 2.110 178.750 176.600 0.066 0.000 0.994 191 E CA 1.353 57.794 56.400 0.068 0.000 0.801 191 E CB -0.279 29.454 29.700 0.056 0.000 0.743 191 E HN 0.221 nan 8.360 nan 0.000 0.453 192 V N 1.177 121.134 119.914 0.072 0.000 2.287 192 V HA -0.247 3.874 4.120 0.001 0.000 0.248 192 V C 2.174 178.293 176.094 0.042 0.000 1.053 192 V CA 1.904 64.234 62.300 0.050 0.000 1.027 192 V CB -0.593 31.261 31.823 0.051 0.000 0.646 192 V HN 0.151 nan 8.190 nan 0.000 0.447 193 F N 1.070 121.008 119.950 -0.020 0.000 2.134 193 F HA -0.158 4.369 4.527 0.001 0.000 0.299 193 F C 2.405 178.198 175.800 -0.011 0.000 1.097 193 F CA 2.038 60.021 58.000 -0.029 0.000 1.264 193 F CB -0.269 38.713 39.000 -0.030 0.000 1.001 193 F HN 0.214 nan 8.300 nan 0.000 0.479 194 E N -0.169 120.021 120.200 -0.016 0.000 2.077 194 E HA -0.221 4.129 4.350 0.001 0.000 0.193 194 E C 2.097 178.629 176.600 -0.113 0.000 0.989 194 E CA 1.612 57.973 56.400 -0.064 0.000 0.800 194 E CB -0.209 29.519 29.700 0.047 0.000 0.746 194 E HN 0.593 nan 8.360 nan 0.000 0.452 195 E N -0.664 119.495 120.200 -0.069 0.000 2.170 195 E HA -0.075 4.276 4.350 0.001 0.000 0.191 195 E C 1.910 178.484 176.600 -0.043 0.000 0.981 195 E CA 1.494 57.873 56.400 -0.035 0.000 0.830 195 E CB 0.310 30.008 29.700 -0.003 0.000 0.775 195 E HN 0.276 nan 8.360 nan 0.000 0.470 196 T N -4.617 109.865 114.554 -0.120 0.000 2.958 196 T HA 0.296 4.647 4.350 0.001 0.000 0.256 196 T C 1.516 176.104 174.700 -0.187 0.000 0.983 196 T CA 0.560 62.596 62.100 -0.107 0.000 0.924 196 T CB 1.050 69.836 68.868 -0.136 0.000 1.136 196 T HN 0.212 nan 8.240 nan 0.000 0.506 197 G N 1.776 110.326 108.800 -0.417 0.000 2.179 197 G HA2 -0.184 3.777 3.960 0.001 0.000 0.260 197 G HA3 -0.184 3.777 3.960 0.001 0.000 0.260 197 G C 0.001 174.783 174.900 -0.196 0.000 0.977 197 G CA 0.168 44.955 45.100 -0.521 0.000 0.641 197 G HN 0.572 nan 8.290 nan 0.000 0.533 198 I N 1.284 121.798 120.570 -0.093 0.000 2.395 198 I HA 0.315 4.485 4.170 0.001 0.000 0.289 198 I C 0.678 176.846 176.117 0.085 0.000 1.023 198 I CA -0.409 60.886 61.300 -0.008 0.000 1.350 198 I CB 1.192 39.150 38.000 -0.071 0.000 1.409 198 I HN 0.069 nan 8.210 nan 0.000 0.507 199 K N 5.002 125.333 120.400 -0.115 0.000 2.183 199 K HA 0.537 4.858 4.320 0.001 0.000 0.274 199 K C -0.116 176.146 176.600 -0.564 0.000 1.009 199 K CA -0.380 55.687 56.287 -0.367 0.000 0.888 199 K CB 1.589 33.643 32.500 -0.744 0.000 1.078 199 K HN 0.793 nan 8.250 nan 0.000 0.459 200 S N 1.550 117.127 115.700 -0.205 0.000 2.671 200 S HA 0.426 4.897 4.470 0.001 0.000 0.277 200 S C -1.227 173.524 174.600 0.252 0.000 1.165 200 S CA -1.122 57.110 58.200 0.053 0.000 0.822 200 S CB 1.944 65.171 63.200 0.047 0.000 1.150 200 S HN 0.508 nan 8.310 nan 0.000 0.479 201 E N 0.483 120.819 120.200 0.227 0.000 2.234 201 E HA 0.348 4.698 4.350 0.001 0.000 0.266 201 E C -1.390 175.294 176.600 0.140 0.000 0.877 201 E CA -0.614 55.896 56.400 0.184 0.000 0.758 201 E CB 2.051 31.828 29.700 0.128 0.000 1.170 201 E HN 0.588 nan 8.360 nan 0.000 0.415 202 F N 3.562 123.520 119.950 0.014 0.000 2.608 202 F HA -0.046 4.481 4.527 0.001 0.000 0.380 202 F C 0.992 176.776 175.800 -0.026 0.000 1.083 202 F CA 0.723 58.714 58.000 -0.014 0.000 1.266 202 F CB 0.402 39.390 39.000 -0.020 0.000 1.076 202 F HN 0.372 nan 8.300 nan 0.000 0.574 203 R N 2.550 122.567 120.500 -0.806 0.000 2.243 203 R HA 0.199 4.539 4.340 0.001 0.000 0.193 203 R C -0.044 175.682 176.300 -0.956 0.000 0.933 203 R CA 0.916 56.622 56.100 -0.657 0.000 1.105 203 R CB -0.016 30.044 30.300 -0.399 0.000 1.169 203 R HN 0.701 nan 8.270 nan 0.000 0.599 204 S N -0.997 113.976 115.700 -1.212 0.000 2.636 204 S HA 0.398 4.869 4.470 0.001 0.000 0.268 204 S C -0.794 173.553 174.600 -0.421 0.000 1.159 204 S CA -0.880 56.890 58.200 -0.717 0.000 0.815 204 S CB 1.655 64.665 63.200 -0.316 0.000 1.130 204 S HN -0.161 nan 8.310 nan 0.000 0.471 205 V N 2.176 122.083 119.914 -0.011 0.000 2.465 205 V HA 0.396 4.517 4.120 0.001 0.000 0.279 205 V C 0.638 176.742 176.094 0.017 0.000 1.045 205 V CA -0.438 61.921 62.300 0.097 0.000 0.938 205 V CB 0.917 32.892 31.823 0.254 0.000 0.986 205 V HN 0.868 nan 8.190 nan 0.000 0.467 206 L N 2.718 123.938 121.223 -0.005 0.000 2.425 206 L HA 0.318 4.659 4.340 0.001 0.000 0.215 206 L C 0.891 177.779 176.870 0.029 0.000 1.065 206 L CA 0.722 55.560 54.840 -0.003 0.000 0.842 206 L CB 0.585 42.620 42.059 -0.039 0.000 1.033 206 L HN 0.693 nan 8.230 nan 0.000 0.474 207 S N -0.969 114.747 115.700 0.026 0.000 2.552 207 S HA 0.587 5.058 4.470 0.001 0.000 0.272 207 S C -1.489 173.107 174.600 -0.008 0.000 1.150 207 S CA -0.542 57.675 58.200 0.028 0.000 0.849 207 S CB 1.431 64.666 63.200 0.058 0.000 1.113 207 S HN -0.022 nan 8.310 nan 0.000 0.458 208 I N 3.041 123.585 120.570 -0.042 0.000 2.389 208 I HA 0.548 4.718 4.170 0.001 0.000 0.288 208 I C 0.196 176.304 176.117 -0.015 0.000 0.999 208 I CA -0.309 60.932 61.300 -0.098 0.000 1.129 208 I CB 1.649 39.510 38.000 -0.232 0.000 1.288 208 I HN 0.472 nan 8.210 nan 0.000 0.444 209 R N 5.851 126.378 120.500 0.045 0.000 2.294 209 R HA 0.455 4.795 4.340 0.001 0.000 0.319 209 R C -0.856 175.470 176.300 0.044 0.000 0.984 209 R CA -0.530 55.609 56.100 0.065 0.000 0.861 209 R CB 1.169 31.551 30.300 0.137 0.000 1.104 209 R HN 0.706 nan 8.270 nan 0.000 0.451 210 Q N 4.161 123.967 119.800 0.010 0.000 2.333 210 Q HA 0.230 4.571 4.340 0.001 0.000 0.267 210 Q C -1.126 174.858 176.000 -0.026 0.000 1.012 210 Q CA -0.595 55.212 55.803 0.007 0.000 0.824 210 Q CB 1.791 30.535 28.738 0.010 0.000 1.290 210 Q HN 0.798 nan 8.270 nan 0.000 0.449 211 Q N 2.119 121.904 119.800 -0.024 0.000 3.353 211 Q HA 0.484 4.824 4.340 0.001 0.000 0.302 211 Q C -0.585 175.395 176.000 -0.033 0.000 0.991 211 Q CA -0.938 54.798 55.803 -0.112 0.000 0.827 211 Q CB 1.098 29.773 28.738 -0.106 0.000 1.694 211 Q HN 0.603 nan 8.270 nan 0.000 0.458 223 M N 0.773 120.424 119.600 0.084 0.000 2.508 223 M HA 0.474 4.955 4.480 0.001 0.000 0.327 223 M C -1.578 174.811 176.300 0.148 0.000 1.160 223 M CA -0.891 54.456 55.300 0.079 0.000 0.980 223 M CB 2.689 35.313 32.600 0.040 0.000 1.693 223 M HN 0.091 nan 8.290 nan 0.000 0.452 224 Y N 3.391 123.678 120.300 -0.022 0.000 2.361 224 Y HA 0.485 5.036 4.550 0.001 0.000 0.328 224 Y C -1.599 174.290 175.900 -0.018 0.000 1.044 224 Y CA -1.009 57.089 58.100 -0.003 0.000 1.085 224 Y CB 1.144 39.609 38.460 0.008 0.000 1.194 224 Y HN 0.454 nan 8.280 nan 0.000 0.438 225 I N 7.689 128.078 120.570 -0.303 0.000 2.354 225 I HA 0.378 4.548 4.170 0.001 0.000 0.292 225 I C -0.353 175.643 176.117 -0.202 0.000 0.989 225 I CA -0.849 60.344 61.300 -0.177 0.000 1.188 225 I CB 1.194 39.149 38.000 -0.074 0.000 1.342 225 I HN 0.572 nan 8.210 nan 0.000 0.457 226 I N 5.553 126.090 120.570 -0.055 0.000 2.339 226 I HA 0.365 4.535 4.170 0.001 0.000 0.290 226 I C -0.297 175.798 176.117 -0.036 0.000 0.994 226 I CA -0.261 61.021 61.300 -0.029 0.000 1.191 226 I CB 1.422 39.465 38.000 0.071 0.000 1.343 226 I HN 0.481 nan 8.210 nan 0.000 0.458 227 C N 5.125 124.391 119.300 -0.057 0.000 2.435 227 C HA 0.481 4.941 4.460 0.001 0.000 0.333 227 C C 0.520 175.410 174.990 -0.168 0.000 1.202 227 C CA -0.817 58.179 59.018 -0.038 0.000 1.830 227 C CB 1.507 29.331 27.740 0.139 0.000 2.326 227 C HN 0.727 nan 8.230 nan 0.000 0.507 228 R N 1.725 122.080 120.500 -0.241 0.000 2.234 228 R HA 0.604 4.945 4.340 0.001 0.000 0.324 228 R C -1.369 174.758 176.300 -0.288 0.000 1.054 228 R CA -0.272 55.661 56.100 -0.279 0.000 0.912 228 R CB 0.208 30.308 30.300 -0.332 0.000 1.030 228 R HN 0.571 nan 8.270 nan 0.000 0.455 229 L N 3.409 124.534 121.223 -0.163 0.000 2.341 229 L HA 0.478 4.818 4.340 0.001 0.000 0.267 229 L C -0.494 176.355 176.870 -0.034 0.000 1.009 229 L CA -0.481 54.308 54.840 -0.085 0.000 0.819 229 L CB 1.767 43.825 42.059 -0.002 0.000 1.323 229 L HN 0.528 nan 8.230 nan 0.000 0.425 230 K N 3.688 124.086 120.400 -0.002 0.000 2.307 230 K HA 0.552 4.872 4.320 0.001 0.000 0.263 230 K C -2.629 174.029 176.600 0.096 0.000 0.973 230 K CA -1.646 54.663 56.287 0.037 0.000 0.846 230 K CB 1.761 34.272 32.500 0.017 0.000 1.100 230 K HN 0.267 nan 8.250 nan 0.000 0.438 231 P HA 0.063 nan 4.420 nan 0.000 0.278 231 P C -0.904 176.344 177.300 -0.086 0.000 1.238 231 P CA -0.085 62.994 63.100 -0.035 0.000 0.794 231 P CB 0.265 31.966 31.700 0.001 0.000 0.955 232 Y N -0.475 119.655 120.300 -0.282 0.000 2.626 232 Y HA 0.423 4.974 4.550 0.001 0.000 0.248 232 Y C 0.149 175.811 175.900 -0.395 0.000 1.147 232 Y CA -0.630 57.308 58.100 -0.270 0.000 1.219 232 Y CB -0.041 38.379 38.460 -0.066 0.000 1.279 232 Y HN 0.325 nan 8.280 nan 0.000 0.541 233 S N -0.825 114.370 115.700 -0.842 0.000 2.634 233 S HA 0.638 5.108 4.470 0.001 0.000 0.296 233 S C -0.775 173.360 174.600 -0.775 0.000 1.104 233 S CA -0.564 57.285 58.200 -0.585 0.000 0.920 233 S CB 1.223 64.262 63.200 -0.268 0.000 1.111 233 S HN 0.160 nan 8.310 nan 0.000 0.493 234 F N -0.596 119.449 119.950 0.159 0.000 2.925 234 F HA 0.316 4.844 4.527 0.001 0.000 0.355 234 F C 0.802 176.823 175.800 0.368 0.000 1.073 234 F CA -0.435 57.735 58.000 0.283 0.000 1.127 234 F CB 0.436 39.452 39.000 0.027 0.000 1.123 234 F HN 0.464 nan 8.300 nan 0.000 0.551 235 T N 3.869 118.623 114.554 0.334 0.000 2.723 235 T HA 0.387 4.737 4.350 0.001 0.000 0.297 235 T C 0.336 175.137 174.700 0.168 0.000 0.925 235 T CA -0.060 62.186 62.100 0.243 0.000 1.030 235 T CB 0.249 69.211 68.868 0.156 0.000 0.905 235 T HN -0.045 nan 8.240 nan 0.000 0.502 236 I N 4.130 124.803 120.570 0.170 0.000 2.556 236 I HA 0.145 4.316 4.170 0.001 0.000 0.284 236 I C 0.698 176.841 176.117 0.043 0.000 1.114 236 I CA -0.085 61.261 61.300 0.077 0.000 1.418 236 I CB 0.373 38.419 38.000 0.076 0.000 1.394 236 I HN 0.521 nan 8.210 nan 0.000 0.552 237 N N 7.578 126.263 118.700 -0.025 0.000 2.690 237 N HA 0.258 4.998 4.740 0.001 0.000 0.255 237 N C -0.809 174.628 175.510 -0.121 0.000 1.195 237 N CA -0.647 52.336 53.050 -0.111 0.000 0.790 237 N CB 0.495 38.906 38.487 -0.126 0.000 1.216 237 N HN 0.344 nan 8.380 nan 0.000 0.528 238 F N 0.571 120.459 119.950 -0.103 0.000 2.380 238 F HA 0.487 5.014 4.527 0.001 0.000 0.325 238 F C 0.793 176.534 175.800 -0.098 0.000 1.136 238 F CA -1.582 56.352 58.000 -0.110 0.000 1.171 238 F CB 0.241 39.193 39.000 -0.079 0.000 1.230 238 F HN 0.259 nan 8.300 nan 0.000 0.554 239 C N 4.320 123.711 119.300 0.151 0.000 2.520 239 C HA 0.139 4.600 4.460 0.001 0.000 0.369 239 C C 1.477 176.561 174.990 0.157 0.000 1.244 239 C CA -0.253 58.803 59.018 0.065 0.000 1.677 239 C CB -1.260 26.499 27.740 0.031 0.000 2.324 239 C HN 1.022 nan 8.230 nan 0.000 0.557 240 Q N 1.769 121.599 119.800 0.049 0.000 2.224 240 Q HA -0.106 4.235 4.340 0.001 0.000 0.203 240 Q C 1.725 177.773 176.000 0.080 0.000 0.970 240 Q CA 1.381 57.234 55.803 0.083 0.000 0.865 240 Q CB 0.192 28.904 28.738 -0.045 0.000 0.922 240 Q HN 0.762 nan 8.270 nan 0.000 0.445 241 E N 0.439 120.664 120.200 0.042 0.000 2.274 241 E HA -0.129 4.221 4.350 0.001 0.000 0.194 241 E C 0.999 177.617 176.600 0.030 0.000 0.996 241 E CA 0.873 57.290 56.400 0.027 0.000 0.840 241 E CB 0.244 29.951 29.700 0.012 0.000 0.772 241 E HN 0.446 nan 8.360 nan 0.000 0.491 242 E N -0.923 119.304 120.200 0.045 0.000 2.364 242 E HA 0.065 4.415 4.350 0.001 0.000 0.203 242 E C 0.147 176.751 176.600 0.007 0.000 0.888 242 E CA -0.014 56.400 56.400 0.023 0.000 0.989 242 E CB 0.966 30.680 29.700 0.023 0.000 0.985 242 E HN 0.011 nan 8.360 nan 0.000 0.499 243 C N 0.654 119.977 119.300 0.038 0.000 2.441 243 C HA 0.382 4.842 4.460 0.001 0.000 0.318 243 C C 1.227 176.153 174.990 -0.106 0.000 1.222 243 C CA -0.858 58.121 59.018 -0.064 0.000 1.474 243 C CB 0.406 28.093 27.740 -0.088 0.000 2.125 243 C HN 0.415 nan 8.230 nan 0.000 0.479 244 L N 4.590 125.691 121.223 -0.204 0.000 2.095 244 L HA 0.423 4.764 4.340 0.001 0.000 0.204 244 L C 1.106 177.743 176.870 -0.387 0.000 1.080 244 L CA 1.692 56.417 54.840 -0.191 0.000 0.759 244 L CB -0.362 41.580 42.059 -0.195 0.000 0.914 244 L HN 0.788 nan 8.230 nan 0.000 0.439 245 R N -1.891 118.288 120.500 -0.535 0.000 2.808 245 R HA 0.542 4.882 4.340 0.001 0.000 0.272 245 R C -1.702 174.266 176.300 -0.553 0.000 0.995 245 R CA -0.532 55.229 56.100 -0.565 0.000 0.917 245 R CB 1.962 32.130 30.300 -0.220 0.000 1.217 245 R HN 0.111 nan 8.270 nan 0.000 0.471 246 C N 1.551 120.574 119.300 -0.461 0.000 2.716 246 C HA 0.467 4.927 4.460 0.001 0.000 0.366 246 C C -1.463 173.485 174.990 -0.071 0.000 1.073 246 C CA -0.250 58.654 59.018 -0.191 0.000 1.260 246 C CB 0.950 28.528 27.740 -0.270 0.000 1.755 246 C HN 0.906 nan 8.230 nan 0.000 0.475 247 E N 2.972 123.120 120.200 -0.087 0.000 2.356 247 E HA 0.308 4.659 4.350 0.001 0.000 0.275 247 E C -1.621 174.856 176.600 -0.205 0.000 0.904 247 E CA -0.475 55.851 56.400 -0.124 0.000 0.757 247 E CB 1.549 31.158 29.700 -0.153 0.000 1.232 247 E HN 0.707 nan 8.360 nan 0.000 0.442 248 W N 3.552 124.838 121.300 -0.023 0.000 2.497 248 W HA 0.253 4.913 4.660 0.001 0.000 0.354 248 W C 0.222 176.690 176.519 -0.085 0.000 1.111 248 W CA -0.342 56.990 57.345 -0.021 0.000 1.510 248 W CB 0.349 29.822 29.460 0.022 0.000 1.466 248 W HN 0.182 nan 8.180 nan 0.000 0.409 249 M N 2.877 122.523 119.600 0.078 0.000 2.314 249 M HA 0.175 4.656 4.480 0.001 0.000 0.342 249 M C 0.073 176.388 176.300 0.024 0.000 1.171 249 M CA -0.589 54.666 55.300 -0.075 0.000 1.098 249 M CB 0.856 33.266 32.600 -0.317 0.000 1.559 249 M HN 0.217 nan 8.290 nan 0.000 0.459 250 D N 2.894 123.288 120.400 -0.010 0.000 2.487 250 D HA -0.024 4.617 4.640 0.001 0.000 0.243 250 D C 0.799 177.110 176.300 0.018 0.000 1.154 250 D CA 0.028 54.035 54.000 0.012 0.000 0.876 250 D CB 0.800 41.596 40.800 -0.008 0.000 1.161 250 D HN 0.627 nan 8.370 nan 0.000 0.478 251 L N 4.666 125.928 121.223 0.064 0.000 2.079 251 L HA -0.195 4.145 4.340 0.001 0.000 0.210 251 L C 1.358 178.231 176.870 0.005 0.000 1.081 251 L CA 1.861 56.731 54.840 0.051 0.000 0.752 251 L CB -0.733 41.352 42.059 0.044 0.000 0.896 251 L HN 0.479 nan 8.230 nan 0.000 0.433 252 N N -0.259 118.442 118.700 0.001 0.000 2.223 252 N HA -0.159 4.581 4.740 0.001 0.000 0.185 252 N C 1.439 176.948 175.510 -0.002 0.000 1.016 252 N CA 1.348 54.402 53.050 0.006 0.000 0.863 252 N CB -0.321 38.177 38.487 0.018 0.000 0.983 252 N HN 0.414 nan 8.380 nan 0.000 0.429 253 D N 0.098 120.488 120.400 -0.017 0.000 2.117 253 D HA -0.072 4.569 4.640 0.001 0.000 0.198 253 D C 1.896 178.168 176.300 -0.046 0.000 0.982 253 D CA 0.427 54.406 54.000 -0.034 0.000 0.828 253 D CB -0.349 40.416 40.800 -0.057 0.000 0.967 253 D HN 0.118 nan 8.370 nan 0.000 0.464 254 L N 0.892 122.080 121.223 -0.059 0.000 2.083 254 L HA -0.061 4.280 4.340 0.001 0.000 0.209 254 L C 2.004 178.865 176.870 -0.015 0.000 1.083 254 L CA 1.509 56.316 54.840 -0.055 0.000 0.752 254 L CB -0.546 41.484 42.059 -0.048 0.000 0.899 254 L HN -0.042 nan 8.230 nan 0.000 0.433 255 A N -1.359 121.461 122.820 -0.001 0.000 2.119 255 A HA -0.122 4.199 4.320 0.001 0.000 0.217 255 A C 2.207 179.796 177.584 0.008 0.000 1.153 255 A CA 1.480 53.523 52.037 0.011 0.000 0.692 255 A CB -0.306 18.704 19.000 0.016 0.000 0.799 255 A HN 0.526 nan 8.150 nan 0.000 0.458 256 K N -1.476 118.926 120.400 0.004 0.000 2.399 256 K HA 0.076 4.396 4.320 0.001 0.000 0.196 256 K C 0.587 177.193 176.600 0.009 0.000 1.103 256 K CA 0.210 56.501 56.287 0.006 0.000 0.986 256 K CB 0.263 32.767 32.500 0.006 0.000 0.952 256 K HN 0.293 nan 8.250 nan 0.000 0.541 257 T N 1.286 115.846 114.554 0.010 0.000 2.926 257 T HA 0.003 4.354 4.350 0.001 0.000 0.307 257 T C 0.860 175.578 174.700 0.030 0.000 1.059 257 T CA 0.257 62.373 62.100 0.027 0.000 1.122 257 T CB 0.819 69.716 68.868 0.047 0.000 0.972 257 T HN 0.145 nan 8.240 nan 0.000 0.545 258 E N 2.195 122.414 120.200 0.032 0.000 2.435 258 E HA 0.019 4.369 4.350 0.001 0.000 0.195 258 E C 0.475 177.093 176.600 0.030 0.000 1.029 258 E CA 0.115 56.529 56.400 0.023 0.000 0.865 258 E CB 0.172 29.881 29.700 0.014 0.000 0.833 258 E HN 0.472 nan 8.360 nan 0.000 0.510 259 N N 1.492 120.232 118.700 0.066 0.000 3.091 259 N HA 0.038 4.778 4.740 0.001 0.000 0.301 259 N C -0.484 175.095 175.510 0.115 0.000 1.325 259 N CA 0.345 53.441 53.050 0.076 0.000 1.143 259 N CB 0.882 39.438 38.487 0.115 0.000 1.450 259 N HN -0.012 nan 8.380 nan 0.000 0.542 260 T N -1.451 113.134 114.554 0.052 0.000 2.731 260 T HA 0.354 4.705 4.350 0.001 0.000 0.300 260 T C -0.623 174.061 174.700 -0.027 0.000 1.283 260 T CA -0.505 61.608 62.100 0.022 0.000 1.005 260 T CB 1.073 69.957 68.868 0.027 0.000 1.420 260 T HN 0.217 nan 8.240 nan 0.000 0.503 261 T N 0.531 115.051 114.554 -0.056 0.000 2.918 261 T HA 0.512 4.862 4.350 0.001 0.000 0.283 261 T C -1.949 172.727 174.700 -0.041 0.000 1.001 261 T CA -1.465 60.602 62.100 -0.055 0.000 1.041 261 T CB 1.010 69.834 68.868 -0.073 0.000 1.028 261 T HN 0.292 nan 8.240 nan 0.000 0.511 262 P HA 0.001 nan 4.420 nan 0.000 0.216 262 P C 1.564 178.861 177.300 -0.005 0.000 1.150 262 P CA 0.920 64.010 63.100 -0.016 0.000 0.837 262 P CB -0.064 31.626 31.700 -0.017 0.000 0.786 263 I N -1.246 119.320 120.570 -0.007 0.000 2.179 263 I HA -0.231 3.939 4.170 0.001 0.000 0.242 263 I C 2.054 178.201 176.117 0.051 0.000 1.088 263 I CA 1.646 62.962 61.300 0.027 0.000 1.357 263 I CB -1.069 36.948 38.000 0.027 0.000 1.051 263 I HN -0.007 nan 8.210 nan 0.000 0.409 264 T N -0.491 114.051 114.554 -0.020 0.000 2.746 264 T HA -0.214 4.136 4.350 0.001 0.000 0.267 264 T C 2.089 176.775 174.700 -0.023 0.000 1.039 264 T CA 1.848 63.877 62.100 -0.117 0.000 1.142 264 T CB -0.316 68.342 68.868 -0.349 0.000 0.866 264 T HN 0.326 nan 8.240 nan 0.000 0.444 265 S N 0.826 116.515 115.700 -0.018 0.000 2.382 265 S HA -0.163 4.308 4.470 0.001 0.000 0.228 265 S C 2.200 176.827 174.600 0.044 0.000 1.027 265 S CA 1.397 59.603 58.200 0.011 0.000 0.991 265 S CB -0.219 62.982 63.200 0.002 0.000 0.823 265 S HN 0.318 nan 8.310 nan 0.000 0.469 266 R N 1.017 121.548 120.500 0.051 0.000 2.081 266 R HA 0.040 4.380 4.340 0.001 0.000 0.235 266 R C 1.994 178.350 176.300 0.093 0.000 1.131 266 R CA 2.030 58.165 56.100 0.059 0.000 0.960 266 R CB -1.206 29.125 30.300 0.051 0.000 0.856 266 R HN 0.365 nan 8.270 nan 0.000 0.436 267 V N 0.884 120.886 119.914 0.147 0.000 2.515 267 V HA -0.104 4.016 4.120 0.001 0.000 0.250 267 V C 2.348 178.551 176.094 0.181 0.000 1.058 267 V CA 1.647 64.062 62.300 0.191 0.000 1.064 267 V CB -0.833 31.185 31.823 0.325 0.000 0.675 267 V HN 0.525 nan 8.190 nan 0.000 0.461 268 A N 0.367 123.306 122.820 0.199 0.000 1.902 268 A HA -0.230 4.091 4.320 0.001 0.000 0.217 268 A C 2.374 179.991 177.584 0.055 0.000 1.181 268 A CA 1.858 53.971 52.037 0.126 0.000 0.623 268 A CB -0.444 18.613 19.000 0.096 0.000 0.818 268 A HN 0.521 nan 8.150 nan 0.000 0.443 269 R N -0.600 119.937 120.500 0.062 0.000 2.092 269 R HA 0.023 4.364 4.340 0.001 0.000 0.231 269 R C 2.056 178.409 176.300 0.089 0.000 1.119 269 R CA 1.246 57.380 56.100 0.055 0.000 0.970 269 R CB -0.511 29.811 30.300 0.036 0.000 0.864 269 R HN 0.485 nan 8.270 nan 0.000 0.440 270 L N 0.617 121.900 121.223 0.100 0.000 2.012 270 L HA -0.229 4.112 4.340 0.001 0.000 0.210 270 L C 2.354 179.308 176.870 0.140 0.000 1.073 270 L CA 1.369 56.302 54.840 0.154 0.000 0.748 270 L CB -0.435 41.698 42.059 0.123 0.000 0.891 270 L HN 0.207 nan 8.230 nan 0.000 0.431 271 L N -0.932 120.315 121.223 0.041 0.000 2.079 271 L HA -0.260 4.080 4.340 0.001 0.000 0.210 271 L C 2.502 179.338 176.870 -0.057 0.000 1.081 271 L CA 0.829 55.628 54.840 -0.069 0.000 0.752 271 L CB -0.398 41.485 42.059 -0.293 0.000 0.896 271 L HN 0.263 nan 8.230 nan 0.000 0.433 272 L N -1.273 119.948 121.223 -0.002 0.000 2.093 272 L HA -0.248 4.092 4.340 0.001 0.000 0.208 272 L C 2.420 179.399 176.870 0.183 0.000 1.085 272 L CA 1.656 56.544 54.840 0.080 0.000 0.755 272 L CB -0.738 41.367 42.059 0.077 0.000 0.904 272 L HN 0.218 nan 8.230 nan 0.000 0.435 273 Y N 0.213 120.530 120.300 0.029 0.000 2.181 273 Y HA -0.083 4.468 4.550 0.001 0.000 0.288 273 Y C 2.223 178.119 175.900 -0.007 0.000 1.146 273 Y CA 1.545 59.655 58.100 0.017 0.000 1.164 273 Y CB -0.955 37.515 38.460 0.018 0.000 0.982 273 Y HN 0.168 nan 8.280 nan 0.000 0.515 274 G N -1.235 107.517 108.800 -0.080 0.000 2.408 274 G HA2 -0.336 3.625 3.960 0.001 0.000 0.217 274 G HA3 -0.336 3.625 3.960 0.001 0.000 0.217 274 G C 1.620 176.235 174.900 -0.475 0.000 1.150 274 G CA 0.832 45.784 45.100 -0.246 0.000 0.776 274 G HN 0.564 nan 8.290 nan 0.000 0.542 275 Y N 1.529 121.630 120.300 -0.333 0.000 2.224 275 Y HA -0.041 4.509 4.550 0.001 0.000 0.289 275 Y C 2.832 178.614 175.900 -0.196 0.000 1.146 275 Y CA 1.687 59.636 58.100 -0.251 0.000 1.182 275 Y CB -0.030 38.465 38.460 0.057 0.000 0.983 275 Y HN 0.092 nan 8.280 nan 0.000 0.524 276 R N -0.261 120.129 120.500 -0.183 0.000 2.140 276 R HA 0.025 4.365 4.340 0.001 0.000 0.213 276 R C 1.323 177.499 176.300 -0.207 0.000 1.059 276 R CA 1.432 57.405 56.100 -0.212 0.000 1.000 276 R CB 0.009 30.303 30.300 -0.009 0.000 0.910 276 R HN 0.459 nan 8.270 nan 0.000 0.455 277 E N -0.365 119.702 120.200 -0.221 0.000 2.601 277 E HA 0.206 4.557 4.350 0.001 0.000 0.219 277 E C -0.097 176.337 176.600 -0.276 0.000 0.964 277 E CA 0.041 56.315 56.400 -0.209 0.000 1.050 277 E CB 1.723 31.342 29.700 -0.135 0.000 1.068 277 E HN 0.305 nan 8.360 nan 0.000 0.496 278 G N 0.954 109.534 108.800 -0.367 0.000 2.885 278 G HA2 -0.185 3.775 3.960 0.001 0.000 0.685 278 G HA3 -0.185 3.775 3.960 0.001 0.000 0.685 278 G C -0.237 174.476 174.900 -0.312 0.000 1.216 278 G CA -0.940 43.955 45.100 -0.343 0.000 0.790 278 G HN 0.036 nan 8.290 nan 0.000 0.631 279 F N 0.995 120.898 119.950 -0.078 0.000 2.451 279 F HA 0.017 4.544 4.527 0.001 0.000 0.299 279 F C 2.646 178.396 175.800 -0.084 0.000 1.101 279 F CA 1.386 59.343 58.000 -0.072 0.000 1.436 279 F CB -0.029 38.960 39.000 -0.020 0.000 1.074 279 F HN 0.691 nan 8.300 nan 0.000 0.553 280 D N 0.102 120.543 120.400 0.069 0.000 2.263 280 D HA -0.183 4.458 4.640 0.001 0.000 0.208 280 D C 1.506 177.798 176.300 -0.013 0.000 0.971 280 D CA 0.843 54.860 54.000 0.029 0.000 0.867 280 D CB -0.259 40.547 40.800 0.010 0.000 0.929 280 D HN 0.195 nan 8.370 nan 0.000 0.492 281 K N 0.795 121.139 120.400 -0.094 0.000 2.211 281 K HA -0.006 4.315 4.320 0.001 0.000 0.203 281 K C 2.329 178.899 176.600 -0.050 0.000 1.050 281 K CA 0.710 56.907 56.287 -0.150 0.000 0.945 281 K CB 0.010 32.204 32.500 -0.509 0.000 0.732 281 K HN 0.577 nan 8.250 nan 0.000 0.451 282 I N -2.781 117.780 120.570 -0.015 0.000 4.312 282 I HA 0.210 4.380 4.170 0.001 0.000 0.324 282 I C -0.403 175.747 176.117 0.054 0.000 1.298 282 I CA -0.370 60.964 61.300 0.056 0.000 1.231 282 I CB 0.352 38.402 38.000 0.084 0.000 1.152 282 I HN -0.319 nan 8.210 nan 0.000 0.421 283 D N 2.960 123.386 120.400 0.044 0.000 2.389 283 D HA 0.471 5.111 4.640 0.001 0.000 0.247 283 D C -0.529 175.786 176.300 0.025 0.000 1.128 283 D CA 0.319 54.326 54.000 0.011 0.000 0.884 283 D CB 2.062 42.858 40.800 -0.005 0.000 1.194 283 D HN 0.038 nan 8.370 nan 0.000 0.441 284 L N 1.343 122.579 121.223 0.022 0.000 2.331 284 L HA 0.385 4.725 4.340 0.001 0.000 0.275 284 L C 0.803 177.687 176.870 0.023 0.000 1.022 284 L CA -0.344 54.522 54.840 0.043 0.000 0.812 284 L CB 1.888 44.002 42.059 0.092 0.000 1.257 284 L HN 0.220 nan 8.230 nan 0.000 0.435 285 T N 1.193 115.714 114.554 -0.054 0.000 2.952 285 T HA 0.709 5.060 4.350 0.001 0.000 0.286 285 T C -1.233 173.355 174.700 -0.186 0.000 1.024 285 T CA -0.469 61.587 62.100 -0.073 0.000 1.029 285 T CB 1.481 70.270 68.868 -0.132 0.000 1.094 285 T HN 0.378 nan 8.240 nan 0.000 0.515 286 V N 2.561 122.362 119.914 -0.188 0.000 2.656 286 V HA 0.773 4.893 4.120 0.001 0.000 0.307 286 V C -0.922 174.987 176.094 -0.309 0.000 1.051 286 V CA -0.470 61.556 62.300 -0.458 0.000 0.893 286 V CB 1.630 33.105 31.823 -0.580 0.000 0.999 286 V HN 1.017 nan 8.190 nan 0.000 0.426 287 E N 3.723 123.746 120.200 -0.295 0.000 2.356 287 E HA 0.416 4.766 4.350 0.001 0.000 0.275 287 E C -1.305 175.238 176.600 -0.096 0.000 0.904 287 E CA -0.708 55.605 56.400 -0.144 0.000 0.757 287 E CB 2.162 31.829 29.700 -0.055 0.000 1.232 287 E HN 0.851 nan 8.360 nan 0.000 0.442 288 E N 3.788 123.956 120.200 -0.054 0.000 2.259 288 E HA 0.370 4.720 4.350 0.001 0.000 0.281 288 E C -1.158 175.507 176.600 0.108 0.000 1.027 288 E CA -0.323 56.086 56.400 0.014 0.000 0.838 288 E CB 0.747 30.409 29.700 -0.064 0.000 1.066 288 E HN 0.368 nan 8.360 nan 0.000 0.401 289 L N 5.961 127.308 121.223 0.207 0.000 2.388 289 L HA 0.556 4.897 4.340 0.001 0.000 0.264 289 L C -2.267 174.805 176.870 0.337 0.000 0.998 289 L CA -2.337 52.647 54.840 0.239 0.000 0.817 289 L CB 2.391 44.566 42.059 0.193 0.000 1.338 289 L HN 0.566 nan 8.230 nan 0.000 0.414 290 P HA 0.257 nan 4.420 nan 0.000 0.281 290 P C -0.918 176.435 177.300 0.089 0.000 1.249 290 P CA -0.385 62.751 63.100 0.060 0.000 0.810 290 P CB 1.457 33.148 31.700 -0.016 0.000 1.008 291 A N 2.081 124.867 122.820 -0.057 0.000 2.327 291 A HA 0.319 4.639 4.320 0.001 0.000 0.255 291 A C 1.221 178.821 177.584 0.027 0.000 1.099 291 A CA -0.217 51.872 52.037 0.087 0.000 0.801 291 A CB -0.143 18.814 19.000 -0.071 0.000 1.062 291 A HN 0.360 nan 8.150 nan 0.000 0.496 292 V N -0.798 119.176 119.914 0.099 0.000 2.806 292 V HA -0.032 4.089 4.120 0.001 0.000 0.239 292 V C 1.892 178.049 176.094 0.105 0.000 1.113 292 V CA 1.144 63.489 62.300 0.075 0.000 1.137 292 V CB -1.137 30.737 31.823 0.085 0.000 0.865 292 V HN 0.913 nan 8.190 nan 0.000 0.482 293 Y N 2.813 123.116 120.300 0.006 0.000 2.293 293 Y HA -0.013 4.537 4.550 0.001 0.000 0.291 293 Y C 1.415 177.299 175.900 -0.026 0.000 1.137 293 Y CA 1.246 59.345 58.100 -0.002 0.000 1.202 293 Y CB -0.117 38.354 38.460 0.018 0.000 0.990 293 Y HN 0.492 nan 8.280 nan 0.000 0.537 294 T N -4.698 109.825 114.554 -0.051 0.000 2.831 294 T HA 0.501 4.851 4.350 0.001 0.000 0.287 294 T C 1.056 175.648 174.700 -0.180 0.000 1.070 294 T CA -0.428 61.569 62.100 -0.171 0.000 1.010 294 T CB 0.951 69.738 68.868 -0.135 0.000 1.264 294 T HN 0.043 nan 8.240 nan 0.000 0.532 295 G N -0.026 108.654 108.800 -0.200 0.000 3.026 295 G HA2 0.307 4.268 3.960 0.001 0.000 0.208 295 G HA3 0.307 4.268 3.960 0.001 0.000 0.208 295 G C 0.496 175.161 174.900 -0.393 0.000 1.169 295 G CA -0.250 44.692 45.100 -0.262 0.000 0.788 295 G HN 0.643 nan 8.290 nan 0.000 0.533 296 L N -0.379 120.633 121.223 -0.350 0.000 2.476 296 L HA 0.458 4.798 4.340 0.001 0.000 0.255 296 L C -0.124 176.386 176.870 -0.601 0.000 1.218 296 L CA -0.384 54.234 54.840 -0.371 0.000 0.819 296 L CB 0.584 42.437 42.059 -0.343 0.000 1.119 296 L HN -0.013 nan 8.230 nan 0.000 0.485 297 F N -1.022 118.756 119.950 -0.286 0.000 2.561 297 F HA 0.526 5.054 4.527 0.001 0.000 0.321 297 F C -0.411 175.193 175.800 -0.326 0.000 1.065 297 F CA -0.527 57.335 58.000 -0.229 0.000 0.934 297 F CB 1.495 40.439 39.000 -0.093 0.000 1.215 297 F HN 0.095 nan 8.300 nan 0.000 0.471 298 Y N 0.474 120.912 120.300 0.230 0.000 2.598 298 Y HA 0.549 5.100 4.550 0.001 0.000 0.340 298 Y C -0.396 175.564 175.900 0.101 0.000 1.038 298 Y CA -1.324 56.862 58.100 0.143 0.000 1.100 298 Y CB 1.397 39.924 38.460 0.111 0.000 1.281 298 Y HN 0.191 nan 8.280 nan 0.000 0.488 299 K N 2.029 122.582 120.400 0.255 0.000 2.206 299 K HA 0.511 4.832 4.320 0.001 0.000 0.264 299 K C -1.567 175.064 176.600 0.051 0.000 0.967 299 K CA -0.765 55.559 56.287 0.061 0.000 0.844 299 K CB 2.195 34.698 32.500 0.006 0.000 1.099 299 K HN 0.520 nan 8.250 nan 0.000 0.441 300 L N 3.502 124.672 121.223 -0.089 0.000 2.356 300 L HA 0.398 4.739 4.340 0.001 0.000 0.277 300 L C -1.561 175.188 176.870 -0.201 0.000 0.996 300 L CA -0.552 54.291 54.840 0.005 0.000 0.822 300 L CB 0.891 43.017 42.059 0.112 0.000 1.256 300 L HN 0.448 nan 8.230 nan 0.000 0.413 301 Y N 4.342 124.659 120.300 0.028 0.000 2.352 301 Y HA 0.673 5.223 4.550 0.001 0.000 0.339 301 Y C -0.174 175.728 175.900 0.003 0.000 0.992 301 Y CA -0.397 57.674 58.100 -0.048 0.000 1.100 301 Y CB 1.271 39.734 38.460 0.006 0.000 1.192 301 Y HN 0.789 nan 8.280 nan 0.000 0.458 302 H N -0.864 118.296 119.070 0.150 0.000 2.950 302 H HA 0.416 4.972 4.556 0.001 0.000 0.307 302 H C -1.389 173.982 175.328 0.072 0.000 1.403 302 H CA -1.837 54.267 56.048 0.094 0.000 1.145 302 H CB 0.625 30.419 29.762 0.054 0.000 1.844 302 H HN 0.332 nan 8.280 nan 0.000 0.515 303 K N 0.711 121.263 120.400 0.253 0.000 2.485 303 K HA 0.031 4.351 4.320 0.001 0.000 0.277 303 K C -0.108 176.632 176.600 0.234 0.000 0.990 303 K CA 0.001 56.390 56.287 0.170 0.000 0.994 303 K CB 0.458 33.023 32.500 0.108 0.000 0.906 303 K HN 0.734 nan 8.250 nan 0.000 0.488 304 E N 2.922 123.193 120.200 0.117 0.000 2.465 304 E HA 0.018 4.369 4.350 0.001 0.000 0.260 304 E C -1.041 175.628 176.600 0.115 0.000 0.980 304 E CA -0.278 56.189 56.400 0.111 0.000 0.927 304 E CB 0.361 30.099 29.700 0.062 0.000 0.934 304 E HN 0.492 nan 8.360 nan 0.000 0.459 305 L N 7.687 128.998 121.223 0.146 0.000 2.287 305 L HA 0.434 4.775 4.340 0.001 0.000 0.287 305 L C -2.440 174.493 176.870 0.105 0.000 1.022 305 L CA -2.187 52.703 54.840 0.082 0.000 0.814 305 L CB 1.218 43.327 42.059 0.084 0.000 1.217 305 L HN 0.473 nan 8.230 nan 0.000 0.420 306 P HA 0.073 nan 4.420 nan 0.000 0.267 306 P C 0.305 177.717 177.300 0.186 0.000 1.200 306 P CA -0.106 63.092 63.100 0.165 0.000 0.772 306 P CB 0.604 32.440 31.700 0.227 0.000 0.855 307 E N 2.480 122.754 120.200 0.123 0.000 2.097 307 E HA -0.235 4.116 4.350 0.001 0.000 0.196 307 E C 1.524 178.173 176.600 0.082 0.000 1.000 307 E CA 1.578 58.033 56.400 0.092 0.000 0.804 307 E CB -0.573 29.163 29.700 0.060 0.000 0.740 307 E HN 0.567 nan 8.360 nan 0.000 0.454 308 N N 0.216 118.953 118.700 0.061 0.000 2.192 308 N HA -0.222 4.519 4.740 0.001 0.000 0.188 308 N C 1.696 177.168 175.510 -0.064 0.000 1.013 308 N CA 1.456 54.489 53.050 -0.028 0.000 0.863 308 N CB -0.989 37.434 38.487 -0.105 0.000 0.990 308 N HN 0.328 nan 8.380 nan 0.000 0.430 309 Y N 0.596 120.904 120.300 0.013 0.000 2.347 309 Y HA 0.212 4.762 4.550 0.001 0.000 0.294 309 Y C 2.339 178.244 175.900 0.007 0.000 1.117 309 Y CA 0.488 58.593 58.100 0.008 0.000 1.184 309 Y CB 0.032 38.495 38.460 0.005 0.000 1.047 309 Y HN -0.048 nan 8.280 nan 0.000 0.546 310 K N -0.352 120.161 120.400 0.189 0.000 2.160 310 K HA -0.176 4.144 4.320 0.001 0.000 0.206 310 K C 1.704 178.352 176.600 0.080 0.000 1.047 310 K CA 2.035 58.390 56.287 0.114 0.000 0.930 310 K CB -0.353 32.209 32.500 0.103 0.000 0.720 310 K HN 0.428 nan 8.250 nan 0.000 0.450 311 T N -2.560 112.033 114.554 0.066 0.000 3.010 311 T HA 0.182 4.532 4.350 0.001 0.000 0.257 311 T C 0.514 175.226 174.700 0.020 0.000 1.020 311 T CA -0.528 61.595 62.100 0.038 0.000 0.938 311 T CB 0.150 69.035 68.868 0.029 0.000 1.049 311 T HN -0.097 nan 8.240 nan 0.000 0.522 312 M N 0.000 119.607 119.600 0.012 0.000 2.572 312 M HA 0.000 4.480 4.480 0.001 0.000 0.227 312 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 312 M CB 0.000 32.601 32.600 0.001 0.000 1.302 312 M HN 0.000 nan 8.290 nan 0.000 0.411