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 2hcd_1_A DATA FIRST_RESID 154 DATA SEQUENCE HMLSDEQMQI INSLVEAHHK TYDDSYSDFV RFRPPVRXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXRLS DATA SEQUENCE MLPHLADLVS YSIQKVIGFA KMIPGFRDLT AEDQIALLKS SAIEIIMLRS DATA SEQUENCE NQSFSLEDMS WSCGGPDFKY CINDVTKAGH TLELLEPLVK FQVGLKKLKL DATA SEQUENCE HEEEHVLLMA ICLLSPDRPG VQDHVRIEAL QDRLCDVLQA YIRIQHPGGR DATA SEQUENCE LLYAKMIQKL ADLRSLNEEH SKQYRSLSFQ PEHSMQLTPL VLEVFGSEV 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 154 H HA 0.000 nan 4.556 nan 0.000 0.296 154 H C 0.000 175.318 175.328 -0.017 0.000 0.993 154 H CA 0.000 56.038 56.048 -0.017 0.000 1.023 154 H CB 0.000 29.754 29.762 -0.013 0.000 1.292 155 M N 1.344 120.996 119.600 0.087 0.000 2.333 155 M HA 0.274 4.753 4.480 -0.002 0.000 0.286 155 M C -1.631 174.690 176.300 0.035 0.000 1.113 155 M CA -0.728 54.604 55.300 0.055 0.000 0.959 155 M CB 1.666 34.298 32.600 0.054 0.000 1.776 155 M HN -0.093 nan 8.290 nan 0.000 0.492 156 L N 3.164 124.406 121.223 0.033 0.000 2.483 156 L HA 0.339 4.678 4.340 -0.002 0.000 0.276 156 L C 0.508 177.400 176.870 0.036 0.000 1.213 156 L CA 0.747 55.611 54.840 0.039 0.000 0.843 156 L CB 1.083 43.180 42.059 0.063 0.000 1.107 156 L HN 0.804 nan 8.230 nan 0.000 0.487 157 S N 0.276 115.995 115.700 0.032 0.000 2.713 157 S HA 0.361 4.830 4.470 -0.002 0.000 0.283 157 S C 0.581 175.199 174.600 0.029 0.000 1.161 157 S CA -0.654 57.562 58.200 0.027 0.000 0.999 157 S CB 1.002 64.214 63.200 0.020 0.000 1.039 157 S HN 0.601 nan 8.310 nan 0.000 0.548 158 D N 0.863 121.278 120.400 0.024 0.000 2.087 158 D HA -0.142 4.497 4.640 -0.002 0.000 0.192 158 D C 1.793 178.107 176.300 0.023 0.000 0.993 158 D CA 1.812 55.826 54.000 0.024 0.000 0.828 158 D CB -0.231 40.580 40.800 0.019 0.000 0.968 158 D HN 0.830 nan 8.370 nan 0.000 0.448 159 E N 0.255 120.466 120.200 0.018 0.000 2.147 159 E HA -0.309 4.040 4.350 -0.002 0.000 0.199 159 E C 1.916 178.527 176.600 0.018 0.000 1.005 159 E CA 1.306 57.715 56.400 0.015 0.000 0.810 159 E CB 0.047 29.753 29.700 0.011 0.000 0.736 159 E HN 0.428 nan 8.360 nan 0.000 0.460 160 Q N -0.056 119.759 119.800 0.025 0.000 1.990 160 Q HA -0.162 4.177 4.340 -0.002 0.000 0.200 160 Q C 2.367 178.392 176.000 0.042 0.000 0.980 160 Q CA 1.527 57.350 55.803 0.033 0.000 0.832 160 Q CB -0.349 28.414 28.738 0.042 0.000 0.897 160 Q HN 0.365 nan 8.270 nan 0.000 0.427 161 M N 1.019 120.649 119.600 0.050 0.000 2.144 161 M HA -0.276 4.203 4.480 -0.002 0.000 0.260 161 M C 1.601 177.925 176.300 0.041 0.000 1.067 161 M CA 1.892 57.227 55.300 0.058 0.000 1.095 161 M CB -0.185 32.448 32.600 0.056 0.000 1.365 161 M HN 0.217 nan 8.290 nan 0.000 0.406 162 Q N -0.130 119.688 119.800 0.029 0.000 2.297 162 Q HA -0.015 4.324 4.340 -0.002 0.000 0.204 162 Q C 1.961 177.967 176.000 0.011 0.000 0.962 162 Q CA 1.173 56.988 55.803 0.019 0.000 0.879 162 Q CB 0.012 28.759 28.738 0.015 0.000 0.947 162 Q HN 0.591 nan 8.270 nan 0.000 0.462 163 I N 0.123 120.699 120.570 0.011 0.000 2.286 163 I HA -0.223 3.946 4.170 -0.002 0.000 0.245 163 I C 1.961 178.075 176.117 -0.005 0.000 1.104 163 I CA 1.002 62.301 61.300 -0.001 0.000 1.397 163 I CB -0.047 37.955 38.000 0.002 0.000 1.072 163 I HN 0.218 nan 8.210 nan 0.000 0.417 164 I N 0.785 121.358 120.570 0.006 0.000 2.315 164 I HA -0.265 3.903 4.170 -0.002 0.000 0.248 164 I C 1.991 178.107 176.117 -0.003 0.000 1.117 164 I CA 1.253 62.550 61.300 -0.006 0.000 1.404 164 I CB -0.507 37.498 38.000 0.008 0.000 1.071 164 I HN 0.266 nan 8.210 nan 0.000 0.419 165 N N 0.488 119.194 118.700 0.011 0.000 2.166 165 N HA -0.128 4.611 4.740 -0.002 0.000 0.186 165 N C 2.004 177.515 175.510 0.002 0.000 1.019 165 N CA 1.285 54.343 53.050 0.012 0.000 0.856 165 N CB -0.206 38.295 38.487 0.023 0.000 0.993 165 N HN 0.137 nan 8.380 nan 0.000 0.426 166 S N 0.294 115.992 115.700 -0.004 0.000 2.368 166 S HA 0.075 4.543 4.470 -0.002 0.000 0.224 166 S C 1.935 176.523 174.600 -0.020 0.000 1.029 166 S CA 0.580 58.770 58.200 -0.016 0.000 0.988 166 S CB -0.164 63.017 63.200 -0.033 0.000 0.838 166 S HN 0.231 nan 8.310 nan 0.000 0.462 167 L N 0.997 122.210 121.223 -0.017 0.000 2.056 167 L HA -0.064 4.274 4.340 -0.002 0.000 0.207 167 L C 2.318 179.268 176.870 0.133 0.000 1.078 167 L CA 0.887 55.753 54.840 0.044 0.000 0.749 167 L CB -0.701 41.387 42.059 0.048 0.000 0.901 167 L HN 0.202 nan 8.230 nan 0.000 0.433 168 V N -0.075 119.842 119.914 0.006 0.000 2.358 168 V HA -0.285 3.834 4.120 -0.002 0.000 0.246 168 V C 2.448 178.387 176.094 -0.259 0.000 1.047 168 V CA 1.964 64.180 62.300 -0.139 0.000 1.035 168 V CB -0.482 31.241 31.823 -0.166 0.000 0.658 168 V HN 0.502 nan 8.190 nan 0.000 0.452 169 E N 0.208 120.357 120.200 -0.084 0.000 2.153 169 E HA -0.201 4.148 4.350 -0.002 0.000 0.194 169 E C 2.214 178.867 176.600 0.089 0.000 0.988 169 E CA 1.206 57.610 56.400 0.006 0.000 0.811 169 E CB -0.163 29.564 29.700 0.045 0.000 0.746 169 E HN 0.574 nan 8.360 nan 0.000 0.466 170 A N 0.650 123.545 122.820 0.125 0.000 1.858 170 A HA -0.241 4.078 4.320 -0.002 0.000 0.216 170 A C 2.036 179.854 177.584 0.391 0.000 1.190 170 A CA 1.926 54.102 52.037 0.233 0.000 0.617 170 A CB -1.043 18.060 19.000 0.173 0.000 0.827 170 A HN 0.468 nan 8.150 nan 0.000 0.443 171 H N -0.569 118.676 119.070 0.291 0.000 2.387 171 H HA -0.168 4.387 4.556 -0.002 0.000 0.299 171 H C 1.833 177.294 175.328 0.221 0.000 1.099 171 H CA 2.265 58.392 56.048 0.132 0.000 1.315 171 H CB -0.525 29.215 29.762 -0.037 0.000 1.380 171 H HN 0.783 nan 8.280 nan 0.000 0.513 172 H N -0.545 118.566 119.070 0.069 0.000 2.357 172 H HA -0.050 4.505 4.556 -0.002 0.000 0.301 172 H C 2.074 177.410 175.328 0.013 0.000 1.082 172 H CA 0.871 56.908 56.048 -0.017 0.000 1.342 172 H CB 0.248 30.026 29.762 0.026 0.000 1.389 172 H HN 0.223 nan 8.280 nan 0.000 0.511 173 K N 1.178 121.696 120.400 0.195 0.000 2.504 173 K HA -0.066 4.253 4.320 -0.002 0.000 0.195 173 K C 0.772 177.435 176.600 0.105 0.000 1.036 173 K CA 1.463 57.826 56.287 0.126 0.000 0.984 173 K CB 0.293 32.861 32.500 0.112 0.000 0.788 173 K HN 0.363 nan 8.250 nan 0.000 0.488 174 T N -3.231 111.398 114.554 0.126 0.000 3.231 174 T HA 0.126 4.475 4.350 -0.002 0.000 0.292 174 T C -0.707 174.055 174.700 0.102 0.000 1.001 174 T CA -0.640 61.522 62.100 0.104 0.000 0.920 174 T CB -0.149 68.810 68.868 0.152 0.000 1.140 174 T HN 0.090 nan 8.240 nan 0.000 0.525 175 Y N 1.789 122.038 120.300 -0.085 0.000 2.332 175 Y HA 0.543 5.092 4.550 -0.002 0.000 0.325 175 Y C -1.809 174.007 175.900 -0.139 0.000 1.054 175 Y CA -1.764 56.264 58.100 -0.120 0.000 1.119 175 Y CB 1.753 39.987 38.460 -0.378 0.000 1.168 175 Y HN 0.190 nan 8.280 nan 0.000 0.439 176 D N 3.737 124.006 120.400 -0.218 0.000 2.280 176 D HA 0.199 4.838 4.640 -0.002 0.000 0.236 176 D C 0.101 176.132 176.300 -0.449 0.000 1.082 176 D CA -0.105 53.764 54.000 -0.219 0.000 0.834 176 D CB 1.120 41.801 40.800 -0.198 0.000 1.100 176 D HN 0.632 nan 8.370 nan 0.000 0.486 177 D N 1.853 122.084 120.400 -0.281 0.000 2.363 177 D HA -0.076 4.563 4.640 -0.002 0.000 0.226 177 D C 1.100 177.023 176.300 -0.629 0.000 1.020 177 D CA 0.435 54.194 54.000 -0.401 0.000 0.892 177 D CB 0.417 41.139 40.800 -0.130 0.000 0.900 177 D HN 0.468 nan 8.370 nan 0.000 0.531 178 S N -0.650 114.721 115.700 -0.548 0.000 2.502 178 S HA -0.064 4.405 4.470 -0.002 0.000 0.215 178 S C 0.716 175.110 174.600 -0.343 0.000 1.009 178 S CA -0.359 57.640 58.200 -0.335 0.000 0.908 178 S CB -0.297 62.798 63.200 -0.176 0.000 0.801 178 S HN 0.275 nan 8.310 nan 0.000 0.505 179 Y N 2.231 122.318 120.300 -0.355 0.000 3.389 179 Y HA -0.278 4.270 4.550 -0.002 0.000 0.213 179 Y C 1.727 177.262 175.900 -0.608 0.000 1.272 179 Y CA 0.290 57.913 58.100 -0.794 0.000 1.444 179 Y CB -2.872 34.876 38.460 -1.186 0.000 1.445 179 Y HN 0.551 nan 8.280 nan 0.000 0.583 180 S N -1.518 114.047 115.700 -0.225 0.000 2.423 180 S HA -0.157 4.312 4.470 -0.002 0.000 0.231 180 S C 1.402 175.932 174.600 -0.117 0.000 1.014 180 S CA 1.260 59.390 58.200 -0.116 0.000 0.965 180 S CB 0.064 63.221 63.200 -0.072 0.000 0.785 180 S HN 0.542 nan 8.310 nan 0.000 0.495 181 D N 0.862 121.173 120.400 -0.148 0.000 2.312 181 D HA 0.048 4.687 4.640 -0.002 0.000 0.211 181 D C 1.046 177.015 176.300 -0.551 0.000 0.964 181 D CA 0.424 54.291 54.000 -0.222 0.000 0.877 181 D CB -0.400 40.308 40.800 -0.154 0.000 0.924 181 D HN 0.363 nan 8.370 nan 0.000 0.515 182 F N 1.184 120.516 119.950 -1.031 0.000 2.373 182 F HA -0.140 4.386 4.527 -0.002 0.000 0.300 182 F C 2.424 177.648 175.800 -0.961 0.000 1.080 182 F CA 0.310 57.341 58.000 -1.616 0.000 1.417 182 F CB -1.118 37.027 39.000 -1.426 0.000 1.070 182 F HN -0.066 nan 8.300 nan 0.000 0.546 183 V N -2.298 117.505 119.914 -0.184 0.000 3.041 183 V HA -0.032 4.086 4.120 -0.002 0.000 0.260 183 V C 2.299 178.407 176.094 0.024 0.000 1.105 183 V CA 0.997 63.363 62.300 0.109 0.000 1.125 183 V CB -0.460 31.454 31.823 0.153 0.000 0.730 183 V HN 0.064 nan 8.190 nan 0.000 0.479 184 R N 0.157 120.589 120.500 -0.114 0.000 2.193 184 R HA 0.255 4.594 4.340 -0.002 0.000 0.213 184 R C 0.963 177.356 176.300 0.155 0.000 1.055 184 R CA 0.094 56.200 56.100 0.010 0.000 0.995 184 R CB -0.616 29.688 30.300 0.006 0.000 0.893 184 R HN 0.595 nan 8.270 nan 0.000 0.459 185 F N 1.322 121.251 119.950 -0.035 0.000 2.472 185 F HA 0.098 4.623 4.527 -0.002 0.000 0.312 185 F C 1.310 177.152 175.800 0.071 0.000 1.256 185 F CA -0.740 57.222 58.000 -0.064 0.000 1.275 185 F CB 0.337 39.195 39.000 -0.237 0.000 1.228 185 F HN -0.284 nan 8.300 nan 0.000 0.567 186 R N 2.070 122.739 120.500 0.282 0.000 2.442 186 R HA 0.144 4.483 4.340 -0.002 0.000 0.291 186 R C -2.276 174.242 176.300 0.364 0.000 1.069 186 R CA -1.532 54.706 56.100 0.229 0.000 1.022 186 R CB 0.115 30.497 30.300 0.137 0.000 0.976 186 R HN 0.210 nan 8.270 nan 0.000 0.443 187 P HA -0.037 nan 4.420 nan 0.000 0.265 187 P C -2.446 174.948 177.300 0.157 0.000 1.187 187 P CA -0.777 62.460 63.100 0.227 0.000 0.766 187 P CB 0.109 31.891 31.700 0.137 0.000 0.820 188 P HA 0.170 nan 4.420 nan 0.000 0.274 188 P C -0.812 176.507 177.300 0.032 0.000 1.246 188 P CA -0.202 62.866 63.100 -0.052 0.000 0.795 188 P CB 0.741 32.308 31.700 -0.222 0.000 1.006 189 V N 1.741 121.690 119.914 0.058 0.000 2.624 189 V HA 0.321 4.440 4.120 -0.002 0.000 0.294 189 V C 0.283 176.408 176.094 0.052 0.000 1.077 189 V CA -0.540 61.788 62.300 0.048 0.000 0.905 189 V CB 1.558 33.411 31.823 0.050 0.000 1.025 189 V HN 0.548 nan 8.190 nan 0.000 0.440 252 L N 1.588 122.786 121.223 -0.040 0.000 3.762 252 L HA -0.286 4.053 4.340 -0.002 0.000 0.460 252 L C 0.865 177.718 176.870 -0.029 0.000 1.255 252 L CA 1.143 55.931 54.840 -0.086 0.000 0.783 252 L CB -1.624 40.297 42.059 -0.231 0.000 1.600 252 L HN 0.608 nan 8.230 nan 0.000 0.862 253 S N -0.082 115.621 115.700 0.005 0.000 2.436 253 S HA 0.040 4.509 4.470 -0.002 0.000 0.228 253 S C 1.694 176.323 174.600 0.048 0.000 1.014 253 S CA 0.666 58.883 58.200 0.029 0.000 0.950 253 S CB 0.115 63.336 63.200 0.036 0.000 0.784 253 S HN 0.503 nan 8.310 nan 0.000 0.504 254 M N 0.943 120.572 119.600 0.049 0.000 2.541 254 M HA 0.212 4.691 4.480 -0.002 0.000 0.252 254 M C 1.708 178.043 176.300 0.058 0.000 1.125 254 M CA 0.244 55.594 55.300 0.083 0.000 1.091 254 M CB -1.028 31.628 32.600 0.094 0.000 1.420 254 M HN 0.373 nan 8.290 nan 0.000 0.486 255 L N 1.863 123.092 121.223 0.010 0.000 2.021 255 L HA -0.127 4.212 4.340 -0.002 0.000 0.215 255 L C -0.874 175.990 176.870 -0.010 0.000 1.074 255 L CA 2.501 57.327 54.840 -0.022 0.000 0.760 255 L CB -1.845 40.175 42.059 -0.066 0.000 0.889 255 L HN 0.094 nan 8.230 nan 0.000 0.433 256 P HA -0.147 nan 4.420 nan 0.000 0.216 256 P C 1.200 178.507 177.300 0.012 0.000 1.153 256 P CA 1.599 64.713 63.100 0.023 0.000 0.848 256 P CB -0.060 31.674 31.700 0.057 0.000 0.787 257 H N -0.427 118.631 119.070 -0.021 0.000 2.307 257 H HA 0.016 4.571 4.556 -0.002 0.000 0.303 257 H C 1.771 176.991 175.328 -0.180 0.000 1.073 257 H CA 1.400 57.432 56.048 -0.026 0.000 1.338 257 H CB -0.988 28.823 29.762 0.081 0.000 1.389 257 H HN -0.089 nan 8.280 nan 0.000 0.503 258 L N -0.137 120.957 121.223 -0.215 0.000 2.191 258 L HA -0.112 4.227 4.340 -0.002 0.000 0.212 258 L C 2.702 179.366 176.870 -0.344 0.000 1.103 258 L CA 0.799 55.425 54.840 -0.356 0.000 0.769 258 L CB -0.581 41.356 42.059 -0.202 0.000 0.908 258 L HN 0.432 nan 8.230 nan 0.000 0.438 259 A N -0.132 122.545 122.820 -0.238 0.000 1.898 259 A HA -0.202 4.117 4.320 -0.002 0.000 0.216 259 A C 1.942 179.333 177.584 -0.321 0.000 1.181 259 A CA 1.738 53.670 52.037 -0.174 0.000 0.620 259 A CB -0.382 18.569 19.000 -0.082 0.000 0.819 259 A HN 0.306 nan 8.150 nan 0.000 0.442 260 D N -0.220 119.882 120.400 -0.496 0.000 2.178 260 D HA -0.100 4.538 4.640 -0.002 0.000 0.202 260 D C 1.909 177.402 176.300 -1.345 0.000 0.974 260 D CA 0.597 54.121 54.000 -0.794 0.000 0.841 260 D CB -0.266 40.052 40.800 -0.803 0.000 0.953 260 D HN 0.391 nan 8.370 nan 0.000 0.478 261 L N 0.546 120.969 121.223 -1.333 0.000 1.994 261 L HA -0.168 4.170 4.340 -0.002 0.000 0.208 261 L C 2.298 178.856 176.870 -0.521 0.000 1.071 261 L CA 1.103 55.273 54.840 -1.116 0.000 0.745 261 L CB -0.189 41.357 42.059 -0.854 0.000 0.892 261 L HN -0.069 nan 8.230 nan 0.000 0.431 262 V N -1.087 118.593 119.914 -0.390 0.000 2.295 262 V HA -0.277 3.841 4.120 -0.002 0.000 0.246 262 V C 2.718 178.720 176.094 -0.153 0.000 1.049 262 V CA 1.906 64.090 62.300 -0.193 0.000 1.024 262 V CB -0.460 31.310 31.823 -0.088 0.000 0.648 262 V HN 0.498 nan 8.190 nan 0.000 0.447 263 S N -1.155 114.430 115.700 -0.191 0.000 2.383 263 S HA -0.270 4.199 4.470 -0.002 0.000 0.229 263 S C 1.999 176.527 174.600 -0.121 0.000 1.030 263 S CA 2.055 60.162 58.200 -0.155 0.000 1.002 263 S CB -0.458 62.649 63.200 -0.156 0.000 0.829 263 S HN 0.678 nan 8.310 nan 0.000 0.467 264 Y N 2.161 122.288 120.300 -0.289 0.000 2.114 264 Y HA -0.103 4.446 4.550 -0.002 0.000 0.284 264 Y C 2.560 178.418 175.900 -0.070 0.000 1.143 264 Y CA 2.086 60.093 58.100 -0.155 0.000 1.135 264 Y CB -0.935 37.425 38.460 -0.167 0.000 0.980 264 Y HN 0.285 nan 8.280 nan 0.000 0.499 265 S N 0.689 116.332 115.700 -0.094 0.000 2.400 265 S HA -0.201 4.268 4.470 -0.002 0.000 0.232 265 S C 2.049 176.565 174.600 -0.139 0.000 1.025 265 S CA 1.698 59.826 58.200 -0.119 0.000 0.993 265 S CB -0.571 62.623 63.200 -0.009 0.000 0.808 265 S HN 0.518 nan 8.310 nan 0.000 0.478 266 I N 1.626 122.113 120.570 -0.139 0.000 2.226 266 I HA -0.237 3.931 4.170 -0.002 0.000 0.245 266 I C 2.618 178.655 176.117 -0.134 0.000 1.100 266 I CA 1.191 62.406 61.300 -0.142 0.000 1.374 266 I CB -0.404 37.479 38.000 -0.194 0.000 1.057 266 I HN 0.338 nan 8.210 nan 0.000 0.413 267 Q N 0.461 120.167 119.800 -0.157 0.000 2.170 267 Q HA -0.190 4.149 4.340 -0.002 0.000 0.203 267 Q C 2.129 178.048 176.000 -0.135 0.000 0.976 267 Q CA 1.025 56.747 55.803 -0.135 0.000 0.858 267 Q CB -0.041 28.612 28.738 -0.140 0.000 0.907 267 Q HN 0.360 nan 8.270 nan 0.000 0.433 268 K N 0.254 120.536 120.400 -0.195 0.000 2.031 268 K HA -0.052 4.267 4.320 -0.002 0.000 0.205 268 K C 2.154 178.747 176.600 -0.011 0.000 1.049 268 K CA 0.779 56.988 56.287 -0.130 0.000 0.939 268 K CB -0.517 31.872 32.500 -0.184 0.000 0.717 268 K HN 0.073 nan 8.250 nan 0.000 0.438 269 V N 2.077 121.978 119.914 -0.022 0.000 2.343 269 V HA -0.211 3.908 4.120 -0.002 0.000 0.247 269 V C 2.336 178.442 176.094 0.020 0.000 1.051 269 V CA 1.470 63.787 62.300 0.028 0.000 1.036 269 V CB -0.464 31.350 31.823 -0.016 0.000 0.654 269 V HN 0.195 nan 8.190 nan 0.000 0.451 270 I N 0.764 121.316 120.570 -0.031 0.000 2.361 270 I HA -0.147 4.022 4.170 -0.002 0.000 0.251 270 I C 2.510 178.611 176.117 -0.027 0.000 1.133 270 I CA 1.552 62.826 61.300 -0.043 0.000 1.413 270 I CB -0.823 37.157 38.000 -0.034 0.000 1.073 270 I HN 0.407 nan 8.210 nan 0.000 0.424 271 G N 0.611 109.415 108.800 0.007 0.000 2.394 271 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.215 271 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.215 271 G C 1.553 176.491 174.900 0.063 0.000 1.165 271 G CA 0.265 45.382 45.100 0.030 0.000 0.784 271 G HN 0.314 nan 8.290 nan 0.000 0.535 272 F N 2.494 122.406 119.950 -0.062 0.000 2.113 272 F HA 0.132 4.658 4.527 -0.002 0.000 0.297 272 F C 2.773 178.482 175.800 -0.151 0.000 1.103 272 F CA 1.197 59.161 58.000 -0.061 0.000 1.248 272 F CB -0.499 38.482 39.000 -0.031 0.000 0.999 272 F HN 0.224 nan 8.300 nan 0.000 0.475 273 A N 0.632 123.287 122.820 -0.274 0.000 1.873 273 A HA -0.290 4.028 4.320 -0.002 0.000 0.218 273 A C 2.224 179.426 177.584 -0.638 0.000 1.193 273 A CA 2.286 53.897 52.037 -0.710 0.000 0.629 273 A CB -0.959 17.530 19.000 -0.851 0.000 0.826 273 A HN 0.482 nan 8.150 nan 0.000 0.447 274 K N -1.152 119.090 120.400 -0.263 0.000 2.228 274 K HA -0.111 4.208 4.320 -0.002 0.000 0.205 274 K C 1.552 178.135 176.600 -0.028 0.000 1.045 274 K CA 1.777 58.067 56.287 0.006 0.000 0.931 274 K CB -0.244 32.275 32.500 0.032 0.000 0.727 274 K HN 0.558 nan 8.250 nan 0.000 0.458 275 M N 0.414 119.914 119.600 -0.166 0.000 2.371 275 M HA 0.159 4.638 4.480 -0.002 0.000 0.246 275 M C -0.181 175.970 176.300 -0.248 0.000 1.103 275 M CA -0.044 55.160 55.300 -0.159 0.000 1.010 275 M CB 0.514 33.035 32.600 -0.133 0.000 1.457 275 M HN -0.030 nan 8.290 nan 0.000 0.486 276 I N 3.913 124.273 120.570 -0.349 0.000 2.533 276 I HA 0.093 4.261 4.170 -0.002 0.000 0.284 276 I C -1.769 174.292 176.117 -0.093 0.000 1.109 276 I CA -1.764 59.341 61.300 -0.325 0.000 1.412 276 I CB 0.263 38.040 38.000 -0.372 0.000 1.396 276 I HN -0.108 nan 8.210 nan 0.000 0.543 277 P HA 0.018 nan 4.420 nan 0.000 0.262 277 P C 0.744 178.054 177.300 0.016 0.000 1.199 277 P CA 0.621 63.710 63.100 -0.020 0.000 0.763 277 P CB 0.860 32.545 31.700 -0.026 0.000 0.790 278 G N 3.320 112.137 108.800 0.028 0.000 2.232 278 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.226 278 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.226 278 G C 0.583 175.504 174.900 0.036 0.000 0.996 278 G CA 0.123 45.237 45.100 0.023 0.000 0.626 278 G HN 0.459 nan 8.290 nan 0.000 0.509 279 F N 2.213 122.126 119.950 -0.062 0.000 2.146 279 F HA 0.158 4.684 4.527 -0.002 0.000 0.298 279 F C 2.701 178.472 175.800 -0.048 0.000 1.096 279 F CA 2.091 60.055 58.000 -0.060 0.000 1.275 279 F CB -0.084 38.865 39.000 -0.084 0.000 1.008 279 F HN 0.121 nan 8.300 nan 0.000 0.480 280 R N 0.194 120.707 120.500 0.022 0.000 2.237 280 R HA -0.118 4.221 4.340 -0.002 0.000 0.219 280 R C 1.291 177.520 176.300 -0.119 0.000 1.080 280 R CA 1.192 57.261 56.100 -0.051 0.000 0.995 280 R CB -0.596 29.717 30.300 0.023 0.000 0.875 280 R HN 0.375 nan 8.270 nan 0.000 0.462 281 D N 0.751 121.083 120.400 -0.112 0.000 2.277 281 D HA 0.015 4.654 4.640 -0.002 0.000 0.208 281 D C 1.075 177.290 176.300 -0.142 0.000 0.962 281 D CA 0.478 54.418 54.000 -0.101 0.000 0.865 281 D CB 0.117 40.877 40.800 -0.066 0.000 0.939 281 D HN 0.123 nan 8.370 nan 0.000 0.510 282 L N 0.917 122.001 121.223 -0.232 0.000 2.468 282 L HA 0.090 4.429 4.340 -0.002 0.000 0.253 282 L C 1.200 177.940 176.870 -0.217 0.000 1.237 282 L CA -0.210 54.483 54.840 -0.245 0.000 0.823 282 L CB 0.122 41.952 42.059 -0.381 0.000 1.124 282 L HN -0.018 nan 8.230 nan 0.000 0.504 283 T N -2.103 112.350 114.554 -0.168 0.000 2.910 283 T HA 0.349 4.698 4.350 -0.002 0.000 0.293 283 T C 1.075 175.693 174.700 -0.137 0.000 1.015 283 T CA -0.272 61.753 62.100 -0.124 0.000 1.094 283 T CB 1.566 70.384 68.868 -0.084 0.000 0.968 283 T HN 0.652 nan 8.240 nan 0.000 0.521 284 A N 1.814 124.574 122.820 -0.099 0.000 1.940 284 A HA -0.200 4.119 4.320 -0.002 0.000 0.221 284 A C 2.176 179.721 177.584 -0.065 0.000 1.190 284 A CA 2.167 54.157 52.037 -0.078 0.000 0.647 284 A CB -1.074 17.898 19.000 -0.047 0.000 0.821 284 A HN 0.912 nan 8.150 nan 0.000 0.457 285 E N 0.208 120.375 120.200 -0.055 0.000 2.051 285 E HA -0.144 4.205 4.350 -0.002 0.000 0.192 285 E C 1.702 178.278 176.600 -0.039 0.000 0.991 285 E CA 1.406 57.785 56.400 -0.036 0.000 0.799 285 E CB -0.328 29.355 29.700 -0.029 0.000 0.748 285 E HN 0.579 nan 8.360 nan 0.000 0.449 286 D N 0.036 120.396 120.400 -0.066 0.000 2.219 286 D HA -0.098 4.541 4.640 -0.002 0.000 0.205 286 D C 1.806 178.057 176.300 -0.083 0.000 0.970 286 D CA 0.630 54.591 54.000 -0.066 0.000 0.851 286 D CB 0.031 40.780 40.800 -0.086 0.000 0.943 286 D HN 0.295 nan 8.370 nan 0.000 0.488 287 Q N 0.068 119.772 119.800 -0.159 0.000 2.046 287 Q HA -0.048 4.291 4.340 -0.002 0.000 0.200 287 Q C 2.468 178.532 176.000 0.106 0.000 0.975 287 Q CA 0.729 56.441 55.803 -0.152 0.000 0.836 287 Q CB 0.118 28.690 28.738 -0.277 0.000 0.896 287 Q HN 0.327 nan 8.270 nan 0.000 0.428 288 I N 0.692 121.284 120.570 0.038 0.000 2.286 288 I HA -0.271 3.898 4.170 -0.002 0.000 0.248 288 I C 2.389 178.530 176.117 0.040 0.000 1.115 288 I CA 0.905 62.230 61.300 0.041 0.000 1.392 288 I CB -0.382 37.624 38.000 0.010 0.000 1.065 288 I HN 0.168 nan 8.210 nan 0.000 0.418 289 A N 0.921 123.760 122.820 0.033 0.000 1.898 289 A HA -0.125 4.193 4.320 -0.002 0.000 0.216 289 A C 2.300 179.916 177.584 0.054 0.000 1.181 289 A CA 1.265 53.322 52.037 0.034 0.000 0.620 289 A CB -0.686 18.329 19.000 0.025 0.000 0.819 289 A HN 0.353 nan 8.150 nan 0.000 0.442 290 L N -0.735 120.541 121.223 0.089 0.000 2.027 290 L HA -0.143 4.195 4.340 -0.002 0.000 0.206 290 L C 2.490 179.420 176.870 0.100 0.000 1.074 290 L CA 0.553 55.464 54.840 0.119 0.000 0.745 290 L CB -0.510 41.681 42.059 0.219 0.000 0.898 290 L HN 0.274 nan 8.230 nan 0.000 0.433 291 L N 0.282 121.575 121.223 0.117 0.000 1.955 291 L HA -0.245 4.093 4.340 -0.002 0.000 0.213 291 L C 2.568 179.441 176.870 0.006 0.000 1.072 291 L CA 1.854 56.722 54.840 0.047 0.000 0.755 291 L CB -1.262 40.824 42.059 0.044 0.000 0.888 291 L HN 0.246 nan 8.230 nan 0.000 0.432 292 K N -0.619 119.780 120.400 -0.003 0.000 2.077 292 K HA -0.213 4.106 4.320 -0.002 0.000 0.213 292 K C 2.086 178.707 176.600 0.035 0.000 1.051 292 K CA 2.092 58.368 56.287 -0.018 0.000 0.929 292 K CB -0.250 32.247 32.500 -0.006 0.000 0.715 292 K HN 0.267 nan 8.250 nan 0.000 0.451 293 S N 0.482 116.207 115.700 0.042 0.000 2.377 293 S HA -0.077 4.391 4.470 -0.002 0.000 0.223 293 S C 2.082 176.705 174.600 0.039 0.000 1.030 293 S CA 1.397 59.626 58.200 0.047 0.000 0.970 293 S CB -0.006 63.215 63.200 0.035 0.000 0.830 293 S HN 0.442 nan 8.310 nan 0.000 0.473 294 S N 1.743 117.462 115.700 0.031 0.000 2.528 294 S HA 0.345 4.814 4.470 -0.002 0.000 0.219 294 S C 1.887 176.492 174.600 0.009 0.000 0.985 294 S CA 0.476 58.684 58.200 0.014 0.000 0.914 294 S CB -0.261 62.949 63.200 0.016 0.000 0.776 294 S HN 0.427 nan 8.310 nan 0.000 0.526 295 A N 3.370 126.202 122.820 0.020 0.000 1.859 295 A HA -0.099 4.220 4.320 -0.002 0.000 0.218 295 A C 2.153 179.757 177.584 0.032 0.000 1.209 295 A CA 1.794 53.837 52.037 0.009 0.000 0.639 295 A CB -1.123 17.853 19.000 -0.040 0.000 0.835 295 A HN 0.490 nan 8.150 nan 0.000 0.450 296 I N 0.552 121.184 120.570 0.102 0.000 2.248 296 I HA -0.248 3.921 4.170 -0.002 0.000 0.248 296 I C 2.250 178.303 176.117 -0.107 0.000 1.107 296 I CA 2.096 63.377 61.300 -0.031 0.000 1.373 296 I CB -1.229 36.650 38.000 -0.203 0.000 1.055 296 I HN 0.524 nan 8.210 nan 0.000 0.418 297 E N -0.015 120.134 120.200 -0.084 0.000 2.072 297 E HA -0.188 4.161 4.350 -0.002 0.000 0.191 297 E C 2.158 178.719 176.600 -0.065 0.000 0.985 297 E CA 0.943 57.279 56.400 -0.107 0.000 0.801 297 E CB -0.001 29.641 29.700 -0.097 0.000 0.750 297 E HN 0.344 nan 8.360 nan 0.000 0.452 298 I N 1.153 121.697 120.570 -0.044 0.000 2.286 298 I HA -0.237 3.932 4.170 -0.002 0.000 0.248 298 I C 2.326 178.429 176.117 -0.023 0.000 1.115 298 I CA 1.318 62.592 61.300 -0.043 0.000 1.392 298 I CB -0.841 37.139 38.000 -0.033 0.000 1.065 298 I HN 0.167 nan 8.210 nan 0.000 0.418 299 I N 0.109 120.666 120.570 -0.021 0.000 2.394 299 I HA -0.270 3.899 4.170 -0.002 0.000 0.251 299 I C 2.563 178.692 176.117 0.020 0.000 1.136 299 I CA 1.164 62.461 61.300 -0.004 0.000 1.425 299 I CB -0.065 37.905 38.000 -0.050 0.000 1.079 299 I HN 0.153 nan 8.210 nan 0.000 0.425 300 M N -0.348 119.251 119.600 -0.002 0.000 2.236 300 M HA -0.130 4.349 4.480 -0.002 0.000 0.266 300 M C 2.261 178.702 176.300 0.235 0.000 1.070 300 M CA 1.524 56.870 55.300 0.078 0.000 1.137 300 M CB -0.249 32.333 32.600 -0.031 0.000 1.378 300 M HN 0.206 nan 8.290 nan 0.000 0.426 301 L N 0.438 121.761 121.223 0.166 0.000 2.005 301 L HA -0.197 4.142 4.340 -0.002 0.000 0.207 301 L C 2.760 179.754 176.870 0.207 0.000 1.072 301 L CA 1.560 56.503 54.840 0.172 0.000 0.744 301 L CB -0.604 41.450 42.059 -0.008 0.000 0.895 301 L HN 0.352 nan 8.230 nan 0.000 0.433 302 R N -0.011 120.585 120.500 0.159 0.000 2.115 302 R HA -0.107 4.231 4.340 -0.002 0.000 0.230 302 R C 2.278 178.858 176.300 0.466 0.000 1.111 302 R CA 1.370 57.655 56.100 0.308 0.000 0.976 302 R CB -0.951 29.532 30.300 0.305 0.000 0.870 302 R HN 0.353 nan 8.270 nan 0.000 0.445 303 S N 1.103 117.049 115.700 0.410 0.000 2.419 303 S HA -0.221 4.248 4.470 -0.002 0.000 0.233 303 S C 1.878 176.871 174.600 0.656 0.000 1.016 303 S CA 1.137 59.637 58.200 0.500 0.000 0.974 303 S CB -0.683 62.683 63.200 0.277 0.000 0.786 303 S HN 0.503 nan 8.310 nan 0.000 0.492 304 N N 1.490 120.485 118.700 0.491 0.000 2.258 304 N HA -0.241 4.498 4.740 -0.002 0.000 0.187 304 N C 1.868 177.567 175.510 0.315 0.000 1.012 304 N CA 1.587 54.854 53.050 0.362 0.000 0.870 304 N CB -0.352 38.258 38.487 0.205 0.000 0.977 304 N HN 0.651 nan 8.380 nan 0.000 0.434 305 Q N 0.327 120.291 119.800 0.275 0.000 2.135 305 Q HA -0.095 4.244 4.340 -0.002 0.000 0.204 305 Q C 1.895 178.094 176.000 0.331 0.000 0.981 305 Q CA 2.142 58.042 55.803 0.162 0.000 0.856 305 Q CB -0.052 28.682 28.738 -0.007 0.000 0.902 305 Q HN 0.503 nan 8.270 nan 0.000 0.425 306 S N -1.263 114.750 115.700 0.521 0.000 2.548 306 S HA 0.072 4.540 4.470 -0.002 0.000 0.215 306 S C 0.339 175.144 174.600 0.341 0.000 0.976 306 S CA -0.629 57.857 58.200 0.477 0.000 0.908 306 S CB -0.128 63.352 63.200 0.467 0.000 0.781 306 S HN 0.295 nan 8.310 nan 0.000 0.519 307 F N 3.347 123.373 119.950 0.127 0.000 2.563 307 F HA 0.484 5.009 4.527 -0.002 0.000 0.363 307 F C 0.411 176.135 175.800 -0.127 0.000 1.123 307 F CA -0.311 57.563 58.000 -0.209 0.000 1.307 307 F CB 0.954 39.782 39.000 -0.286 0.000 1.115 307 F HN 0.108 nan 8.300 nan 0.000 0.592 308 S N 6.612 121.722 115.700 -0.983 0.000 2.707 308 S HA 0.370 4.839 4.470 -0.002 0.000 0.312 308 S C 0.757 174.822 174.600 -0.891 0.000 1.116 308 S CA -0.812 56.994 58.200 -0.656 0.000 1.078 308 S CB 0.503 63.468 63.200 -0.390 0.000 0.997 308 S HN 0.807 nan 8.310 nan 0.000 0.477 309 L N 4.043 124.962 121.223 -0.506 0.000 2.201 309 L HA -0.066 4.272 4.340 -0.002 0.000 0.212 309 L C 2.263 178.991 176.870 -0.236 0.000 1.105 309 L CA 1.201 55.855 54.840 -0.310 0.000 0.775 309 L CB -0.213 41.793 42.059 -0.088 0.000 0.913 309 L HN 0.726 nan 8.230 nan 0.000 0.440 310 E N 0.564 120.634 120.200 -0.215 0.000 2.051 310 E HA -0.241 4.107 4.350 -0.002 0.000 0.192 310 E C 0.866 177.371 176.600 -0.157 0.000 0.991 310 E CA 1.692 58.003 56.400 -0.148 0.000 0.799 310 E CB -0.113 29.514 29.700 -0.121 0.000 0.748 310 E HN 0.717 nan 8.360 nan 0.000 0.449 311 D N -1.210 119.055 120.400 -0.225 0.000 2.469 311 D HA 0.079 4.718 4.640 -0.002 0.000 0.215 311 D C -0.054 176.105 176.300 -0.235 0.000 1.154 311 D CA -0.204 53.684 54.000 -0.187 0.000 0.832 311 D CB 0.355 41.067 40.800 -0.147 0.000 1.008 311 D HN -0.141 nan 8.370 nan 0.000 0.506 312 M N 0.735 120.099 119.600 -0.393 0.000 2.206 312 M HA -0.187 4.292 4.480 -0.002 0.000 0.197 312 M C -0.533 175.571 176.300 -0.327 0.000 0.375 312 M CA 0.802 55.880 55.300 -0.371 0.000 0.410 312 M CB -2.896 29.676 32.600 -0.047 0.000 1.204 312 M HN 0.510 nan 8.290 nan 0.000 0.932 313 S N -2.035 113.295 115.700 -0.618 0.000 2.588 313 S HA 0.734 5.203 4.470 -0.002 0.000 0.269 313 S C -1.055 173.345 174.600 -0.333 0.000 1.157 313 S CA -1.019 57.010 58.200 -0.286 0.000 0.824 313 S CB 1.929 65.110 63.200 -0.031 0.000 1.126 313 S HN 0.435 nan 8.310 nan 0.000 0.464 314 W N 2.025 123.451 121.300 0.210 0.000 2.387 314 W HA 0.437 5.095 4.660 -0.002 0.000 0.310 314 W C -0.382 176.163 176.519 0.043 0.000 1.181 314 W CA -0.620 56.858 57.345 0.222 0.000 1.333 314 W CB 1.215 30.906 29.460 0.386 0.000 1.286 314 W HN 0.626 nan 8.180 nan 0.000 0.455 315 S N 2.878 118.642 115.700 0.107 0.000 2.434 315 S HA 0.205 4.674 4.470 -0.002 0.000 0.318 315 S C 0.375 174.923 174.600 -0.087 0.000 1.062 315 S CA -0.525 57.668 58.200 -0.011 0.000 1.116 315 S CB 0.471 63.655 63.200 -0.027 0.000 0.977 315 S HN 0.486 nan 8.310 nan 0.000 0.480 316 C N 2.508 121.679 119.300 -0.214 0.000 3.243 316 C HA 0.675 5.134 4.460 -0.002 0.000 0.286 316 C C 1.348 176.311 174.990 -0.045 0.000 1.373 316 C CA -0.487 58.242 59.018 -0.483 0.000 1.749 316 C CB -1.236 26.100 27.740 -0.673 0.000 2.313 316 C HN 0.976 nan 8.230 nan 0.000 0.644 317 G N -0.255 108.564 108.800 0.032 0.000 2.317 317 G HA2 0.460 4.418 3.960 -0.002 0.000 0.293 317 G HA3 0.460 4.418 3.960 -0.002 0.000 0.293 317 G C -0.238 174.622 174.900 -0.067 0.000 1.287 317 G CA -0.056 45.084 45.100 0.068 0.000 0.850 317 G HN 0.382 nan 8.290 nan 0.000 0.515 318 G N -0.303 108.413 108.800 -0.141 0.000 2.846 318 G HA2 0.369 4.328 3.960 -0.002 0.000 0.257 318 G HA3 0.369 4.328 3.960 -0.002 0.000 0.257 318 G C -0.662 174.132 174.900 -0.177 0.000 1.253 318 G CA 0.352 45.359 45.100 -0.155 0.000 0.918 318 G HN 0.474 nan 8.290 nan 0.000 0.597 319 P HA -0.144 nan 4.420 nan 0.000 0.219 319 P C 1.011 178.221 177.300 -0.151 0.000 1.145 319 P CA 1.616 64.645 63.100 -0.118 0.000 0.813 319 P CB 0.146 31.792 31.700 -0.090 0.000 0.771 320 D N -1.628 118.616 120.400 -0.259 0.000 2.088 320 D HA -0.124 4.515 4.640 -0.002 0.000 0.191 320 D C 0.804 176.977 176.300 -0.212 0.000 0.992 320 D CA 1.155 54.945 54.000 -0.350 0.000 0.831 320 D CB -0.502 39.856 40.800 -0.737 0.000 0.973 320 D HN 0.128 nan 8.370 nan 0.000 0.447 321 F N 0.432 120.257 119.950 -0.209 0.000 2.701 321 F HA 0.253 4.779 4.527 -0.002 0.000 0.295 321 F C 0.797 176.113 175.800 -0.807 0.000 1.165 321 F CA -0.285 57.437 58.000 -0.464 0.000 1.399 321 F CB -0.653 38.276 39.000 -0.119 0.000 0.996 321 F HN -0.211 nan 8.300 nan 0.000 0.513 322 K N 1.402 121.587 120.400 -0.358 0.000 2.290 322 K HA 0.185 4.504 4.320 -0.002 0.000 0.250 322 K C -1.113 175.427 176.600 -0.100 0.000 1.092 322 K CA -0.353 55.799 56.287 -0.224 0.000 1.006 322 K CB -0.135 32.309 32.500 -0.095 0.000 1.549 322 K HN 0.162 nan 8.250 nan 0.000 0.436 323 Y N 3.007 123.486 120.300 0.298 0.000 2.531 323 Y HA 0.059 4.607 4.550 -0.002 0.000 0.347 323 Y C 0.934 177.082 175.900 0.412 0.000 1.024 323 Y CA -0.999 57.302 58.100 0.335 0.000 1.306 323 Y CB 0.104 38.768 38.460 0.341 0.000 1.149 323 Y HN 0.452 nan 8.280 nan 0.000 0.527 324 C N 2.680 122.227 119.300 0.412 0.000 2.470 324 C HA 0.509 4.968 4.460 -0.002 0.000 0.341 324 C C 1.689 176.888 174.990 0.348 0.000 1.190 324 C CA -1.072 58.141 59.018 0.324 0.000 1.904 324 C CB 0.165 28.006 27.740 0.168 0.000 2.354 324 C HN 1.019 nan 8.230 nan 0.000 0.509 325 I N 1.409 122.168 120.570 0.315 0.000 2.285 325 I HA -0.285 3.884 4.170 -0.002 0.000 0.254 325 I C 2.527 178.769 176.117 0.207 0.000 1.093 325 I CA 2.137 63.606 61.300 0.280 0.000 1.368 325 I CB -0.734 37.385 38.000 0.197 0.000 1.054 325 I HN 0.879 nan 8.210 nan 0.000 0.435 326 N N 0.888 119.692 118.700 0.173 0.000 2.290 326 N HA -0.150 4.589 4.740 -0.002 0.000 0.179 326 N C 1.313 176.906 175.510 0.137 0.000 1.016 326 N CA 1.137 54.267 53.050 0.133 0.000 0.871 326 N CB 0.002 38.552 38.487 0.104 0.000 0.987 326 N HN 0.343 nan 8.380 nan 0.000 0.431 327 D N 0.535 121.038 120.400 0.173 0.000 2.263 327 D HA -0.078 4.561 4.640 -0.002 0.000 0.208 327 D C 1.876 178.262 176.300 0.145 0.000 0.971 327 D CA 0.553 54.656 54.000 0.171 0.000 0.867 327 D CB 0.222 41.171 40.800 0.248 0.000 0.929 327 D HN 0.165 nan 8.370 nan 0.000 0.492 328 V N 0.899 120.903 119.914 0.150 0.000 2.719 328 V HA -0.134 3.985 4.120 -0.002 0.000 0.252 328 V C 2.448 178.621 176.094 0.131 0.000 1.065 328 V CA 1.319 63.688 62.300 0.114 0.000 1.086 328 V CB -0.604 31.276 31.823 0.095 0.000 0.700 328 V HN 0.160 nan 8.190 nan 0.000 0.467 329 T N -0.021 114.604 114.554 0.119 0.000 2.821 329 T HA -0.154 4.195 4.350 -0.002 0.000 0.267 329 T C 1.529 176.257 174.700 0.047 0.000 1.046 329 T CA 1.097 63.251 62.100 0.092 0.000 1.139 329 T CB -0.226 68.689 68.868 0.079 0.000 0.871 329 T HN 0.476 nan 8.240 nan 0.000 0.454 330 K N 1.126 121.557 120.400 0.051 0.000 2.591 330 K HA 0.304 4.623 4.320 -0.002 0.000 0.197 330 K C 1.101 177.701 176.600 -0.000 0.000 1.026 330 K CA 0.022 56.324 56.287 0.025 0.000 1.127 330 K CB 0.195 32.722 32.500 0.045 0.000 0.871 330 K HN 0.217 nan 8.250 nan 0.000 0.507 331 A N -0.008 122.812 122.820 -0.001 0.000 2.603 331 A HA 0.400 4.719 4.320 -0.002 0.000 0.277 331 A C 0.993 178.501 177.584 -0.126 0.000 1.158 331 A CA 0.178 52.198 52.037 -0.029 0.000 0.962 331 A CB 0.362 19.388 19.000 0.044 0.000 1.189 331 A HN 0.297 nan 8.150 nan 0.000 0.552 332 G N -0.372 108.324 108.800 -0.173 0.000 2.134 332 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.209 332 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.209 332 G C -0.146 174.504 174.900 -0.417 0.000 0.993 332 G CA 0.155 45.066 45.100 -0.316 0.000 0.669 332 G HN 0.641 nan 8.290 nan 0.000 0.519 333 H N 0.298 119.341 119.070 -0.044 0.000 2.621 333 H HA 0.642 5.197 4.556 -0.001 0.000 0.360 333 H C 0.996 176.322 175.328 -0.003 0.000 1.163 333 H CA 0.377 56.412 56.048 -0.022 0.000 1.194 333 H CB 1.872 31.633 29.762 -0.001 0.000 1.649 333 H HN 0.399 nan 8.280 nan 0.000 0.532 334 T N -1.212 113.420 114.554 0.129 0.000 3.057 334 T HA 0.334 4.683 4.350 -0.002 0.000 0.312 334 T C 1.401 176.154 174.700 0.089 0.000 1.227 334 T CA -0.599 61.549 62.100 0.079 0.000 0.929 334 T CB 0.319 69.217 68.868 0.050 0.000 1.986 334 T HN 0.456 nan 8.240 nan 0.000 0.579 335 L N -0.393 120.870 121.223 0.067 0.000 2.717 335 L HA 0.247 4.585 4.340 -0.002 0.000 0.239 335 L C 2.638 179.541 176.870 0.056 0.000 1.086 335 L CA -0.105 54.776 54.840 0.067 0.000 0.897 335 L CB -0.198 41.897 42.059 0.059 0.000 1.214 335 L HN 0.496 nan 8.230 nan 0.000 0.508 336 E N 1.231 121.458 120.200 0.045 0.000 2.118 336 E HA -0.129 4.220 4.350 -0.002 0.000 0.195 336 E C 1.953 178.574 176.600 0.035 0.000 0.992 336 E CA 1.195 57.615 56.400 0.035 0.000 0.804 336 E CB 0.062 29.777 29.700 0.026 0.000 0.741 336 E HN 0.325 nan 8.360 nan 0.000 0.458 337 L N -0.314 120.935 121.223 0.043 0.000 2.556 337 L HA 0.170 4.509 4.340 -0.002 0.000 0.226 337 L C 2.224 179.115 176.870 0.036 0.000 1.089 337 L CA 0.333 55.195 54.840 0.036 0.000 0.864 337 L CB -0.679 41.407 42.059 0.045 0.000 1.067 337 L HN 0.082 nan 8.230 nan 0.000 0.477 338 L N -0.201 121.056 121.223 0.056 0.000 2.492 338 L HA -0.035 4.304 4.340 -0.002 0.000 0.223 338 L C 2.499 179.422 176.870 0.089 0.000 1.132 338 L CA 0.377 55.260 54.840 0.071 0.000 0.850 338 L CB 0.136 42.254 42.059 0.098 0.000 0.966 338 L HN 0.268 nan 8.230 nan 0.000 0.454 339 E N 0.920 121.162 120.200 0.070 0.000 2.072 339 E HA -0.168 4.181 4.350 -0.002 0.000 0.190 339 E C -0.707 175.932 176.600 0.065 0.000 0.982 339 E CA 0.947 57.388 56.400 0.068 0.000 0.803 339 E CB -0.627 29.105 29.700 0.053 0.000 0.755 339 E HN 0.334 nan 8.360 nan 0.000 0.453 340 P HA -0.058 nan 4.420 nan 0.000 0.223 340 P C 1.698 179.051 177.300 0.089 0.000 1.151 340 P CA 0.657 63.791 63.100 0.057 0.000 0.787 340 P CB -0.056 31.660 31.700 0.026 0.000 0.788 341 L N -0.735 120.540 121.223 0.088 0.000 2.027 341 L HA -0.123 4.215 4.340 -0.002 0.000 0.206 341 L C 1.983 178.943 176.870 0.151 0.000 1.074 341 L CA 1.641 56.565 54.840 0.141 0.000 0.745 341 L CB -0.506 41.647 42.059 0.157 0.000 0.898 341 L HN -0.121 nan 8.230 nan 0.000 0.433 342 V N 0.009 119.976 119.914 0.089 0.000 2.427 342 V HA -0.286 3.833 4.120 -0.002 0.000 0.248 342 V C 2.474 178.534 176.094 -0.057 0.000 1.051 342 V CA 1.859 64.134 62.300 -0.042 0.000 1.048 342 V CB -0.527 31.332 31.823 0.060 0.000 0.666 342 V HN 0.453 nan 8.190 nan 0.000 0.456 343 K N -0.327 120.091 120.400 0.030 0.000 2.103 343 K HA -0.239 4.080 4.320 -0.002 0.000 0.207 343 K C 2.079 178.693 176.600 0.023 0.000 1.048 343 K CA 1.975 58.281 56.287 0.032 0.000 0.930 343 K CB -0.266 32.268 32.500 0.057 0.000 0.716 343 K HN 0.434 nan 8.250 nan 0.000 0.444 344 F N 1.384 121.282 119.950 -0.086 0.000 2.234 344 F HA -0.087 4.439 4.527 -0.002 0.000 0.296 344 F C 2.128 177.835 175.800 -0.155 0.000 1.089 344 F CA 1.008 58.953 58.000 -0.090 0.000 1.343 344 F CB 0.033 38.995 39.000 -0.063 0.000 1.040 344 F HN 0.042 nan 8.300 nan 0.000 0.498 345 Q N 0.178 119.772 119.800 -0.343 0.000 2.224 345 Q HA -0.081 4.258 4.340 -0.002 0.000 0.203 345 Q C 2.502 178.128 176.000 -0.623 0.000 0.970 345 Q CA 1.302 56.680 55.803 -0.707 0.000 0.865 345 Q CB -0.651 27.237 28.738 -1.416 0.000 0.922 345 Q HN 0.402 nan 8.270 nan 0.000 0.445 346 V N 0.013 119.707 119.914 -0.368 0.000 2.302 346 V HA -0.114 4.005 4.120 -0.002 0.000 0.243 346 V C 2.317 178.347 176.094 -0.107 0.000 1.036 346 V CA 1.904 64.159 62.300 -0.075 0.000 1.020 346 V CB -1.146 30.685 31.823 0.013 0.000 0.657 346 V HN 0.391 nan 8.190 nan 0.000 0.453 347 G N -0.048 108.655 108.800 -0.161 0.000 2.442 347 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.219 347 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.219 347 G C 1.590 176.371 174.900 -0.198 0.000 1.141 347 G CA 1.241 46.254 45.100 -0.146 0.000 0.763 347 G HN 0.410 nan 8.290 nan 0.000 0.554 348 L N 0.606 121.612 121.223 -0.362 0.000 2.027 348 L HA 0.138 4.477 4.340 -0.002 0.000 0.206 348 L C 2.628 179.401 176.870 -0.160 0.000 1.074 348 L CA 2.321 56.952 54.840 -0.348 0.000 0.745 348 L CB -0.658 41.028 42.059 -0.622 0.000 0.898 348 L HN 0.152 nan 8.230 nan 0.000 0.433 349 K N 0.275 120.603 120.400 -0.119 0.000 2.009 349 K HA -0.199 4.120 4.320 -0.002 0.000 0.210 349 K C 2.050 178.650 176.600 0.000 0.000 1.049 349 K CA 1.845 58.128 56.287 -0.007 0.000 0.929 349 K CB -0.248 32.308 32.500 0.094 0.000 0.714 349 K HN 0.298 nan 8.250 nan 0.000 0.440 350 K N 0.183 120.576 120.400 -0.011 0.000 2.360 350 K HA -0.110 4.209 4.320 -0.002 0.000 0.201 350 K C 1.636 178.241 176.600 0.007 0.000 1.046 350 K CA 1.004 57.292 56.287 0.002 0.000 0.940 350 K CB -0.154 32.342 32.500 -0.006 0.000 0.748 350 K HN 0.212 nan 8.250 nan 0.000 0.465 351 L N 0.861 122.079 121.223 -0.009 0.000 2.610 351 L HA -0.034 4.305 4.340 -0.002 0.000 0.232 351 L C 0.136 177.037 176.870 0.051 0.000 1.149 351 L CA 0.302 55.146 54.840 0.007 0.000 0.872 351 L CB -0.365 41.676 42.059 -0.030 0.000 0.992 351 L HN 0.134 nan 8.230 nan 0.000 0.447 352 K N 1.304 121.738 120.400 0.058 0.000 3.415 352 K HA -0.199 4.120 4.320 -0.002 0.000 0.271 352 K C -0.041 176.657 176.600 0.163 0.000 0.876 352 K CA 0.219 56.567 56.287 0.100 0.000 0.670 352 K CB -1.551 31.019 32.500 0.117 0.000 1.510 352 K HN 0.345 nan 8.250 nan 0.000 0.455 353 L N 0.675 121.958 121.223 0.101 0.000 2.492 353 L HA 0.025 4.364 4.340 -0.002 0.000 0.280 353 L C 1.421 178.436 176.870 0.242 0.000 1.240 353 L CA 0.151 55.052 54.840 0.102 0.000 0.831 353 L CB 0.177 42.273 42.059 0.062 0.000 1.100 353 L HN 0.316 nan 8.230 nan 0.000 0.505 354 H N 0.270 119.403 119.070 0.104 0.000 2.508 354 H HA 0.008 4.563 4.556 -0.002 0.000 0.358 354 H C 0.475 175.824 175.328 0.035 0.000 1.212 354 H CA -0.567 55.554 56.048 0.121 0.000 1.356 354 H CB 1.505 31.404 29.762 0.228 0.000 1.525 354 H HN 0.641 nan 8.280 nan 0.000 0.578 355 E N 1.263 121.547 120.200 0.140 0.000 2.153 355 E HA -0.207 4.142 4.350 -0.002 0.000 0.194 355 E C 1.081 177.700 176.600 0.032 0.000 0.988 355 E CA 1.294 57.742 56.400 0.081 0.000 0.811 355 E CB 0.248 30.003 29.700 0.091 0.000 0.746 355 E HN 0.574 nan 8.360 nan 0.000 0.466 356 E N 0.647 120.819 120.200 -0.047 0.000 2.077 356 E HA -0.184 4.165 4.350 -0.002 0.000 0.193 356 E C 1.813 178.251 176.600 -0.271 0.000 0.989 356 E CA 1.584 57.835 56.400 -0.248 0.000 0.800 356 E CB -0.019 29.309 29.700 -0.620 0.000 0.746 356 E HN 0.405 nan 8.360 nan 0.000 0.452 357 E N -0.709 119.364 120.200 -0.212 0.000 2.158 357 E HA -0.156 4.193 4.350 -0.002 0.000 0.191 357 E C 1.889 178.458 176.600 -0.052 0.000 0.982 357 E CA 0.977 57.292 56.400 -0.141 0.000 0.823 357 E CB -0.150 29.477 29.700 -0.122 0.000 0.766 357 E HN 0.353 nan 8.360 nan 0.000 0.468 358 H N 0.844 119.847 119.070 -0.112 0.000 2.326 358 H HA -0.055 4.500 4.556 -0.002 0.000 0.301 358 H C 2.049 177.267 175.328 -0.183 0.000 1.081 358 H CA 1.455 57.424 56.048 -0.131 0.000 1.334 358 H CB -0.225 29.458 29.762 -0.131 0.000 1.385 358 H HN -0.043 nan 8.280 nan 0.000 0.504 359 V N 0.406 120.229 119.914 -0.151 0.000 2.407 359 V HA -0.210 3.909 4.120 -0.002 0.000 0.248 359 V C 2.533 178.592 176.094 -0.059 0.000 1.055 359 V CA 1.757 63.941 62.300 -0.193 0.000 1.049 359 V CB -0.490 31.302 31.823 -0.051 0.000 0.662 359 V HN 0.438 nan 8.190 nan 0.000 0.455 360 L N -1.151 120.035 121.223 -0.063 0.000 1.994 360 L HA -0.191 4.147 4.340 -0.002 0.000 0.208 360 L C 2.458 179.311 176.870 -0.027 0.000 1.071 360 L CA 1.523 56.348 54.840 -0.026 0.000 0.745 360 L CB -0.689 41.344 42.059 -0.044 0.000 0.892 360 L HN 0.348 nan 8.230 nan 0.000 0.431 361 L N -0.337 120.843 121.223 -0.073 0.000 2.089 361 L HA -0.276 4.063 4.340 -0.002 0.000 0.213 361 L C 2.441 179.261 176.870 -0.084 0.000 1.079 361 L CA 1.899 56.694 54.840 -0.075 0.000 0.758 361 L CB -0.369 41.629 42.059 -0.102 0.000 0.891 361 L HN 0.199 nan 8.230 nan 0.000 0.433 362 M N -1.725 117.785 119.600 -0.149 0.000 2.175 362 M HA -0.130 4.348 4.480 -0.002 0.000 0.264 362 M C 2.217 178.558 176.300 0.070 0.000 1.063 362 M CA 1.588 56.821 55.300 -0.112 0.000 1.119 362 M CB -0.397 32.012 32.600 -0.319 0.000 1.377 362 M HN 0.419 nan 8.290 nan 0.000 0.415 363 A N 0.438 123.339 122.820 0.135 0.000 1.897 363 A HA -0.087 4.232 4.320 -0.002 0.000 0.215 363 A C 2.029 179.635 177.584 0.038 0.000 1.181 363 A CA 1.236 53.331 52.037 0.096 0.000 0.620 363 A CB -0.769 18.257 19.000 0.043 0.000 0.821 363 A HN 0.426 nan 8.150 nan 0.000 0.443 364 I N -0.767 119.821 120.570 0.029 0.000 2.179 364 I HA -0.296 3.873 4.170 -0.002 0.000 0.242 364 I C 2.698 178.829 176.117 0.022 0.000 1.088 364 I CA 1.295 62.612 61.300 0.029 0.000 1.357 364 I CB -0.388 37.631 38.000 0.031 0.000 1.051 364 I HN 0.563 nan 8.210 nan 0.000 0.409 365 C N 0.952 120.257 119.300 0.008 0.000 2.425 365 C HA -0.154 4.304 4.460 -0.002 0.000 0.277 365 C C 2.686 177.684 174.990 0.013 0.000 1.280 365 C CA 0.779 59.797 59.018 0.002 0.000 1.744 365 C CB -1.011 26.720 27.740 -0.015 0.000 1.989 365 C HN 0.481 nan 8.230 nan 0.000 0.491 366 L N 0.125 121.361 121.223 0.022 0.000 2.217 366 L HA 0.095 4.434 4.340 -0.002 0.000 0.211 366 L C 1.479 178.386 176.870 0.063 0.000 1.107 366 L CA 1.015 55.871 54.840 0.026 0.000 0.783 366 L CB -0.101 41.952 42.059 -0.009 0.000 0.919 366 L HN 0.391 nan 8.230 nan 0.000 0.442 367 L N -0.728 120.532 121.223 0.062 0.000 2.912 367 L HA 0.164 4.503 4.340 -0.002 0.000 0.240 367 L C 0.374 177.281 176.870 0.062 0.000 1.262 367 L CA -0.317 54.572 54.840 0.082 0.000 1.058 367 L CB 0.094 42.200 42.059 0.078 0.000 1.383 367 L HN -0.013 nan 8.230 nan 0.000 0.512 368 S N 1.442 117.172 115.700 0.050 0.000 2.430 368 S HA 0.153 4.622 4.470 -0.002 0.000 0.282 368 S C -1.404 173.223 174.600 0.046 0.000 1.186 368 S CA -0.950 57.273 58.200 0.038 0.000 1.060 368 S CB 1.150 64.362 63.200 0.021 0.000 0.966 368 S HN 0.104 nan 8.310 nan 0.000 0.501 369 P HA -0.097 nan 4.420 nan 0.000 0.219 369 P C 0.187 177.512 177.300 0.042 0.000 1.146 369 P CA 0.805 63.947 63.100 0.069 0.000 0.808 369 P CB -0.047 31.708 31.700 0.092 0.000 0.779 370 D N 0.845 121.256 120.400 0.018 0.000 2.767 370 D HA 0.025 4.663 4.640 -0.002 0.000 0.231 370 D C 0.029 176.329 176.300 -0.000 0.000 1.105 370 D CA 0.221 54.218 54.000 -0.006 0.000 1.024 370 D CB -0.167 40.627 40.800 -0.010 0.000 1.123 370 D HN 0.098 nan 8.370 nan 0.000 0.470 371 R N 1.806 122.312 120.500 0.008 0.000 2.513 371 R HA 0.361 4.699 4.340 -0.002 0.000 0.301 371 R C -2.683 173.624 176.300 0.011 0.000 0.968 371 R CA -2.052 54.057 56.100 0.014 0.000 0.872 371 R CB 1.748 32.066 30.300 0.029 0.000 1.177 371 R HN 0.134 nan 8.270 nan 0.000 0.444 372 P HA 0.027 nan 4.420 nan 0.000 0.264 372 P C 0.635 177.945 177.300 0.015 0.000 1.193 372 P CA 0.702 63.806 63.100 0.008 0.000 0.763 372 P CB 0.722 32.427 31.700 0.009 0.000 0.810 373 G N 1.981 110.789 108.800 0.014 0.000 2.238 373 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.217 373 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.217 373 G C 0.061 174.974 174.900 0.022 0.000 0.996 373 G CA -0.009 45.102 45.100 0.018 0.000 0.632 373 G HN 0.697 nan 8.290 nan 0.000 0.503 374 V N -0.171 119.760 119.914 0.028 0.000 2.529 374 V HA 0.573 4.692 4.120 -0.002 0.000 0.292 374 V C 1.238 177.369 176.094 0.062 0.000 1.028 374 V CA 0.396 62.722 62.300 0.043 0.000 1.074 374 V CB 1.392 33.250 31.823 0.058 0.000 0.958 374 V HN 0.298 nan 8.190 nan 0.000 0.481 375 Q N 2.291 122.120 119.800 0.049 0.000 2.080 375 Q HA 0.051 4.390 4.340 -0.002 0.000 0.195 375 Q C 1.052 177.087 176.000 0.059 0.000 0.989 375 Q CA 0.860 56.694 55.803 0.052 0.000 0.838 375 Q CB -0.306 28.438 28.738 0.011 0.000 0.915 375 Q HN 0.941 nan 8.270 nan 0.000 0.482 376 D N 1.552 121.951 120.400 -0.002 0.000 2.848 376 D HA -0.048 4.591 4.640 -0.002 0.000 0.232 376 D C 0.929 177.188 176.300 -0.067 0.000 1.107 376 D CA -0.017 53.944 54.000 -0.065 0.000 1.020 376 D CB -0.384 40.376 40.800 -0.067 0.000 1.148 376 D HN 0.335 nan 8.370 nan 0.000 0.453 377 H N -2.124 116.941 119.070 -0.010 0.000 2.568 377 H HA -0.035 4.520 4.556 -0.002 0.000 0.281 377 H C 1.304 176.631 175.328 -0.002 0.000 1.028 377 H CA 0.544 56.590 56.048 -0.003 0.000 1.199 377 H CB 0.036 29.798 29.762 -0.000 0.000 1.352 377 H HN 0.079 nan 8.280 nan 0.000 0.605 378 V N 0.105 119.798 119.914 -0.368 0.000 2.500 378 V HA -0.057 4.062 4.120 -0.002 0.000 0.243 378 V C 2.770 178.809 176.094 -0.092 0.000 1.039 378 V CA 1.493 63.656 62.300 -0.229 0.000 1.053 378 V CB -0.431 31.230 31.823 -0.270 0.000 0.695 378 V HN 0.382 nan 8.190 nan 0.000 0.463 379 R N 0.340 120.788 120.500 -0.087 0.000 2.057 379 R HA -0.054 4.285 4.340 -0.002 0.000 0.229 379 R C 2.359 178.647 176.300 -0.020 0.000 1.136 379 R CA 1.697 57.767 56.100 -0.049 0.000 0.952 379 R CB -0.357 29.910 30.300 -0.055 0.000 0.848 379 R HN 0.413 nan 8.270 nan 0.000 0.430 380 I N 1.220 121.783 120.570 -0.010 0.000 2.300 380 I HA -0.303 3.866 4.170 -0.002 0.000 0.252 380 I C 2.378 178.517 176.117 0.036 0.000 1.119 380 I CA 1.602 62.915 61.300 0.021 0.000 1.384 380 I CB -0.310 37.714 38.000 0.039 0.000 1.062 380 I HN 0.334 nan 8.210 nan 0.000 0.426 381 E N 1.348 121.569 120.200 0.035 0.000 2.072 381 E HA -0.176 4.173 4.350 -0.002 0.000 0.191 381 E C 2.097 178.716 176.600 0.031 0.000 0.985 381 E CA 1.604 58.031 56.400 0.044 0.000 0.801 381 E CB -0.137 29.597 29.700 0.057 0.000 0.750 381 E HN 0.422 nan 8.360 nan 0.000 0.452 382 A N 0.559 123.388 122.820 0.015 0.000 1.873 382 A HA -0.076 4.243 4.320 -0.002 0.000 0.215 382 A C 2.309 179.903 177.584 0.016 0.000 1.186 382 A CA 1.328 53.372 52.037 0.011 0.000 0.616 382 A CB -0.806 18.193 19.000 -0.001 0.000 0.823 382 A HN 0.330 nan 8.150 nan 0.000 0.442 383 L N -0.693 120.541 121.223 0.017 0.000 1.990 383 L HA -0.308 4.031 4.340 -0.002 0.000 0.213 383 L C 2.929 179.818 176.870 0.031 0.000 1.072 383 L CA 2.115 56.968 54.840 0.023 0.000 0.755 383 L CB -0.592 41.486 42.059 0.031 0.000 0.889 383 L HN 0.567 nan 8.230 nan 0.000 0.432 384 Q N -0.072 119.752 119.800 0.039 0.000 2.197 384 Q HA -0.267 4.072 4.340 -0.002 0.000 0.207 384 Q C 1.599 177.628 176.000 0.047 0.000 0.984 384 Q CA 2.122 57.952 55.803 0.045 0.000 0.869 384 Q CB -0.004 28.763 28.738 0.049 0.000 0.906 384 Q HN 0.521 nan 8.270 nan 0.000 0.426 385 D N -0.462 119.962 120.400 0.041 0.000 2.149 385 D HA -0.130 4.509 4.640 -0.002 0.000 0.201 385 D C 1.809 178.127 176.300 0.030 0.000 0.972 385 D CA 0.901 54.925 54.000 0.040 0.000 0.835 385 D CB -0.181 40.638 40.800 0.031 0.000 0.966 385 D HN 0.223 nan 8.370 nan 0.000 0.476 386 R N 0.141 120.655 120.500 0.023 0.000 2.073 386 R HA -0.116 4.223 4.340 -0.002 0.000 0.234 386 R C 1.745 178.057 176.300 0.019 0.000 1.134 386 R CA 0.907 57.016 56.100 0.016 0.000 0.952 386 R CB -0.229 30.078 30.300 0.012 0.000 0.850 386 R HN 0.069 nan 8.270 nan 0.000 0.433 387 L N 0.422 121.662 121.223 0.027 0.000 2.046 387 L HA -0.181 4.158 4.340 -0.002 0.000 0.208 387 L C 2.463 179.364 176.870 0.052 0.000 1.077 387 L CA 1.398 56.257 54.840 0.032 0.000 0.747 387 L CB -0.874 41.204 42.059 0.031 0.000 0.896 387 L HN 0.348 nan 8.230 nan 0.000 0.432 388 C N -0.679 118.665 119.300 0.074 0.000 2.422 388 C HA -0.130 4.329 4.460 -0.002 0.000 0.279 388 C C 2.336 177.340 174.990 0.024 0.000 1.305 388 C CA 0.430 59.527 59.018 0.132 0.000 1.757 388 C CB -0.877 26.972 27.740 0.182 0.000 1.962 388 C HN 0.527 nan 8.230 nan 0.000 0.499 389 D N 0.431 120.826 120.400 -0.008 0.000 2.123 389 D HA -0.080 4.559 4.640 -0.002 0.000 0.200 389 D C 2.133 178.408 176.300 -0.040 0.000 0.976 389 D CA 0.849 54.816 54.000 -0.055 0.000 0.831 389 D CB -0.149 40.633 40.800 -0.029 0.000 0.974 389 D HN 0.212 nan 8.370 nan 0.000 0.469 390 V N 0.797 120.712 119.914 0.003 0.000 2.515 390 V HA -0.169 3.949 4.120 -0.002 0.000 0.250 390 V C 2.236 178.368 176.094 0.063 0.000 1.058 390 V CA 0.952 63.273 62.300 0.034 0.000 1.064 390 V CB -0.335 31.509 31.823 0.035 0.000 0.675 390 V HN 0.200 nan 8.190 nan 0.000 0.461 391 L N -0.118 121.132 121.223 0.045 0.000 2.093 391 L HA -0.145 4.194 4.340 -0.002 0.000 0.208 391 L C 2.355 179.253 176.870 0.046 0.000 1.085 391 L CA 1.850 56.738 54.840 0.080 0.000 0.755 391 L CB -0.659 41.484 42.059 0.139 0.000 0.904 391 L HN 0.321 nan 8.230 nan 0.000 0.435 392 Q N -0.748 118.966 119.800 -0.144 0.000 2.049 392 Q HA -0.103 4.235 4.340 -0.002 0.000 0.198 392 Q C 2.283 178.210 176.000 -0.122 0.000 0.971 392 Q CA 1.484 57.107 55.803 -0.300 0.000 0.833 392 Q CB -0.316 28.088 28.738 -0.556 0.000 0.896 392 Q HN 0.673 nan 8.270 nan 0.000 0.434 393 A N 0.487 123.266 122.820 -0.069 0.000 1.865 393 A HA -0.252 4.066 4.320 -0.002 0.000 0.217 393 A C 1.917 179.502 177.584 0.001 0.000 1.191 393 A CA 1.574 53.589 52.037 -0.037 0.000 0.623 393 A CB -1.124 17.869 19.000 -0.010 0.000 0.826 393 A HN 0.503 nan 8.150 nan 0.000 0.444 394 Y N 0.647 120.933 120.300 -0.023 0.000 2.014 394 Y HA -0.293 4.256 4.550 -0.002 0.000 0.272 394 Y C 2.134 178.046 175.900 0.021 0.000 1.164 394 Y CA 2.210 60.318 58.100 0.014 0.000 1.114 394 Y CB -0.433 38.041 38.460 0.023 0.000 0.961 394 Y HN 0.285 nan 8.280 nan 0.000 0.489 395 I N 0.132 120.796 120.570 0.157 0.000 2.194 395 I HA -0.380 3.789 4.170 -0.002 0.000 0.246 395 I C 2.804 178.922 176.117 0.001 0.000 1.093 395 I CA 1.740 63.084 61.300 0.073 0.000 1.355 395 I CB -0.555 37.477 38.000 0.052 0.000 1.046 395 I HN 0.286 nan 8.210 nan 0.000 0.413 396 R N 1.674 122.151 120.500 -0.039 0.000 2.066 396 R HA -0.177 4.162 4.340 -0.002 0.000 0.232 396 R C 2.370 178.629 176.300 -0.069 0.000 1.131 396 R CA 2.207 58.274 56.100 -0.055 0.000 0.955 396 R CB -0.310 29.939 30.300 -0.086 0.000 0.851 396 R HN 0.562 nan 8.270 nan 0.000 0.432 397 I N -1.526 118.982 120.570 -0.103 0.000 2.867 397 I HA -0.021 4.148 4.170 -0.002 0.000 0.265 397 I C 1.177 177.210 176.117 -0.140 0.000 1.162 397 I CA 0.665 61.910 61.300 -0.091 0.000 1.471 397 I CB 0.110 38.072 38.000 -0.064 0.000 1.123 397 I HN -0.003 nan 8.210 nan 0.000 0.440 398 Q N -0.020 119.600 119.800 -0.300 0.000 2.281 398 Q HA 0.137 4.476 4.340 -0.002 0.000 0.215 398 Q C -0.205 175.695 176.000 -0.166 0.000 0.867 398 Q CA 0.348 55.945 55.803 -0.343 0.000 0.940 398 Q CB 0.273 28.540 28.738 -0.785 0.000 1.111 398 Q HN 0.617 nan 8.270 nan 0.000 0.513 399 H N 2.497 121.425 119.070 -0.237 0.000 2.632 399 H HA 0.227 4.782 4.556 -0.002 0.000 0.258 399 H C -2.306 172.984 175.328 -0.064 0.000 1.278 399 H CA -1.967 53.998 56.048 -0.138 0.000 1.352 399 H CB 0.849 30.493 29.762 -0.197 0.000 1.418 399 H HN -0.095 nan 8.280 nan 0.000 0.513 400 P HA 0.108 nan 4.420 nan 0.000 0.267 400 P C 0.897 178.136 177.300 -0.102 0.000 1.209 400 P CA 1.115 64.158 63.100 -0.094 0.000 0.763 400 P CB 1.203 32.857 31.700 -0.077 0.000 0.816 401 G N 2.663 111.450 108.800 -0.022 0.000 2.217 401 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.246 401 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.246 401 G C 0.647 175.585 174.900 0.063 0.000 0.990 401 G CA -0.088 45.015 45.100 0.005 0.000 0.627 401 G HN 0.872 nan 8.290 nan 0.000 0.522 402 G N 0.273 109.160 108.800 0.145 0.000 3.506 402 G HA2 0.508 4.467 3.960 -0.002 0.000 0.268 402 G HA3 0.508 4.467 3.960 -0.002 0.000 0.268 402 G C 1.126 176.097 174.900 0.118 0.000 0.959 402 G CA 0.108 45.342 45.100 0.223 0.000 1.823 402 G HN 0.308 nan 8.290 nan 0.000 0.615 403 R N 0.852 121.397 120.500 0.076 0.000 2.100 403 R HA 0.061 4.400 4.340 -0.002 0.000 0.220 403 R C 1.779 178.116 176.300 0.062 0.000 1.091 403 R CA 0.408 56.541 56.100 0.055 0.000 0.986 403 R CB -0.564 29.759 30.300 0.037 0.000 0.888 403 R HN 0.461 nan 8.270 nan 0.000 0.444 404 L N 0.451 121.709 121.223 0.058 0.000 2.307 404 L HA 0.077 4.415 4.340 -0.002 0.000 0.211 404 L C 2.135 179.038 176.870 0.056 0.000 1.099 404 L CA 0.473 55.344 54.840 0.052 0.000 0.816 404 L CB -1.111 40.969 42.059 0.035 0.000 0.952 404 L HN -0.039 nan 8.230 nan 0.000 0.455 405 L N -0.207 121.050 121.223 0.056 0.000 2.012 405 L HA -0.373 3.966 4.340 -0.002 0.000 0.236 405 L C 2.539 179.431 176.870 0.038 0.000 1.099 405 L CA 2.257 57.115 54.840 0.029 0.000 0.821 405 L CB -1.110 40.947 42.059 -0.003 0.000 0.918 405 L HN 0.321 nan 8.230 nan 0.000 0.445 406 Y N 0.088 120.366 120.300 -0.037 0.000 2.029 406 Y HA -0.428 4.121 4.550 -0.002 0.000 0.269 406 Y C 2.359 178.249 175.900 -0.016 0.000 1.201 406 Y CA 2.728 60.811 58.100 -0.028 0.000 1.115 406 Y CB -1.128 37.322 38.460 -0.016 0.000 0.945 406 Y HN 0.388 nan 8.280 nan 0.000 0.497 407 A N -0.181 122.593 122.820 -0.076 0.000 1.978 407 A HA -0.219 4.100 4.320 -0.002 0.000 0.220 407 A C 2.227 179.730 177.584 -0.135 0.000 1.170 407 A CA 2.017 53.969 52.037 -0.141 0.000 0.636 407 A CB -0.589 18.407 19.000 -0.006 0.000 0.810 407 A HN 0.604 nan 8.150 nan 0.000 0.448 408 K N -0.995 119.354 120.400 -0.084 0.000 2.103 408 K HA 0.007 4.326 4.320 -0.002 0.000 0.204 408 K C 2.039 178.586 176.600 -0.089 0.000 1.052 408 K CA 1.443 57.691 56.287 -0.065 0.000 0.945 408 K CB -0.246 32.231 32.500 -0.038 0.000 0.722 408 K HN 0.504 nan 8.250 nan 0.000 0.443 409 M N 0.523 120.045 119.600 -0.129 0.000 2.132 409 M HA -0.123 4.356 4.480 -0.002 0.000 0.263 409 M C 1.999 178.209 176.300 -0.151 0.000 1.065 409 M CA 1.151 56.375 55.300 -0.127 0.000 1.122 409 M CB -0.162 32.360 32.600 -0.130 0.000 1.365 409 M HN 0.072 nan 8.290 nan 0.000 0.411 410 I N 0.099 120.508 120.570 -0.269 0.000 2.315 410 I HA -0.245 3.924 4.170 -0.002 0.000 0.248 410 I C 2.515 178.564 176.117 -0.113 0.000 1.117 410 I CA 1.392 62.550 61.300 -0.235 0.000 1.404 410 I CB -1.372 36.420 38.000 -0.346 0.000 1.071 410 I HN 0.395 nan 8.210 nan 0.000 0.419 411 Q N 1.161 120.906 119.800 -0.092 0.000 2.135 411 Q HA -0.203 4.136 4.340 -0.002 0.000 0.204 411 Q C 2.044 178.054 176.000 0.018 0.000 0.981 411 Q CA 1.293 57.076 55.803 -0.034 0.000 0.856 411 Q CB -0.065 28.657 28.738 -0.026 0.000 0.902 411 Q HN 0.392 nan 8.270 nan 0.000 0.425 412 K N 0.383 120.810 120.400 0.045 0.000 2.211 412 K HA -0.084 4.234 4.320 -0.002 0.000 0.204 412 K C 2.177 178.874 176.600 0.162 0.000 1.047 412 K CA 0.627 57.031 56.287 0.195 0.000 0.935 412 K CB -0.319 32.289 32.500 0.179 0.000 0.728 412 K HN 0.296 nan 8.250 nan 0.000 0.452 413 L N 0.129 121.377 121.223 0.042 0.000 2.109 413 L HA -0.062 4.277 4.340 -0.002 0.000 0.207 413 L C 2.490 179.341 176.870 -0.033 0.000 1.086 413 L CA 0.927 55.764 54.840 -0.005 0.000 0.760 413 L CB -0.583 41.461 42.059 -0.024 0.000 0.910 413 L HN 0.049 nan 8.230 nan 0.000 0.437 414 A N -0.022 122.785 122.820 -0.022 0.000 1.972 414 A HA -0.215 4.104 4.320 -0.002 0.000 0.219 414 A C 1.892 179.449 177.584 -0.044 0.000 1.169 414 A CA 1.843 53.863 52.037 -0.029 0.000 0.635 414 A CB -0.417 18.572 19.000 -0.019 0.000 0.810 414 A HN 0.364 nan 8.150 nan 0.000 0.446 415 D N 0.090 120.470 120.400 -0.033 0.000 2.144 415 D HA -0.082 4.557 4.640 -0.002 0.000 0.200 415 D C 1.920 178.085 176.300 -0.225 0.000 0.978 415 D CA 0.914 54.870 54.000 -0.073 0.000 0.833 415 D CB -0.320 40.506 40.800 0.043 0.000 0.961 415 D HN 0.459 nan 8.370 nan 0.000 0.470 416 L N 0.796 121.849 121.223 -0.282 0.000 2.083 416 L HA -0.144 4.195 4.340 -0.002 0.000 0.209 416 L C 2.591 179.340 176.870 -0.203 0.000 1.083 416 L CA 0.877 55.507 54.840 -0.350 0.000 0.752 416 L CB -0.215 41.682 42.059 -0.270 0.000 0.899 416 L HN -0.072 nan 8.230 nan 0.000 0.433 417 R N -0.198 120.225 120.500 -0.128 0.000 2.083 417 R HA -0.126 4.213 4.340 -0.002 0.000 0.237 417 R C 2.407 178.657 176.300 -0.083 0.000 1.137 417 R CA 1.758 57.807 56.100 -0.084 0.000 0.951 417 R CB -1.072 29.194 30.300 -0.057 0.000 0.851 417 R HN 0.340 nan 8.270 nan 0.000 0.434 418 S N 1.567 117.214 115.700 -0.088 0.000 2.356 418 S HA -0.059 4.410 4.470 -0.002 0.000 0.223 418 S C 2.200 176.749 174.600 -0.085 0.000 1.032 418 S CA 1.009 59.166 58.200 -0.073 0.000 1.005 418 S CB -0.298 62.866 63.200 -0.061 0.000 0.867 418 S HN 0.200 nan 8.310 nan 0.000 0.449 419 L N 1.962 123.103 121.223 -0.136 0.000 2.083 419 L HA -0.132 4.207 4.340 -0.002 0.000 0.209 419 L C 2.564 179.369 176.870 -0.109 0.000 1.083 419 L CA 0.921 55.674 54.840 -0.145 0.000 0.752 419 L CB -0.628 41.277 42.059 -0.257 0.000 0.899 419 L HN 0.328 nan 8.230 nan 0.000 0.433 420 N N 0.399 119.030 118.700 -0.115 0.000 2.120 420 N HA -0.239 4.500 4.740 -0.002 0.000 0.188 420 N C 1.853 177.345 175.510 -0.030 0.000 1.024 420 N CA 1.566 54.572 53.050 -0.074 0.000 0.852 420 N CB 0.118 38.561 38.487 -0.073 0.000 1.003 420 N HN 0.234 nan 8.380 nan 0.000 0.424 421 E N 0.858 121.034 120.200 -0.040 0.000 2.152 421 E HA -0.078 4.271 4.350 -0.002 0.000 0.192 421 E C 1.540 178.122 176.600 -0.031 0.000 0.983 421 E CA 0.992 57.373 56.400 -0.032 0.000 0.818 421 E CB -0.095 29.586 29.700 -0.033 0.000 0.758 421 E HN 0.278 nan 8.360 nan 0.000 0.467 422 E N -0.341 119.844 120.200 -0.025 0.000 2.107 422 E HA -0.174 4.175 4.350 -0.002 0.000 0.191 422 E C 1.992 178.595 176.600 0.004 0.000 0.982 422 E CA 0.937 57.328 56.400 -0.014 0.000 0.809 422 E CB -0.506 29.187 29.700 -0.012 0.000 0.756 422 E HN 0.534 nan 8.360 nan 0.000 0.459 423 H N 0.779 119.798 119.070 -0.085 0.000 2.326 423 H HA -0.014 4.541 4.556 -0.002 0.000 0.301 423 H C 1.951 177.244 175.328 -0.058 0.000 1.081 423 H CA 1.617 57.616 56.048 -0.082 0.000 1.334 423 H CB 0.378 30.013 29.762 -0.212 0.000 1.385 423 H HN 0.001 nan 8.280 nan 0.000 0.504 424 S N 0.802 116.402 115.700 -0.167 0.000 2.381 424 S HA -0.196 4.272 4.470 -0.002 0.000 0.230 424 S C 2.095 176.599 174.600 -0.159 0.000 1.052 424 S CA 1.769 59.867 58.200 -0.169 0.000 1.068 424 S CB -0.156 63.003 63.200 -0.068 0.000 0.918 424 S HN 0.466 nan 8.310 nan 0.000 0.448 425 K N 0.754 121.076 120.400 -0.130 0.000 1.985 425 K HA -0.104 4.215 4.320 -0.002 0.000 0.210 425 K C 2.568 179.061 176.600 -0.177 0.000 1.047 425 K CA 1.407 57.612 56.287 -0.137 0.000 0.932 425 K CB -0.254 32.192 32.500 -0.091 0.000 0.716 425 K HN 0.432 nan 8.250 nan 0.000 0.439 426 Q N -0.432 119.279 119.800 -0.148 0.000 2.124 426 Q HA -0.208 4.131 4.340 -0.002 0.000 0.202 426 Q C 2.032 177.859 176.000 -0.287 0.000 0.977 426 Q CA 1.558 57.253 55.803 -0.179 0.000 0.850 426 Q CB -0.215 28.487 28.738 -0.059 0.000 0.901 426 Q HN 0.407 nan 8.270 nan 0.000 0.429 427 Y N 1.445 121.474 120.300 -0.453 0.000 2.242 427 Y HA -0.189 4.360 4.550 -0.001 0.000 0.291 427 Y C 2.470 178.173 175.900 -0.329 0.000 1.137 427 Y CA 1.422 59.244 58.100 -0.463 0.000 1.181 427 Y CB -0.014 37.991 38.460 -0.758 0.000 0.989 427 Y HN -0.084 nan 8.280 nan 0.000 0.527 428 R N -0.099 120.236 120.500 -0.275 0.000 2.083 428 R HA -0.176 4.163 4.340 -0.002 0.000 0.237 428 R C 2.276 178.130 176.300 -0.744 0.000 1.137 428 R CA 2.028 57.839 56.100 -0.481 0.000 0.951 428 R CB -0.405 29.606 30.300 -0.483 0.000 0.851 428 R HN 0.389 nan 8.270 nan 0.000 0.434 429 S N 1.506 116.896 115.700 -0.517 0.000 2.351 429 S HA -0.209 4.259 4.470 -0.002 0.000 0.220 429 S C 1.936 176.402 174.600 -0.224 0.000 1.035 429 S CA 1.516 59.502 58.200 -0.356 0.000 1.031 429 S CB -0.566 62.498 63.200 -0.226 0.000 0.928 429 S HN 0.442 nan 8.310 nan 0.000 0.433 430 L N 2.142 123.200 121.223 -0.274 0.000 2.012 430 L HA -0.192 4.147 4.340 -0.002 0.000 0.210 430 L C 2.460 179.215 176.870 -0.191 0.000 1.073 430 L CA 2.085 56.804 54.840 -0.201 0.000 0.748 430 L CB -0.684 41.160 42.059 -0.358 0.000 0.891 430 L HN 0.487 nan 8.230 nan 0.000 0.431 431 S N -0.907 114.544 115.700 -0.415 0.000 2.419 431 S HA -0.161 4.308 4.470 -0.002 0.000 0.233 431 S C 1.793 176.473 174.600 0.133 0.000 1.016 431 S CA 0.838 58.894 58.200 -0.240 0.000 0.974 431 S CB -0.849 62.129 63.200 -0.370 0.000 0.786 431 S HN 0.442 nan 8.310 nan 0.000 0.492 432 F N 2.090 121.957 119.950 -0.138 0.000 2.325 432 F HA 0.252 4.778 4.527 -0.002 0.000 0.299 432 F C 1.400 177.149 175.800 -0.085 0.000 1.090 432 F CA -0.097 57.852 58.000 -0.084 0.000 1.392 432 F CB -0.780 38.177 39.000 -0.071 0.000 1.053 432 F HN 0.333 nan 8.300 nan 0.000 0.521 433 Q N 2.366 122.219 119.800 0.088 0.000 2.377 433 Q HA 0.109 4.448 4.340 -0.002 0.000 0.249 433 Q C -1.500 174.456 176.000 -0.074 0.000 1.005 433 Q CA -1.796 53.977 55.803 -0.050 0.000 0.912 433 Q CB 0.953 29.591 28.738 -0.167 0.000 1.223 433 Q HN 0.036 nan 8.270 nan 0.000 0.459 434 P HA -0.272 nan 4.420 nan 0.000 0.218 434 P C 0.776 178.043 177.300 -0.054 0.000 1.146 434 P CA 1.402 64.473 63.100 -0.048 0.000 0.813 434 P CB 0.306 31.977 31.700 -0.050 0.000 0.778 435 E N -0.107 120.019 120.200 -0.125 0.000 2.274 435 E HA -0.195 4.154 4.350 -0.002 0.000 0.194 435 E C 1.482 178.080 176.600 -0.003 0.000 0.996 435 E CA 1.101 57.437 56.400 -0.107 0.000 0.840 435 E CB -1.053 28.533 29.700 -0.190 0.000 0.772 435 E HN 0.497 nan 8.360 nan 0.000 0.491 436 H N 0.936 119.986 119.070 -0.034 0.000 2.406 436 H HA 0.055 4.611 4.556 -0.001 0.000 0.304 436 H C 2.529 177.828 175.328 -0.048 0.000 1.042 436 H CA 0.885 56.904 56.048 -0.049 0.000 1.360 436 H CB 0.411 30.125 29.762 -0.081 0.000 1.448 436 H HN 0.267 nan 8.280 nan 0.000 0.553 437 S N 1.842 117.590 115.700 0.081 0.000 2.400 437 S HA -0.247 4.222 4.470 -0.002 0.000 0.232 437 S C 2.137 176.764 174.600 0.044 0.000 1.025 437 S CA 1.484 59.706 58.200 0.037 0.000 0.993 437 S CB -0.571 62.645 63.200 0.027 0.000 0.808 437 S HN 0.537 nan 8.310 nan 0.000 0.478 438 M N -0.615 119.008 119.600 0.039 0.000 2.632 438 M HA 0.095 4.574 4.480 -0.002 0.000 0.256 438 M C 1.515 177.836 176.300 0.035 0.000 1.080 438 M CA 1.039 56.358 55.300 0.032 0.000 1.084 438 M CB -0.303 32.310 32.600 0.022 0.000 1.439 438 M HN 0.108 nan 8.290 nan 0.000 0.509 439 Q N 1.357 121.183 119.800 0.043 0.000 2.376 439 Q HA 0.354 4.693 4.340 -0.002 0.000 0.206 439 Q C 1.031 177.045 176.000 0.024 0.000 0.921 439 Q CA 0.423 56.246 55.803 0.032 0.000 0.911 439 Q CB 0.094 28.850 28.738 0.031 0.000 1.032 439 Q HN 0.590 nan 8.270 nan 0.000 0.510 440 L N 1.155 122.402 121.223 0.041 0.000 2.475 440 L HA 0.148 4.487 4.340 -0.002 0.000 0.250 440 L C 0.926 177.819 176.870 0.038 0.000 1.224 440 L CA -0.112 54.764 54.840 0.060 0.000 0.821 440 L CB 0.089 42.223 42.059 0.124 0.000 1.141 440 L HN 0.031 nan 8.230 nan 0.000 0.494 441 T N -3.623 110.950 114.554 0.031 0.000 2.945 441 T HA 0.360 4.708 4.350 -0.002 0.000 0.286 441 T C -2.097 172.613 174.700 0.017 0.000 1.025 441 T CA -1.972 60.132 62.100 0.005 0.000 1.039 441 T CB 1.875 70.723 68.868 -0.033 0.000 1.068 441 T HN 0.260 nan 8.240 nan 0.000 0.497 442 P HA -0.100 nan 4.420 nan 0.000 0.215 442 P C 1.693 178.984 177.300 -0.015 0.000 1.157 442 P CA 0.457 63.560 63.100 0.005 0.000 0.874 442 P CB -0.034 31.666 31.700 0.000 0.000 0.790 443 L N -0.672 120.527 121.223 -0.040 0.000 2.042 443 L HA -0.143 4.196 4.340 -0.002 0.000 0.210 443 L C 2.182 178.970 176.870 -0.137 0.000 1.076 443 L CA 1.877 56.666 54.840 -0.084 0.000 0.749 443 L CB -1.182 40.820 42.059 -0.095 0.000 0.893 443 L HN -0.179 nan 8.230 nan 0.000 0.432 444 V N -0.440 119.415 119.914 -0.099 0.000 2.261 444 V HA -0.308 3.811 4.120 -0.002 0.000 0.246 444 V C 2.593 178.686 176.094 -0.002 0.000 1.047 444 V CA 2.001 64.238 62.300 -0.104 0.000 1.015 444 V CB -0.520 31.371 31.823 0.114 0.000 0.642 444 V HN 0.439 nan 8.190 nan 0.000 0.446 445 L N -0.094 121.195 121.223 0.110 0.000 2.081 445 L HA -0.272 4.067 4.340 -0.002 0.000 0.212 445 L C 2.578 179.504 176.870 0.093 0.000 1.080 445 L CA 2.261 57.208 54.840 0.177 0.000 0.754 445 L CB -0.468 41.667 42.059 0.127 0.000 0.893 445 L HN 0.506 nan 8.230 nan 0.000 0.433 446 E N -0.311 119.887 120.200 -0.002 0.000 2.122 446 E HA -0.131 4.218 4.350 -0.002 0.000 0.190 446 E C 2.176 178.719 176.600 -0.094 0.000 0.977 446 E CA 0.792 57.173 56.400 -0.031 0.000 0.820 446 E CB 0.258 29.934 29.700 -0.041 0.000 0.770 446 E HN 0.246 nan 8.360 nan 0.000 0.462 447 V N 0.316 120.087 119.914 -0.238 0.000 2.453 447 V HA -0.148 3.970 4.120 -0.002 0.000 0.247 447 V C 1.679 177.557 176.094 -0.360 0.000 1.048 447 V CA 1.464 63.534 62.300 -0.382 0.000 1.049 447 V CB -0.415 31.008 31.823 -0.666 0.000 0.672 447 V HN 0.314 nan 8.190 nan 0.000 0.457 448 F N 0.300 120.161 119.950 -0.148 0.000 2.765 448 F HA 0.373 4.899 4.527 -0.002 0.000 0.302 448 F C 1.642 177.382 175.800 -0.099 0.000 1.111 448 F CA -0.049 57.788 58.000 -0.272 0.000 1.359 448 F CB -0.093 38.414 39.000 -0.821 0.000 1.097 448 F HN 0.217 nan 8.300 nan 0.000 0.577 449 G N -0.342 108.543 108.800 0.141 0.000 2.572 449 G HA2 0.130 4.089 3.960 -0.002 0.000 0.261 449 G HA3 0.130 4.089 3.960 -0.002 0.000 0.261 449 G C 0.673 175.646 174.900 0.122 0.000 1.197 449 G CA -0.223 44.982 45.100 0.175 0.000 0.870 449 G HN 0.123 nan 8.290 nan 0.000 0.548 450 S N -0.428 115.349 115.700 0.129 0.000 2.524 450 S HA 0.127 4.596 4.470 -0.002 0.000 0.216 450 S C 1.752 176.391 174.600 0.064 0.000 0.987 450 S CA 0.997 59.253 58.200 0.094 0.000 0.909 450 S CB -0.330 62.935 63.200 0.109 0.000 0.781 450 S HN 0.882 nan 8.310 nan 0.000 0.521 451 E N 1.429 121.663 120.200 0.058 0.000 3.259 451 E HA 0.455 4.804 4.350 -0.002 0.000 0.307 451 E C 0.277 176.892 176.600 0.025 0.000 1.375 451 E CA 0.610 57.032 56.400 0.036 0.000 1.472 451 E CB -1.669 28.050 29.700 0.031 0.000 1.174 451 E HN 0.742 nan 8.360 nan 0.000 0.473 452 V N 0.000 119.930 119.914 0.026 0.000 2.409 452 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 452 V CA 0.000 62.311 62.300 0.018 0.000 1.235 452 V CB 0.000 31.835 31.823 0.021 0.000 1.184 452 V HN 0.000 nan 8.190 nan 0.000 0.556