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 3iid_1_A DATA FIRST_RESID 180 DATA SEQUENCE ADGFTVLSTK SLFLGQKLQV VQADIASIDS DAVVHPTNTD FYIGGEVGNT DATA SEQUENCE LEKKGGKEFV EAVLELRKKN GPLEVAGAAV SAGHGLPAKF VIHCNSPVWG DATA SEQUENCE ADKCEELLEK TVKNCLALAD DKKLKSIAFP SIGSGRNGFP KQTAAQLILK DATA SEQUENCE AISSYFVSTM SSSIKTVYFV LFDSESIGIY VQEMA 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 180 A HA 0.000 nan 4.320 nan 0.000 0.244 180 A C 0.000 177.608 177.584 0.040 0.000 1.274 180 A CA 0.000 52.084 52.037 0.078 0.000 0.836 180 A CB 0.000 19.041 19.000 0.069 0.000 0.831 181 D N 1.323 121.740 120.400 0.029 0.000 2.400 181 D HA 0.448 5.096 4.640 0.014 0.000 0.243 181 D C 1.019 177.365 176.300 0.076 0.000 1.184 181 D CA 0.644 54.665 54.000 0.035 0.000 0.853 181 D CB -0.300 40.502 40.800 0.004 0.000 0.944 181 D HN 1.772 nan 8.370 nan 0.000 0.501 182 G N -0.112 108.736 108.800 0.080 0.000 2.163 182 G HA2 0.263 4.231 3.960 0.014 0.000 0.239 182 G HA3 0.263 4.231 3.960 0.014 0.000 0.239 182 G C -0.344 174.661 174.900 0.175 0.000 1.148 182 G CA 0.219 45.377 45.100 0.096 0.000 0.880 182 G HN 0.621 nan 8.290 nan 0.000 0.466 183 F N 1.724 121.664 119.950 -0.016 0.000 2.630 183 F HA 0.486 5.021 4.527 0.013 0.000 0.325 183 F C -0.370 175.424 175.800 -0.011 0.000 1.184 183 F CA -0.620 57.366 58.000 -0.024 0.000 1.011 183 F CB 1.902 40.878 39.000 -0.040 0.000 1.268 183 F HN 0.496 nan 8.300 nan 0.000 0.480 184 T N 5.465 119.782 114.554 -0.395 0.000 2.879 184 T HA 0.464 4.822 4.350 0.014 0.000 0.290 184 T C -1.092 173.378 174.700 -0.383 0.000 0.993 184 T CA -0.605 61.358 62.100 -0.229 0.000 0.975 184 T CB 1.868 70.658 68.868 -0.130 0.000 0.981 184 T HN 0.297 nan 8.240 nan 0.000 0.439 185 V N 5.162 124.975 119.914 -0.168 0.000 2.432 185 V HA 0.242 4.370 4.120 0.014 0.000 0.271 185 V C 0.940 177.013 176.094 -0.035 0.000 1.046 185 V CA -0.068 62.177 62.300 -0.092 0.000 0.945 185 V CB 0.753 32.616 31.823 0.068 0.000 0.992 185 V HN 0.837 nan 8.190 nan 0.000 0.471 186 L N 3.677 124.882 121.223 -0.030 0.000 2.357 186 L HA 0.252 4.601 4.340 0.014 0.000 0.211 186 L C 0.894 177.844 176.870 0.134 0.000 1.075 186 L CA 0.603 55.474 54.840 0.052 0.000 0.830 186 L CB 0.404 42.497 42.059 0.058 0.000 0.996 186 L HN 0.812 nan 8.230 nan 0.000 0.467 187 S N -1.069 114.705 115.700 0.122 0.000 2.587 187 S HA 0.568 5.047 4.470 0.014 0.000 0.269 187 S C -0.609 174.052 174.600 0.102 0.000 1.154 187 S CA -0.355 57.935 58.200 0.149 0.000 0.824 187 S CB 2.068 65.437 63.200 0.283 0.000 1.118 187 S HN 0.076 nan 8.310 nan 0.000 0.462 188 T N -1.072 113.533 114.554 0.086 0.000 2.933 188 T HA 0.764 5.122 4.350 0.014 0.000 0.305 188 T C -1.207 173.520 174.700 0.045 0.000 1.092 188 T CA -0.663 61.470 62.100 0.055 0.000 1.008 188 T CB 1.707 70.601 68.868 0.042 0.000 1.102 188 T HN 1.041 nan 8.240 nan 0.000 0.469 189 K N 1.617 122.031 120.400 0.023 0.000 2.501 189 K HA 0.604 4.933 4.320 0.014 0.000 0.252 189 K C -0.917 175.673 176.600 -0.017 0.000 0.934 189 K CA -0.605 55.691 56.287 0.014 0.000 0.797 189 K CB 2.397 34.916 32.500 0.032 0.000 1.270 189 K HN 0.637 nan 8.250 nan 0.000 0.431 190 S N 4.413 120.102 115.700 -0.019 0.000 2.499 190 S HA 0.326 4.804 4.470 0.014 0.000 0.275 190 S C 0.201 174.783 174.600 -0.030 0.000 1.257 190 S CA -0.700 57.477 58.200 -0.038 0.000 1.050 190 S CB 0.009 63.188 63.200 -0.036 0.000 0.937 190 S HN 0.531 nan 8.310 nan 0.000 0.490 191 L N 4.159 125.348 121.223 -0.056 0.000 2.682 191 L HA 0.411 4.759 4.340 0.014 0.000 0.209 191 L C 1.443 178.354 176.870 0.069 0.000 1.195 191 L CA -0.478 54.360 54.840 -0.003 0.000 0.869 191 L CB -0.072 41.911 42.059 -0.127 0.000 1.599 191 L HN 0.746 nan 8.230 nan 0.000 0.518 192 F N 0.014 119.979 119.950 0.026 0.000 2.102 192 F HA -0.144 4.389 4.527 0.009 0.000 0.298 192 F C 1.606 177.421 175.800 0.026 0.000 1.105 192 F CA 1.511 59.537 58.000 0.043 0.000 1.239 192 F CB 0.189 39.238 39.000 0.083 0.000 0.991 192 F HN 0.102 nan 8.300 nan 0.000 0.474 193 L N 0.243 121.568 121.223 0.170 0.000 2.928 193 L HA 0.378 4.726 4.340 0.014 0.000 0.246 193 L C 1.182 178.051 176.870 -0.002 0.000 1.239 193 L CA 0.622 55.497 54.840 0.058 0.000 1.035 193 L CB -0.070 42.111 42.059 0.202 0.000 1.360 193 L HN 0.413 nan 8.230 nan 0.000 0.529 194 G N -1.104 107.671 108.800 -0.040 0.000 2.157 194 G HA2 -0.298 3.670 3.960 0.014 0.000 0.239 194 G HA3 -0.298 3.670 3.960 0.014 0.000 0.239 194 G C 0.434 175.286 174.900 -0.079 0.000 0.982 194 G CA 0.038 45.104 45.100 -0.058 0.000 0.650 194 G HN 0.410 nan 8.290 nan 0.000 0.527 195 Q N 0.299 120.023 119.800 -0.127 0.000 2.474 195 Q HA 0.583 4.931 4.340 0.014 0.000 0.256 195 Q C 0.355 176.224 176.000 -0.218 0.000 1.048 195 Q CA 0.446 56.112 55.803 -0.229 0.000 0.922 195 Q CB 0.573 29.008 28.738 -0.506 0.000 1.288 195 Q HN 0.165 nan 8.270 nan 0.000 0.484 196 K N 1.300 121.573 120.400 -0.211 0.000 2.244 196 K HA 0.419 4.747 4.320 0.014 0.000 0.260 196 K C -1.262 175.232 176.600 -0.176 0.000 0.951 196 K CA -0.912 55.282 56.287 -0.155 0.000 0.826 196 K CB 1.511 33.939 32.500 -0.120 0.000 1.108 196 K HN 0.424 nan 8.250 nan 0.000 0.433 197 L N 3.190 124.345 121.223 -0.114 0.000 2.276 197 L HA 0.302 4.650 4.340 0.014 0.000 0.286 197 L C -0.686 176.173 176.870 -0.017 0.000 1.024 197 L CA 0.020 54.819 54.840 -0.069 0.000 0.826 197 L CB 1.078 43.115 42.059 -0.037 0.000 1.211 197 L HN 0.469 nan 8.230 nan 0.000 0.422 198 Q N 4.059 123.854 119.800 -0.008 0.000 2.307 198 Q HA 0.549 4.898 4.340 0.014 0.000 0.262 198 Q C -1.036 175.028 176.000 0.107 0.000 0.961 198 Q CA -0.856 54.985 55.803 0.064 0.000 0.882 198 Q CB 2.607 31.417 28.738 0.119 0.000 1.264 198 Q HN 0.511 nan 8.270 nan 0.000 0.446 199 V N 3.714 123.650 119.914 0.037 0.000 2.406 199 V HA 0.385 4.513 4.120 0.014 0.000 0.272 199 V C 0.040 176.052 176.094 -0.137 0.000 1.043 199 V CA -0.549 61.693 62.300 -0.096 0.000 0.915 199 V CB 0.979 32.547 31.823 -0.425 0.000 0.988 199 V HN 0.588 nan 8.190 nan 0.000 0.466 200 V N 2.590 122.386 119.914 -0.197 0.000 2.914 200 V HA 0.666 4.795 4.120 0.014 0.000 0.314 200 V C -0.680 175.197 176.094 -0.362 0.000 1.084 200 V CA -0.824 61.266 62.300 -0.350 0.000 0.963 200 V CB 1.913 33.427 31.823 -0.516 0.000 1.025 200 V HN 0.856 nan 8.190 nan 0.000 0.432 201 Q N 2.042 121.607 119.800 -0.392 0.000 2.347 201 Q HA 0.798 5.147 4.340 0.014 0.000 0.262 201 Q C -0.624 175.235 176.000 -0.235 0.000 0.980 201 Q CA -0.104 55.546 55.803 -0.254 0.000 0.867 201 Q CB 1.497 30.125 28.738 -0.185 0.000 1.242 201 Q HN 1.560 nan 8.270 nan 0.000 0.453 202 A N 3.355 126.130 122.820 -0.075 0.000 2.567 202 A HA 0.256 4.584 4.320 0.014 0.000 0.291 202 A C -1.809 175.896 177.584 0.202 0.000 1.048 202 A CA -0.830 51.242 52.037 0.059 0.000 0.661 202 A CB 1.202 20.230 19.000 0.046 0.000 1.288 202 A HN 0.763 nan 8.150 nan 0.000 0.424 203 D N 0.964 121.474 120.400 0.183 0.000 2.358 203 D HA 0.164 4.812 4.640 0.014 0.000 0.258 203 D C 1.069 177.289 176.300 -0.133 0.000 1.223 203 D CA 0.096 54.023 54.000 -0.122 0.000 0.886 203 D CB 0.517 41.235 40.800 -0.137 0.000 1.120 203 D HN 0.489 nan 8.370 nan 0.000 0.482 204 I N 3.760 124.214 120.570 -0.194 0.000 2.423 204 I HA -0.277 3.901 4.170 0.014 0.000 0.254 204 I C 1.829 177.848 176.117 -0.164 0.000 1.151 204 I CA 1.254 62.465 61.300 -0.148 0.000 1.421 204 I CB 0.165 38.081 38.000 -0.139 0.000 1.079 204 I HN 0.536 nan 8.210 nan 0.000 0.431 205 A N -0.111 122.582 122.820 -0.212 0.000 2.067 205 A HA -0.191 4.137 4.320 0.014 0.000 0.219 205 A C 2.367 179.851 177.584 -0.166 0.000 1.158 205 A CA 1.683 53.588 52.037 -0.220 0.000 0.661 205 A CB -0.715 18.126 19.000 -0.266 0.000 0.801 205 A HN 0.610 nan 8.150 nan 0.000 0.452 206 S N -0.719 114.904 115.700 -0.128 0.000 2.528 206 S HA 0.216 4.694 4.470 0.014 0.000 0.219 206 S C 0.593 175.131 174.600 -0.103 0.000 0.985 206 S CA -0.307 57.836 58.200 -0.095 0.000 0.914 206 S CB -0.517 62.653 63.200 -0.050 0.000 0.776 206 S HN 0.391 nan 8.310 nan 0.000 0.526 207 I N 2.849 123.353 120.570 -0.111 0.000 2.496 207 I HA 0.126 4.305 4.170 0.014 0.000 0.285 207 I C 0.690 176.714 176.117 -0.155 0.000 1.080 207 I CA -0.172 61.035 61.300 -0.154 0.000 1.404 207 I CB 0.611 38.507 38.000 -0.173 0.000 1.403 207 I HN 0.080 nan 8.210 nan 0.000 0.539 208 D N 4.629 124.920 120.400 -0.182 0.000 2.400 208 D HA 0.002 4.650 4.640 0.014 0.000 0.243 208 D C 0.588 176.851 176.300 -0.062 0.000 1.184 208 D CA -0.009 53.918 54.000 -0.123 0.000 0.853 208 D CB 0.079 40.800 40.800 -0.133 0.000 0.944 208 D HN 0.576 nan 8.370 nan 0.000 0.501 209 S N -1.045 114.633 115.700 -0.037 0.000 2.634 209 S HA 0.123 4.601 4.470 0.014 0.000 0.261 209 S C 1.095 175.739 174.600 0.072 0.000 1.271 209 S CA -0.721 57.530 58.200 0.085 0.000 0.985 209 S CB 1.233 64.542 63.200 0.181 0.000 0.968 209 S HN -0.074 nan 8.310 nan 0.000 0.568 210 D N 1.045 121.517 120.400 0.119 0.000 2.117 210 D HA 0.166 4.814 4.640 0.014 0.000 0.198 210 D C 0.687 177.099 176.300 0.188 0.000 0.982 210 D CA 1.635 55.725 54.000 0.149 0.000 0.828 210 D CB -0.346 40.558 40.800 0.172 0.000 0.967 210 D HN 0.740 nan 8.370 nan 0.000 0.464 211 A N 0.015 122.910 122.820 0.124 0.000 2.401 211 A HA 0.606 4.935 4.320 0.014 0.000 0.310 211 A C -0.518 177.059 177.584 -0.011 0.000 1.075 211 A CA -0.706 51.375 52.037 0.073 0.000 0.746 211 A CB 1.790 20.801 19.000 0.017 0.000 1.277 211 A HN -0.020 nan 8.150 nan 0.000 0.425 212 V N -0.107 119.776 119.914 -0.052 0.000 2.667 212 V HA 0.823 4.951 4.120 0.014 0.000 0.308 212 V C -0.343 175.656 176.094 -0.159 0.000 1.048 212 V CA -0.776 61.459 62.300 -0.109 0.000 0.928 212 V CB 1.347 33.108 31.823 -0.104 0.000 1.004 212 V HN 0.634 nan 8.190 nan 0.000 0.444 213 V N 4.177 123.965 119.914 -0.211 0.000 2.407 213 V HA 0.361 4.489 4.120 0.014 0.000 0.278 213 V C 0.038 176.111 176.094 -0.036 0.000 1.037 213 V CA -0.270 61.910 62.300 -0.199 0.000 0.900 213 V CB 0.867 32.472 31.823 -0.363 0.000 0.983 213 V HN 1.092 nan 8.190 nan 0.000 0.459 214 H N 6.916 125.909 119.070 -0.128 0.000 2.623 214 H HA 0.390 4.955 4.556 0.014 0.000 0.299 214 H C -2.643 172.717 175.328 0.052 0.000 1.052 214 H CA -2.482 53.553 56.048 -0.022 0.000 1.231 214 H CB 2.122 31.902 29.762 0.030 0.000 1.389 214 H HN 0.426 nan 8.280 nan 0.000 0.469 215 P HA 0.078 nan 4.420 nan 0.000 0.276 215 P C -0.319 176.742 177.300 -0.398 0.000 1.253 215 P CA 0.113 63.106 63.100 -0.177 0.000 0.766 215 P CB 1.542 33.222 31.700 -0.033 0.000 0.845 216 T N 1.879 116.225 114.554 -0.346 0.000 2.591 216 T HA 0.544 4.903 4.350 0.014 0.000 0.274 216 T C -0.688 173.941 174.700 -0.117 0.000 0.945 216 T CA -0.433 61.502 62.100 -0.275 0.000 1.087 216 T CB 0.698 69.349 68.868 -0.362 0.000 1.416 216 T HN 0.464 nan 8.240 nan 0.000 0.514 217 N N -0.960 117.688 118.700 -0.088 0.000 3.201 217 N HA 0.349 5.097 4.740 0.014 0.000 0.344 217 N C 0.824 176.216 175.510 -0.196 0.000 1.465 217 N CA -0.188 52.813 53.050 -0.082 0.000 0.731 217 N CB -0.381 38.110 38.487 0.006 0.000 1.677 217 N HN 0.450 nan 8.380 nan 0.000 0.631 218 T N -0.791 113.681 114.554 -0.137 0.000 2.881 218 T HA -0.046 4.313 4.350 0.014 0.000 0.270 218 T C -0.257 174.349 174.700 -0.156 0.000 1.068 218 T CA 1.350 63.353 62.100 -0.162 0.000 1.131 218 T CB -0.343 68.483 68.868 -0.071 0.000 0.871 218 T HN 0.499 nan 8.240 nan 0.000 0.479 219 D N 0.220 120.588 120.400 -0.053 0.000 2.463 219 D HA 0.252 4.901 4.640 0.014 0.000 0.224 219 D C -0.076 176.378 176.300 0.257 0.000 1.174 219 D CA -0.397 53.669 54.000 0.111 0.000 0.829 219 D CB -0.295 40.563 40.800 0.096 0.000 0.993 219 D HN 0.308 nan 8.370 nan 0.000 0.497 220 F N 0.432 120.408 119.950 0.044 0.000 3.048 220 F HA -0.311 4.224 4.527 0.013 0.000 0.269 220 F C 0.286 176.162 175.800 0.126 0.000 0.960 220 F CA -0.130 57.888 58.000 0.031 0.000 0.909 220 F CB -2.499 36.450 39.000 -0.086 0.000 0.837 220 F HN 0.157 nan 8.300 nan 0.000 0.768 221 Y N 1.517 121.895 120.300 0.131 0.000 2.717 221 Y HA 0.146 4.704 4.550 0.014 0.000 0.330 221 Y C 1.075 177.119 175.900 0.241 0.000 1.217 221 Y CA -0.185 57.998 58.100 0.138 0.000 1.506 221 Y CB 0.287 38.796 38.460 0.083 0.000 1.268 221 Y HN 0.240 nan 8.280 nan 0.000 0.561 222 I N 5.338 125.738 120.570 -0.283 0.000 3.855 222 I HA 0.092 4.270 4.170 0.014 0.000 0.327 222 I C 1.598 177.511 176.117 -0.340 0.000 1.359 222 I CA 0.544 61.775 61.300 -0.114 0.000 1.142 222 I CB -0.270 37.706 38.000 -0.040 0.000 1.041 222 I HN 0.904 nan 8.210 nan 0.000 0.403 223 G N 0.380 108.634 108.800 -0.910 0.000 3.088 223 G HA2 0.160 4.128 3.960 0.014 0.000 0.217 223 G HA3 0.160 4.128 3.960 0.014 0.000 0.217 223 G C 0.871 175.735 174.900 -0.061 0.000 1.159 223 G CA 0.002 44.739 45.100 -0.605 0.000 0.760 223 G HN 0.422 nan 8.290 nan 0.000 0.550 224 G N 0.027 108.855 108.800 0.046 0.000 2.684 224 G HA2 0.259 4.227 3.960 0.014 0.000 0.255 224 G HA3 0.259 4.227 3.960 0.014 0.000 0.255 224 G C 0.708 175.651 174.900 0.070 0.000 1.219 224 G CA -0.184 44.983 45.100 0.112 0.000 0.901 224 G HN 0.309 nan 8.290 nan 0.000 0.548 225 E N -0.980 119.257 120.200 0.062 0.000 2.051 225 E HA -0.142 4.217 4.350 0.014 0.000 0.192 225 E C 2.682 179.265 176.600 -0.028 0.000 0.991 225 E CA 1.061 57.472 56.400 0.020 0.000 0.799 225 E CB -0.150 29.569 29.700 0.032 0.000 0.748 225 E HN 0.214 nan 8.360 nan 0.000 0.449 226 V N 0.948 120.862 119.914 -0.000 0.000 2.358 226 V HA -0.169 3.959 4.120 0.014 0.000 0.246 226 V C 2.360 178.426 176.094 -0.047 0.000 1.047 226 V CA 1.895 64.172 62.300 -0.038 0.000 1.035 226 V CB -0.960 30.878 31.823 0.025 0.000 0.658 226 V HN 0.420 nan 8.190 nan 0.000 0.452 227 G N 0.278 109.131 108.800 0.089 0.000 2.440 227 G HA2 -0.294 3.675 3.960 0.014 0.000 0.218 227 G HA3 -0.294 3.675 3.960 0.014 0.000 0.218 227 G C 1.442 176.278 174.900 -0.107 0.000 1.154 227 G CA 1.068 46.144 45.100 -0.040 0.000 0.767 227 G HN 0.517 nan 8.290 nan 0.000 0.552 228 N N -0.108 118.547 118.700 -0.075 0.000 2.216 228 N HA -0.072 4.676 4.740 0.014 0.000 0.183 228 N C 2.279 177.701 175.510 -0.148 0.000 1.017 228 N CA 1.436 54.433 53.050 -0.088 0.000 0.861 228 N CB -0.693 37.763 38.487 -0.052 0.000 0.986 228 N HN 0.261 nan 8.380 nan 0.000 0.428 229 T N 1.032 115.470 114.554 -0.194 0.000 2.821 229 T HA 0.068 4.426 4.350 0.014 0.000 0.267 229 T C 1.954 176.462 174.700 -0.320 0.000 1.046 229 T CA 0.569 62.516 62.100 -0.255 0.000 1.139 229 T CB -0.091 68.578 68.868 -0.333 0.000 0.871 229 T HN 0.083 nan 8.240 nan 0.000 0.454 230 L N 0.473 121.436 121.223 -0.432 0.000 2.093 230 L HA -0.023 4.325 4.340 0.014 0.000 0.208 230 L C 2.691 179.098 176.870 -0.770 0.000 1.085 230 L CA 1.675 56.068 54.840 -0.744 0.000 0.755 230 L CB -0.503 40.857 42.059 -1.165 0.000 0.904 230 L HN 0.408 nan 8.230 nan 0.000 0.435 231 E N 0.657 120.583 120.200 -0.457 0.000 2.031 231 E HA -0.263 4.095 4.350 0.014 0.000 0.193 231 E C 2.209 178.744 176.600 -0.108 0.000 0.994 231 E CA 1.202 57.527 56.400 -0.126 0.000 0.800 231 E CB 0.096 29.803 29.700 0.011 0.000 0.752 231 E HN 0.234 nan 8.360 nan 0.000 0.447 232 K N 0.517 120.841 120.400 -0.128 0.000 2.015 232 K HA -0.313 4.016 4.320 0.014 0.000 0.220 232 K C 2.277 178.809 176.600 -0.114 0.000 1.055 232 K CA 2.345 58.569 56.287 -0.105 0.000 0.951 232 K CB -0.186 32.242 32.500 -0.119 0.000 0.725 232 K HN -0.082 nan 8.250 nan 0.000 0.449 233 K N -0.652 119.645 120.400 -0.172 0.000 2.025 233 K HA -0.074 4.254 4.320 0.014 0.000 0.207 233 K C 1.853 178.376 176.600 -0.129 0.000 1.049 233 K CA 1.838 58.032 56.287 -0.155 0.000 0.933 233 K CB -0.384 32.001 32.500 -0.191 0.000 0.714 233 K HN 0.279 nan 8.250 nan 0.000 0.438 234 G N -1.027 107.671 108.800 -0.169 0.000 2.662 234 G HA2 0.290 4.259 3.960 0.014 0.000 0.212 234 G HA3 0.290 4.259 3.960 0.014 0.000 0.212 234 G C 0.773 175.700 174.900 0.046 0.000 1.141 234 G CA 0.320 45.384 45.100 -0.060 0.000 0.797 234 G HN 0.699 nan 8.290 nan 0.000 0.531 235 G N 0.593 109.414 108.800 0.035 0.000 2.564 235 G HA2 -0.381 3.587 3.960 0.014 0.000 0.273 235 G HA3 -0.381 3.587 3.960 0.014 0.000 0.273 235 G C 1.032 175.995 174.900 0.106 0.000 1.242 235 G CA 0.674 45.808 45.100 0.056 0.000 0.951 235 G HN 0.437 nan 8.290 nan 0.000 0.564 236 K N 0.310 120.747 120.400 0.062 0.000 2.057 236 K HA -0.095 4.233 4.320 0.014 0.000 0.207 236 K C 2.510 179.144 176.600 0.056 0.000 1.049 236 K CA 2.072 58.387 56.287 0.047 0.000 0.931 236 K CB -0.291 32.221 32.500 0.021 0.000 0.714 236 K HN 0.628 nan 8.250 nan 0.000 0.440 237 E N -0.368 119.874 120.200 0.071 0.000 2.097 237 E HA -0.226 4.132 4.350 0.014 0.000 0.196 237 E C 1.794 178.486 176.600 0.153 0.000 1.000 237 E CA 1.445 57.900 56.400 0.091 0.000 0.804 237 E CB -0.197 29.556 29.700 0.089 0.000 0.740 237 E HN 0.285 nan 8.360 nan 0.000 0.454 238 F N 1.043 121.004 119.950 0.018 0.000 2.075 238 F HA -0.225 4.310 4.527 0.013 0.000 0.297 238 F C 2.105 177.904 175.800 -0.002 0.000 1.113 238 F CA 1.188 59.189 58.000 0.002 0.000 1.218 238 F CB -0.514 38.464 39.000 -0.036 0.000 0.984 238 F HN -0.203 nan 8.300 nan 0.000 0.472 239 V N 0.602 120.461 119.914 -0.091 0.000 2.332 239 V HA -0.317 3.811 4.120 0.014 0.000 0.248 239 V C 2.257 178.227 176.094 -0.207 0.000 1.055 239 V CA 2.389 64.561 62.300 -0.213 0.000 1.038 239 V CB -0.842 30.959 31.823 -0.037 0.000 0.651 239 V HN 0.379 nan 8.190 nan 0.000 0.450 240 E N 0.117 120.254 120.200 -0.104 0.000 2.150 240 E HA -0.112 4.246 4.350 0.014 0.000 0.193 240 E C 2.316 178.862 176.600 -0.090 0.000 0.985 240 E CA 1.093 57.448 56.400 -0.075 0.000 0.814 240 E CB -0.318 29.367 29.700 -0.024 0.000 0.752 240 E HN 0.616 nan 8.360 nan 0.000 0.466 241 A N 0.831 123.595 122.820 -0.092 0.000 1.902 241 A HA -0.142 4.186 4.320 0.014 0.000 0.217 241 A C 2.460 179.907 177.584 -0.228 0.000 1.181 241 A CA 1.121 53.096 52.037 -0.102 0.000 0.623 241 A CB -0.564 18.392 19.000 -0.074 0.000 0.818 241 A HN 0.120 nan 8.150 nan 0.000 0.443 242 V N -0.426 119.259 119.914 -0.382 0.000 2.358 242 V HA -0.205 3.923 4.120 0.014 0.000 0.246 242 V C 2.459 178.329 176.094 -0.373 0.000 1.047 242 V CA 1.789 63.815 62.300 -0.457 0.000 1.035 242 V CB -0.783 30.718 31.823 -0.536 0.000 0.658 242 V HN 0.533 nan 8.190 nan 0.000 0.452 243 L N 0.320 121.388 121.223 -0.258 0.000 2.017 243 L HA -0.182 4.166 4.340 0.014 0.000 0.208 243 L C 2.436 179.191 176.870 -0.192 0.000 1.073 243 L CA 2.217 56.946 54.840 -0.186 0.000 0.745 243 L CB -0.696 41.291 42.059 -0.119 0.000 0.894 243 L HN 0.358 nan 8.230 nan 0.000 0.432 244 E N -0.962 119.140 120.200 -0.164 0.000 2.070 244 E HA -0.298 4.060 4.350 0.014 0.000 0.197 244 E C 2.123 178.607 176.600 -0.194 0.000 1.004 244 E CA 1.901 58.220 56.400 -0.134 0.000 0.805 244 E CB -0.378 29.271 29.700 -0.084 0.000 0.744 244 E HN 0.389 nan 8.360 nan 0.000 0.451 245 L N 0.919 121.969 121.223 -0.288 0.000 2.046 245 L HA -0.145 4.204 4.340 0.014 0.000 0.208 245 L C 2.313 178.833 176.870 -0.584 0.000 1.077 245 L CA 1.930 56.522 54.840 -0.413 0.000 0.747 245 L CB -0.478 41.267 42.059 -0.524 0.000 0.896 245 L HN 0.013 nan 8.230 nan 0.000 0.432 246 R N -0.468 119.642 120.500 -0.650 0.000 2.081 246 R HA -0.174 4.174 4.340 0.014 0.000 0.235 246 R C 2.296 178.458 176.300 -0.230 0.000 1.131 246 R CA 1.736 57.509 56.100 -0.544 0.000 0.960 246 R CB -0.109 30.018 30.300 -0.289 0.000 0.856 246 R HN 0.390 nan 8.270 nan 0.000 0.436 247 K N 0.377 120.674 120.400 -0.173 0.000 1.985 247 K HA -0.169 4.159 4.320 0.014 0.000 0.210 247 K C 2.165 178.717 176.600 -0.081 0.000 1.047 247 K CA 1.876 58.106 56.287 -0.094 0.000 0.932 247 K CB -0.130 32.324 32.500 -0.077 0.000 0.716 247 K HN 0.181 nan 8.250 nan 0.000 0.439 248 K N 0.581 120.920 120.400 -0.102 0.000 2.097 248 K HA -0.105 4.223 4.320 0.014 0.000 0.206 248 K C 2.036 178.606 176.600 -0.050 0.000 1.049 248 K CA 0.980 57.226 56.287 -0.068 0.000 0.933 248 K CB -0.076 32.382 32.500 -0.071 0.000 0.717 248 K HN 0.169 nan 8.250 nan 0.000 0.442 249 N N 0.171 118.824 118.700 -0.079 0.000 2.251 249 N HA -0.067 4.682 4.740 0.014 0.000 0.181 249 N C 0.782 176.328 175.510 0.061 0.000 1.019 249 N CA 1.262 54.310 53.050 -0.003 0.000 0.862 249 N CB 0.423 38.905 38.487 -0.007 0.000 0.992 249 N HN 0.228 nan 8.380 nan 0.000 0.429 250 G N 0.615 109.450 108.800 0.059 0.000 2.693 250 G HA2 -0.227 3.741 3.960 0.014 0.000 0.226 250 G HA3 -0.227 3.741 3.960 0.014 0.000 0.226 250 G C -2.657 172.365 174.900 0.204 0.000 1.354 250 G CA -0.623 44.536 45.100 0.098 0.000 0.873 250 G HN 0.236 nan 8.290 nan 0.000 0.562 251 P HA 0.371 nan 4.420 nan 0.000 0.266 251 P C -0.082 177.271 177.300 0.088 0.000 1.195 251 P CA -0.285 62.884 63.100 0.114 0.000 0.768 251 P CB 0.623 32.354 31.700 0.052 0.000 0.838 252 L N 3.883 125.084 121.223 -0.036 0.000 2.260 252 L HA 0.207 4.555 4.340 0.014 0.000 0.289 252 L C 0.456 177.272 176.870 -0.090 0.000 1.057 252 L CA -0.135 54.627 54.840 -0.130 0.000 0.811 252 L CB -0.184 41.552 42.059 -0.538 0.000 1.184 252 L HN 0.256 nan 8.230 nan 0.000 0.429 253 E N 2.952 123.132 120.200 -0.034 0.000 2.422 253 E HA 0.090 4.448 4.350 0.014 0.000 0.260 253 E C -0.367 176.213 176.600 -0.034 0.000 1.108 253 E CA -0.236 56.151 56.400 -0.023 0.000 0.943 253 E CB 0.745 30.444 29.700 -0.002 0.000 0.961 253 E HN 0.408 nan 8.360 nan 0.000 0.443 254 V N 1.312 121.214 119.914 -0.021 0.000 2.673 254 V HA 0.098 4.226 4.120 0.014 0.000 0.303 254 V C 1.309 177.399 176.094 -0.005 0.000 1.046 254 V CA 1.110 63.402 62.300 -0.014 0.000 1.126 254 V CB 0.297 32.121 31.823 0.001 0.000 0.934 254 V HN 0.899 nan 8.190 nan 0.000 0.487 255 A N 2.905 125.724 122.820 -0.003 0.000 3.413 255 A HA -0.154 4.174 4.320 0.014 0.000 0.268 255 A C 1.134 178.720 177.584 0.002 0.000 1.128 255 A CA 0.909 52.950 52.037 0.006 0.000 1.062 255 A CB -2.044 16.966 19.000 0.016 0.000 1.121 255 A HN 1.862 nan 8.150 nan 0.000 0.895 256 G N -1.177 107.617 108.800 -0.010 0.000 2.527 256 G HA2 0.661 4.629 3.960 0.014 0.000 0.248 256 G HA3 0.661 4.629 3.960 0.014 0.000 0.248 256 G C 0.008 174.913 174.900 0.009 0.000 1.231 256 G CA 0.539 45.639 45.100 0.001 0.000 0.838 256 G HN 1.994 nan 8.290 nan 0.000 0.570 257 A N 0.068 122.910 122.820 0.037 0.000 2.371 257 A HA 0.935 5.264 4.320 0.014 0.000 0.311 257 A C -0.023 177.626 177.584 0.107 0.000 1.068 257 A CA -0.005 52.071 52.037 0.064 0.000 0.744 257 A CB 1.747 20.772 19.000 0.042 0.000 1.239 257 A HN 2.013 nan 8.150 nan 0.000 0.435 258 A N 0.667 123.601 122.820 0.190 0.000 2.566 258 A HA 0.837 5.166 4.320 0.014 0.000 0.292 258 A C -1.303 176.441 177.584 0.266 0.000 1.112 258 A CA -0.472 51.702 52.037 0.229 0.000 0.707 258 A CB 1.490 20.703 19.000 0.355 0.000 1.302 258 A HN 2.101 nan 8.150 nan 0.000 0.409 259 V N 1.058 121.086 119.914 0.191 0.000 2.735 259 V HA 0.823 4.951 4.120 0.014 0.000 0.310 259 V C -0.265 175.948 176.094 0.198 0.000 1.061 259 V CA 0.311 62.718 62.300 0.179 0.000 0.913 259 V CB 2.089 33.919 31.823 0.012 0.000 1.005 259 V HN 1.721 nan 8.190 nan 0.000 0.428 260 S N 5.363 121.226 115.700 0.271 0.000 2.600 260 S HA 0.901 5.379 4.470 0.014 0.000 0.300 260 S C -0.077 174.623 174.600 0.165 0.000 1.087 260 S CA -0.233 58.075 58.200 0.179 0.000 0.965 260 S CB 1.780 65.103 63.200 0.206 0.000 1.089 260 S HN 1.882 nan 8.310 nan 0.000 0.496 261 A N 0.784 123.582 122.820 -0.037 0.000 2.511 261 A HA 0.532 4.860 4.320 0.014 0.000 0.242 261 A C 1.002 178.382 177.584 -0.340 0.000 1.069 261 A CA -0.076 51.755 52.037 -0.343 0.000 0.763 261 A CB -0.632 17.852 19.000 -0.859 0.000 1.001 261 A HN 1.478 nan 8.150 nan 0.000 0.498 262 G N 1.855 110.472 108.800 -0.306 0.000 3.581 262 G HA2 0.362 4.330 3.960 0.014 0.000 0.255 262 G HA3 0.362 4.330 3.960 0.014 0.000 0.255 262 G C 0.123 174.987 174.900 -0.061 0.000 1.121 262 G CA -0.302 44.732 45.100 -0.109 0.000 1.739 262 G HN 0.911 nan 8.290 nan 0.000 0.646 263 H N -0.539 118.537 119.070 0.010 0.000 2.928 263 H HA 0.316 4.881 4.556 0.014 0.000 0.338 263 H C 1.570 176.917 175.328 0.032 0.000 1.047 263 H CA 0.565 56.612 56.048 -0.001 0.000 1.435 263 H CB 1.081 30.844 29.762 0.001 0.000 1.428 263 H HN 0.400 nan 8.280 nan 0.000 0.590 264 G N 2.289 111.164 108.800 0.125 0.000 2.184 264 G HA2 -0.282 3.687 3.960 0.014 0.000 0.264 264 G HA3 -0.282 3.687 3.960 0.014 0.000 0.264 264 G C -0.031 174.868 174.900 -0.002 0.000 0.975 264 G CA 0.296 45.428 45.100 0.054 0.000 0.642 264 G HN 0.460 nan 8.290 nan 0.000 0.536 265 L N -0.634 120.580 121.223 -0.015 0.000 2.341 265 L HA 0.481 4.830 4.340 0.014 0.000 0.267 265 L C -1.168 175.659 176.870 -0.072 0.000 1.009 265 L CA -2.351 52.446 54.840 -0.072 0.000 0.819 265 L CB 1.883 43.883 42.059 -0.098 0.000 1.323 265 L HN -0.175 nan 8.230 nan 0.000 0.425 266 P HA -0.093 nan 4.420 nan 0.000 0.216 266 P C 0.096 177.346 177.300 -0.084 0.000 1.150 266 P CA 0.666 63.716 63.100 -0.083 0.000 0.837 266 P CB 0.163 31.806 31.700 -0.095 0.000 0.786 267 A N -0.113 122.654 122.820 -0.089 0.000 2.445 267 A HA 0.040 4.368 4.320 0.014 0.000 0.242 267 A C 1.582 179.099 177.584 -0.113 0.000 1.075 267 A CA 0.024 52.015 52.037 -0.076 0.000 0.777 267 A CB 0.059 19.020 19.000 -0.065 0.000 1.013 267 A HN -0.003 nan 8.150 nan 0.000 0.493 268 K N 0.307 120.626 120.400 -0.134 0.000 2.062 268 K HA 0.047 4.376 4.320 0.014 0.000 0.205 268 K C -0.730 175.482 176.600 -0.646 0.000 1.051 268 K CA 1.118 57.183 56.287 -0.371 0.000 0.941 268 K CB -0.051 32.266 32.500 -0.305 0.000 0.719 268 K HN 0.649 nan 8.250 nan 0.000 0.440 269 F N -0.823 119.102 119.950 -0.041 0.000 2.588 269 F HA 0.353 4.888 4.527 0.013 0.000 0.314 269 F C -0.752 175.013 175.800 -0.058 0.000 1.069 269 F CA -1.164 56.807 58.000 -0.048 0.000 0.931 269 F CB 1.836 40.814 39.000 -0.037 0.000 1.260 269 F HN -0.441 nan 8.300 nan 0.000 0.465 270 V N 3.687 123.685 119.914 0.140 0.000 2.448 270 V HA 0.434 4.563 4.120 0.014 0.000 0.295 270 V C -0.186 175.829 176.094 -0.130 0.000 1.025 270 V CA -0.698 61.582 62.300 -0.033 0.000 0.859 270 V CB 1.651 33.462 31.823 -0.020 0.000 0.988 270 V HN 0.530 nan 8.190 nan 0.000 0.431 271 I N 5.097 125.569 120.570 -0.164 0.000 2.331 271 I HA 0.385 4.563 4.170 0.014 0.000 0.292 271 I C -0.098 175.919 176.117 -0.168 0.000 0.998 271 I CA -0.357 60.877 61.300 -0.111 0.000 1.267 271 I CB 0.669 38.608 38.000 -0.101 0.000 1.386 271 I HN 0.575 nan 8.210 nan 0.000 0.476 272 H N 5.364 124.522 119.070 0.147 0.000 2.459 272 H HA 0.391 4.956 4.556 0.014 0.000 0.332 272 H C -0.599 174.747 175.328 0.031 0.000 1.094 272 H CA -0.624 55.514 56.048 0.149 0.000 1.224 272 H CB 1.838 31.802 29.762 0.337 0.000 1.449 272 H HN 0.691 nan 8.280 nan 0.000 0.484 273 C N 2.433 121.754 119.300 0.034 0.000 2.563 273 C HA 0.369 4.837 4.460 0.014 0.000 0.314 273 C C 0.532 175.471 174.990 -0.085 0.000 1.199 273 C CA -1.223 57.786 59.018 -0.015 0.000 1.564 273 C CB 0.927 28.674 27.740 0.012 0.000 2.173 273 C HN 0.754 nan 8.230 nan 0.000 0.485 274 N N 2.410 121.052 118.700 -0.096 0.000 2.466 274 N HA 0.101 4.849 4.740 0.014 0.000 0.263 274 N C 0.162 175.647 175.510 -0.041 0.000 1.178 274 N CA 0.618 53.606 53.050 -0.103 0.000 0.983 274 N CB 0.546 38.965 38.487 -0.113 0.000 1.331 274 N HN 0.887 nan 8.380 nan 0.000 0.500 275 S N 4.353 120.033 115.700 -0.033 0.000 2.533 275 S HA 0.234 4.712 4.470 0.014 0.000 0.282 275 S C -2.231 172.404 174.600 0.057 0.000 1.304 275 S CA -1.003 57.197 58.200 0.000 0.000 1.063 275 S CB 0.305 63.502 63.200 -0.004 0.000 0.881 275 S HN 0.445 nan 8.310 nan 0.000 0.493 276 P HA 0.233 nan 4.420 nan 0.000 0.276 276 P C -0.984 176.527 177.300 0.351 0.000 1.244 276 P CA -0.523 62.699 63.100 0.202 0.000 0.801 276 P CB 0.589 32.442 31.700 0.255 0.000 1.006 277 V N 2.900 122.984 119.914 0.283 0.000 2.439 277 V HA 0.122 4.250 4.120 0.014 0.000 0.282 277 V C 0.522 176.773 176.094 0.261 0.000 1.039 277 V CA -0.804 61.670 62.300 0.289 0.000 0.913 277 V CB 0.880 32.793 31.823 0.151 0.000 0.983 277 V HN 0.653 nan 8.190 nan 0.000 0.460 278 W N 5.468 126.756 121.300 -0.020 0.000 2.443 278 W HA 0.302 4.971 4.660 0.014 0.000 0.335 278 W C 1.062 177.456 176.519 -0.208 0.000 1.382 278 W CA 1.140 58.219 57.345 -0.442 0.000 1.305 278 W CB 0.551 29.729 29.460 -0.470 0.000 1.283 278 W HN 0.951 nan 8.180 nan 0.000 0.567 279 G N 3.171 111.550 108.800 -0.702 0.000 2.213 279 G HA2 -0.184 3.784 3.960 0.014 0.000 0.226 279 G HA3 -0.184 3.784 3.960 0.014 0.000 0.226 279 G C 0.070 174.796 174.900 -0.290 0.000 0.992 279 G CA -0.007 44.768 45.100 -0.542 0.000 0.632 279 G HN 1.052 nan 8.290 nan 0.000 0.511 280 A N 0.945 123.657 122.820 -0.179 0.000 2.332 280 A HA 0.549 4.877 4.320 0.014 0.000 0.258 280 A C 0.504 178.026 177.584 -0.103 0.000 1.087 280 A CA 0.456 52.438 52.037 -0.092 0.000 0.802 280 A CB 0.155 19.146 19.000 -0.015 0.000 1.042 280 A HN 0.818 nan 8.150 nan 0.000 0.489 281 D N 1.367 121.724 120.400 -0.070 0.000 2.493 281 D HA 0.094 4.742 4.640 0.014 0.000 0.240 281 D C -0.049 176.229 176.300 -0.038 0.000 1.142 281 D CA 0.032 53.994 54.000 -0.063 0.000 0.872 281 D CB 0.255 41.028 40.800 -0.044 0.000 1.173 281 D HN 0.453 nan 8.370 nan 0.000 0.467 282 K N 0.748 121.121 120.400 -0.045 0.000 3.016 282 K HA -0.226 4.103 4.320 0.014 0.000 0.262 282 K C 1.345 177.967 176.600 0.037 0.000 1.043 282 K CA 0.929 57.211 56.287 -0.009 0.000 0.761 282 K CB -2.573 29.930 32.500 0.005 0.000 1.230 282 K HN 0.810 nan 8.250 nan 0.000 0.485 283 C N -1.630 117.686 119.300 0.026 0.000 2.419 283 C HA -0.045 4.424 4.460 0.014 0.000 0.281 283 C C 2.130 177.334 174.990 0.356 0.000 1.336 283 C CA 0.731 59.853 59.018 0.173 0.000 1.770 283 C CB -0.323 27.484 27.740 0.112 0.000 1.929 283 C HN 0.535 nan 8.230 nan 0.000 0.509 284 E N 1.043 121.403 120.200 0.268 0.000 2.046 284 E HA -0.155 4.203 4.350 0.014 0.000 0.190 284 E C 2.272 178.987 176.600 0.192 0.000 0.982 284 E CA 1.265 57.864 56.400 0.332 0.000 0.800 284 E CB -0.299 29.559 29.700 0.263 0.000 0.756 284 E HN 0.717 nan 8.360 nan 0.000 0.449 285 E N 0.819 121.090 120.200 0.118 0.000 2.085 285 E HA -0.193 4.165 4.350 0.014 0.000 0.194 285 E C 2.227 178.869 176.600 0.071 0.000 0.994 285 E CA 0.832 57.276 56.400 0.073 0.000 0.801 285 E CB -0.086 29.642 29.700 0.047 0.000 0.743 285 E HN 0.225 nan 8.360 nan 0.000 0.453 286 L N 0.476 121.754 121.223 0.092 0.000 2.131 286 L HA -0.193 4.155 4.340 0.014 0.000 0.210 286 L C 2.509 179.418 176.870 0.066 0.000 1.092 286 L CA 0.296 55.183 54.840 0.079 0.000 0.759 286 L CB -0.276 41.839 42.059 0.094 0.000 0.903 286 L HN 0.195 nan 8.230 nan 0.000 0.435 287 L N 0.024 121.301 121.223 0.090 0.000 2.027 287 L HA -0.189 4.159 4.340 0.014 0.000 0.206 287 L C 2.391 179.247 176.870 -0.024 0.000 1.074 287 L CA 1.785 56.622 54.840 -0.005 0.000 0.745 287 L CB -0.501 41.511 42.059 -0.078 0.000 0.898 287 L HN 0.213 nan 8.230 nan 0.000 0.433 288 E N -0.539 119.662 120.200 0.002 0.000 2.077 288 E HA -0.248 4.110 4.350 0.014 0.000 0.193 288 E C 2.127 178.717 176.600 -0.016 0.000 0.989 288 E CA 1.386 57.772 56.400 -0.023 0.000 0.800 288 E CB -0.133 29.565 29.700 -0.003 0.000 0.746 288 E HN 0.499 nan 8.360 nan 0.000 0.452 289 K N 0.256 120.660 120.400 0.006 0.000 2.057 289 K HA -0.097 4.231 4.320 0.014 0.000 0.207 289 K C 2.324 178.930 176.600 0.010 0.000 1.049 289 K CA 1.666 57.960 56.287 0.011 0.000 0.931 289 K CB -0.161 32.350 32.500 0.019 0.000 0.714 289 K HN 0.078 nan 8.250 nan 0.000 0.440 290 T N 1.154 115.714 114.554 0.011 0.000 2.684 290 T HA -0.140 4.218 4.350 0.014 0.000 0.267 290 T C 2.073 176.800 174.700 0.045 0.000 1.036 290 T CA 1.441 63.554 62.100 0.022 0.000 1.148 290 T CB -0.410 68.467 68.868 0.016 0.000 0.863 290 T HN -0.064 nan 8.240 nan 0.000 0.436 291 V N 1.817 121.739 119.914 0.013 0.000 2.252 291 V HA -0.256 3.872 4.120 0.014 0.000 0.249 291 V C 2.516 178.584 176.094 -0.044 0.000 1.056 291 V CA 1.783 64.070 62.300 -0.021 0.000 1.022 291 V CB -0.566 31.113 31.823 -0.239 0.000 0.641 291 V HN 0.499 nan 8.190 nan 0.000 0.445 292 K N 0.037 120.395 120.400 -0.070 0.000 2.097 292 K HA -0.166 4.162 4.320 0.014 0.000 0.206 292 K C 2.005 178.556 176.600 -0.082 0.000 1.049 292 K CA 1.540 57.773 56.287 -0.090 0.000 0.933 292 K CB -0.345 32.180 32.500 0.041 0.000 0.717 292 K HN 0.444 nan 8.250 nan 0.000 0.442 293 N N 0.881 119.574 118.700 -0.011 0.000 2.166 293 N HA -0.125 4.623 4.740 0.014 0.000 0.186 293 N C 1.842 177.347 175.510 -0.008 0.000 1.019 293 N CA 1.013 54.065 53.050 0.004 0.000 0.856 293 N CB -0.619 37.880 38.487 0.020 0.000 0.993 293 N HN 0.205 nan 8.380 nan 0.000 0.426 294 C N 0.849 120.164 119.300 0.025 0.000 2.432 294 C HA 0.009 4.477 4.460 0.014 0.000 0.277 294 C C 2.816 177.788 174.990 -0.029 0.000 1.249 294 C CA 0.166 59.201 59.018 0.029 0.000 1.725 294 C CB -1.257 26.556 27.740 0.122 0.000 2.028 294 C HN 0.405 nan 8.230 nan 0.000 0.477 295 L N 1.297 122.465 121.223 -0.092 0.000 2.012 295 L HA -0.195 4.154 4.340 0.014 0.000 0.210 295 L C 2.922 179.580 176.870 -0.353 0.000 1.073 295 L CA 1.724 56.345 54.840 -0.366 0.000 0.748 295 L CB -0.864 40.551 42.059 -1.073 0.000 0.891 295 L HN 0.355 nan 8.230 nan 0.000 0.431 296 A N -0.087 122.582 122.820 -0.251 0.000 1.883 296 A HA -0.247 4.081 4.320 0.014 0.000 0.217 296 A C 2.218 179.801 177.584 -0.002 0.000 1.186 296 A CA 1.912 53.957 52.037 0.014 0.000 0.624 296 A CB -0.749 18.296 19.000 0.074 0.000 0.822 296 A HN 0.327 nan 8.150 nan 0.000 0.444 297 L N -0.404 120.801 121.223 -0.031 0.000 2.093 297 L HA -0.020 4.329 4.340 0.014 0.000 0.208 297 L C 2.684 179.515 176.870 -0.065 0.000 1.085 297 L CA 2.053 56.870 54.840 -0.038 0.000 0.755 297 L CB -0.836 41.204 42.059 -0.033 0.000 0.904 297 L HN 0.354 nan 8.230 nan 0.000 0.435 298 A N -0.925 121.858 122.820 -0.063 0.000 1.902 298 A HA -0.217 4.111 4.320 0.014 0.000 0.217 298 A C 2.035 179.609 177.584 -0.017 0.000 1.181 298 A CA 1.812 53.816 52.037 -0.055 0.000 0.623 298 A CB -0.809 18.179 19.000 -0.019 0.000 0.818 298 A HN 0.489 nan 8.150 nan 0.000 0.443 299 D N 0.345 120.758 120.400 0.023 0.000 2.104 299 D HA -0.142 4.507 4.640 0.014 0.000 0.194 299 D C 1.354 177.668 176.300 0.023 0.000 0.994 299 D CA 1.499 55.535 54.000 0.061 0.000 0.830 299 D CB -0.411 40.464 40.800 0.124 0.000 0.959 299 D HN 0.387 nan 8.370 nan 0.000 0.452 300 D N 0.345 120.744 120.400 -0.000 0.000 2.182 300 D HA -0.115 4.533 4.640 0.014 0.000 0.201 300 D C 1.573 177.842 176.300 -0.051 0.000 0.986 300 D CA 0.844 54.832 54.000 -0.019 0.000 0.847 300 D CB -0.012 40.773 40.800 -0.025 0.000 0.942 300 D HN 0.174 nan 8.370 nan 0.000 0.467 301 K N 0.708 121.050 120.400 -0.096 0.000 2.458 301 K HA 0.033 4.362 4.320 0.014 0.000 0.194 301 K C 0.265 176.816 176.600 -0.081 0.000 1.024 301 K CA -0.023 56.170 56.287 -0.157 0.000 1.108 301 K CB 0.498 32.778 32.500 -0.366 0.000 0.846 301 K HN 0.015 nan 8.250 nan 0.000 0.518 302 K N 0.529 120.916 120.400 -0.022 0.000 3.069 302 K HA -0.183 4.145 4.320 0.014 0.000 0.267 302 K C -0.037 176.586 176.600 0.039 0.000 1.082 302 K CA 0.551 56.850 56.287 0.020 0.000 0.782 302 K CB -2.439 30.076 32.500 0.026 0.000 1.230 302 K HN 0.273 nan 8.250 nan 0.000 0.488 303 L N 0.718 121.959 121.223 0.031 0.000 2.417 303 L HA 0.126 4.474 4.340 0.014 0.000 0.268 303 L C 1.609 178.531 176.870 0.087 0.000 1.158 303 L CA -0.323 54.557 54.840 0.065 0.000 0.819 303 L CB 0.456 42.544 42.059 0.050 0.000 1.112 303 L HN -0.100 nan 8.230 nan 0.000 0.458 304 K N 0.492 120.948 120.400 0.093 0.000 2.352 304 K HA 0.147 4.475 4.320 0.014 0.000 0.194 304 K C 0.213 176.863 176.600 0.084 0.000 1.038 304 K CA 0.254 56.592 56.287 0.085 0.000 1.023 304 K CB 0.412 32.955 32.500 0.071 0.000 0.840 304 K HN 0.690 nan 8.250 nan 0.000 0.519 305 S N -0.168 115.596 115.700 0.106 0.000 2.541 305 S HA 0.706 5.184 4.470 0.014 0.000 0.271 305 S C -0.817 173.874 174.600 0.152 0.000 1.133 305 S CA -0.915 57.360 58.200 0.125 0.000 0.876 305 S CB 2.023 65.337 63.200 0.191 0.000 1.105 305 S HN 0.114 nan 8.310 nan 0.000 0.470 306 I N 1.064 121.743 120.570 0.181 0.000 2.667 306 I HA 0.654 4.833 4.170 0.014 0.000 0.288 306 I C -1.378 174.860 176.117 0.201 0.000 1.267 306 I CA -0.630 60.742 61.300 0.119 0.000 1.055 306 I CB 1.553 39.586 38.000 0.055 0.000 1.294 306 I HN 1.096 nan 8.210 nan 0.000 0.429 307 A N 7.185 130.065 122.820 0.099 0.000 2.303 307 A HA 0.773 5.101 4.320 0.014 0.000 0.320 307 A C -1.540 176.022 177.584 -0.037 0.000 1.192 307 A CA -0.254 51.894 52.037 0.185 0.000 0.821 307 A CB 0.437 19.497 19.000 0.101 0.000 1.188 307 A HN 0.573 nan 8.150 nan 0.000 0.492 308 F N 4.303 124.354 119.950 0.169 0.000 2.436 308 F HA 0.517 5.051 4.527 0.012 0.000 0.340 308 F C -1.786 174.087 175.800 0.120 0.000 1.113 308 F CA -1.887 56.209 58.000 0.161 0.000 1.022 308 F CB 2.338 41.483 39.000 0.242 0.000 1.128 308 F HN 0.410 nan 8.300 nan 0.000 0.466 309 P HA 0.059 nan 4.420 nan 0.000 0.282 309 P C -0.457 176.946 177.300 0.172 0.000 1.287 309 P CA -0.638 62.491 63.100 0.048 0.000 0.792 309 P CB 1.128 32.838 31.700 0.018 0.000 1.163 310 S N 0.324 116.057 115.700 0.055 0.000 3.900 310 S HA 0.170 4.648 4.470 0.014 0.000 0.248 310 S C 0.588 175.246 174.600 0.096 0.000 1.310 310 S CA -0.547 57.777 58.200 0.207 0.000 0.915 310 S CB -2.213 61.062 63.200 0.124 0.000 1.588 310 S HN 0.166 nan 8.310 nan 0.000 0.472 311 I N 3.100 123.729 120.570 0.097 0.000 2.826 311 I HA 0.065 4.243 4.170 0.014 0.000 0.295 311 I C 1.649 177.662 176.117 -0.175 0.000 1.213 311 I CA 1.242 62.538 61.300 -0.006 0.000 1.436 311 I CB 0.079 38.085 38.000 0.010 0.000 1.348 311 I HN 0.767 nan 8.210 nan 0.000 0.570 312 G N 4.011 112.727 108.800 -0.141 0.000 2.284 312 G HA2 -0.329 3.639 3.960 0.014 0.000 0.230 312 G HA3 -0.329 3.639 3.960 0.014 0.000 0.230 312 G C 0.865 175.816 174.900 0.086 0.000 1.021 312 G CA 0.413 45.399 45.100 -0.190 0.000 0.619 312 G HN 0.783 nan 8.290 nan 0.000 0.510 313 S N 0.745 116.466 115.700 0.036 0.000 2.597 313 S HA 0.597 5.075 4.470 0.014 0.000 0.224 313 S C 1.484 176.129 174.600 0.075 0.000 0.955 313 S CA 0.811 59.064 58.200 0.087 0.000 0.933 313 S CB 0.555 63.786 63.200 0.052 0.000 0.788 313 S HN 1.455 nan 8.310 nan 0.000 0.488 314 G N 2.127 110.976 108.800 0.083 0.000 3.223 314 G HA2 0.231 4.199 3.960 0.014 0.000 0.198 314 G HA3 0.231 4.199 3.960 0.014 0.000 0.198 314 G C 1.063 176.023 174.900 0.099 0.000 1.980 314 G CA -0.516 44.633 45.100 0.081 0.000 0.828 314 G HN 0.233 nan 8.290 nan 0.000 0.680 315 R N 0.776 121.340 120.500 0.106 0.000 2.200 315 R HA -0.000 4.348 4.340 0.014 0.000 0.234 315 R C 1.575 177.959 176.300 0.139 0.000 1.127 315 R CA 0.665 56.836 56.100 0.119 0.000 0.989 315 R CB -0.488 29.890 30.300 0.131 0.000 0.869 315 R HN 0.271 nan 8.270 nan 0.000 0.459 316 N N -0.695 118.106 118.700 0.168 0.000 2.353 316 N HA 0.038 4.786 4.740 0.014 0.000 0.185 316 N C 0.879 176.580 175.510 0.319 0.000 1.098 316 N CA 0.913 54.105 53.050 0.236 0.000 0.872 316 N CB 0.743 39.386 38.487 0.260 0.000 0.970 316 N HN 0.398 nan 8.380 nan 0.000 0.467 317 G N -0.100 108.846 108.800 0.242 0.000 2.176 317 G HA2 -0.274 3.694 3.960 0.014 0.000 0.253 317 G HA3 -0.274 3.694 3.960 0.014 0.000 0.253 317 G C 0.060 174.951 174.900 -0.015 0.000 0.979 317 G CA -0.446 44.753 45.100 0.164 0.000 0.641 317 G HN 0.286 nan 8.290 nan 0.000 0.530 318 F N 1.809 121.651 119.950 -0.180 0.000 2.572 318 F HA 0.355 4.890 4.527 0.015 0.000 0.370 318 F C -1.119 174.302 175.800 -0.631 0.000 1.103 318 F CA -1.171 56.459 58.000 -0.616 0.000 1.286 318 F CB 0.549 39.386 39.000 -0.272 0.000 1.105 318 F HN -0.074 nan 8.300 nan 0.000 0.583 319 P HA -0.011 nan 4.420 nan 0.000 0.265 319 P C -0.058 177.151 177.300 -0.151 0.000 1.193 319 P CA 0.152 63.022 63.100 -0.383 0.000 0.765 319 P CB 0.612 32.062 31.700 -0.418 0.000 0.823 320 K N 2.195 122.558 120.400 -0.062 0.000 2.147 320 K HA -0.231 4.098 4.320 0.014 0.000 0.205 320 K C 1.943 178.571 176.600 0.047 0.000 1.049 320 K CA 1.490 57.784 56.287 0.012 0.000 0.936 320 K CB -0.030 32.483 32.500 0.021 0.000 0.722 320 K HN 0.490 nan 8.250 nan 0.000 0.446 321 Q N 0.622 120.436 119.800 0.024 0.000 2.079 321 Q HA -0.118 4.231 4.340 0.014 0.000 0.200 321 Q C 1.662 177.690 176.000 0.047 0.000 0.974 321 Q CA 2.155 57.987 55.803 0.048 0.000 0.840 321 Q CB -0.090 28.665 28.738 0.028 0.000 0.898 321 Q HN 0.133 nan 8.270 nan 0.000 0.430 322 T N 0.659 115.221 114.554 0.013 0.000 2.701 322 T HA -0.089 4.269 4.350 0.014 0.000 0.263 322 T C 1.881 176.643 174.700 0.102 0.000 1.040 322 T CA 1.302 63.433 62.100 0.051 0.000 1.147 322 T CB -0.782 68.083 68.868 -0.006 0.000 0.865 322 T HN 0.493 nan 8.240 nan 0.000 0.426 323 A N 1.921 124.805 122.820 0.105 0.000 1.884 323 A HA -0.055 4.273 4.320 0.014 0.000 0.219 323 A C 2.692 180.279 177.584 0.004 0.000 1.197 323 A CA 2.390 54.436 52.037 0.015 0.000 0.637 323 A CB -1.392 17.589 19.000 -0.031 0.000 0.827 323 A HN 0.543 nan 8.150 nan 0.000 0.450 324 A N -1.174 121.697 122.820 0.084 0.000 1.883 324 A HA -0.246 4.083 4.320 0.014 0.000 0.217 324 A C 2.139 179.659 177.584 -0.106 0.000 1.186 324 A CA 1.858 53.935 52.037 0.066 0.000 0.624 324 A CB -0.693 18.483 19.000 0.293 0.000 0.822 324 A HN 0.680 nan 8.150 nan 0.000 0.444 325 Q N -0.534 119.260 119.800 -0.011 0.000 2.061 325 Q HA -0.158 4.190 4.340 0.014 0.000 0.204 325 Q C 2.111 178.075 176.000 -0.061 0.000 0.984 325 Q CA 1.721 57.511 55.803 -0.020 0.000 0.846 325 Q CB -0.358 28.395 28.738 0.025 0.000 0.902 325 Q HN 0.698 nan 8.270 nan 0.000 0.421 326 L N -0.075 121.123 121.223 -0.041 0.000 2.093 326 L HA -0.171 4.177 4.340 0.014 0.000 0.208 326 L C 2.258 179.045 176.870 -0.137 0.000 1.085 326 L CA 0.798 55.613 54.840 -0.043 0.000 0.755 326 L CB -0.312 41.765 42.059 0.030 0.000 0.904 326 L HN 0.255 nan 8.230 nan 0.000 0.435 327 I N -0.351 120.077 120.570 -0.237 0.000 2.163 327 I HA -0.301 3.877 4.170 0.014 0.000 0.240 327 I C 2.411 178.271 176.117 -0.429 0.000 1.081 327 I CA 1.340 62.412 61.300 -0.380 0.000 1.353 327 I CB -0.245 37.463 38.000 -0.487 0.000 1.054 327 I HN 0.170 nan 8.210 nan 0.000 0.407 328 L N 0.670 121.616 121.223 -0.462 0.000 2.042 328 L HA -0.252 4.096 4.340 0.014 0.000 0.210 328 L C 2.655 179.428 176.870 -0.163 0.000 1.076 328 L CA 1.493 56.133 54.840 -0.333 0.000 0.749 328 L CB -0.611 41.291 42.059 -0.262 0.000 0.893 328 L HN 0.259 nan 8.230 nan 0.000 0.432 329 K N 0.462 120.789 120.400 -0.121 0.000 2.026 329 K HA -0.196 4.133 4.320 0.014 0.000 0.208 329 K C 2.174 178.744 176.600 -0.050 0.000 1.048 329 K CA 1.375 57.629 56.287 -0.056 0.000 0.929 329 K CB -0.116 32.363 32.500 -0.035 0.000 0.713 329 K HN 0.243 nan 8.250 nan 0.000 0.439 330 A N 1.619 124.387 122.820 -0.087 0.000 1.883 330 A HA -0.172 4.157 4.320 0.014 0.000 0.217 330 A C 2.133 179.684 177.584 -0.054 0.000 1.186 330 A CA 1.761 53.752 52.037 -0.077 0.000 0.624 330 A CB -0.687 18.238 19.000 -0.125 0.000 0.822 330 A HN 0.382 nan 8.150 nan 0.000 0.444 331 I N -0.281 120.222 120.570 -0.112 0.000 2.127 331 I HA -0.276 3.903 4.170 0.014 0.000 0.241 331 I C 2.753 179.002 176.117 0.221 0.000 1.075 331 I CA 1.701 63.004 61.300 0.005 0.000 1.334 331 I CB -0.350 37.599 38.000 -0.085 0.000 1.040 331 I HN 0.246 nan 8.210 nan 0.000 0.405 332 S N -0.142 115.632 115.700 0.122 0.000 2.368 332 S HA -0.206 4.273 4.470 0.014 0.000 0.225 332 S C 2.169 176.867 174.600 0.164 0.000 1.030 332 S CA 1.709 60.009 58.200 0.167 0.000 0.999 332 S CB -0.310 62.940 63.200 0.085 0.000 0.844 332 S HN 0.509 nan 8.310 nan 0.000 0.459 333 S N 0.286 116.035 115.700 0.082 0.000 2.368 333 S HA -0.170 4.308 4.470 0.014 0.000 0.225 333 S C 1.717 176.315 174.600 -0.003 0.000 1.030 333 S CA 1.151 59.366 58.200 0.025 0.000 0.999 333 S CB -0.583 62.617 63.200 0.001 0.000 0.844 333 S HN 0.606 nan 8.310 nan 0.000 0.459 334 Y N 0.929 121.152 120.300 -0.128 0.000 2.151 334 Y HA -0.139 4.419 4.550 0.013 0.000 0.284 334 Y C 1.539 177.205 175.900 -0.390 0.000 1.166 334 Y CA 2.066 59.984 58.100 -0.303 0.000 1.163 334 Y CB -0.513 37.674 38.460 -0.456 0.000 0.974 334 Y HN 0.378 nan 8.280 nan 0.000 0.511 335 F N -0.772 119.204 119.950 0.043 0.000 2.710 335 F HA 0.064 4.597 4.527 0.009 0.000 0.298 335 F C 0.826 176.541 175.800 -0.142 0.000 1.137 335 F CA 0.007 58.004 58.000 -0.005 0.000 1.444 335 F CB -0.551 38.530 39.000 0.136 0.000 1.111 335 F HN -0.317 nan 8.300 nan 0.000 0.580 336 V N 1.173 120.998 119.914 -0.149 0.000 2.493 336 V HA 0.262 4.390 4.120 0.014 0.000 0.292 336 V C 1.253 176.901 176.094 -0.744 0.000 1.016 336 V CA 0.974 62.889 62.300 -0.642 0.000 1.097 336 V CB -0.066 31.510 31.823 -0.411 0.000 0.947 336 V HN 0.653 nan 8.190 nan 0.000 0.479 337 S N 2.751 117.728 115.700 -1.205 0.000 2.156 337 S HA -0.267 4.211 4.470 0.014 0.000 0.234 337 S C 1.184 175.649 174.600 -0.225 0.000 1.141 337 S CA 1.844 59.717 58.200 -0.546 0.000 1.592 337 S CB -2.389 60.591 63.200 -0.367 0.000 2.054 337 S HN 1.936 nan 8.310 nan 0.000 0.586 338 T N 0.259 114.667 114.554 -0.244 0.000 2.819 338 T HA 0.450 4.809 4.350 0.014 0.000 0.282 338 T C 1.012 175.719 174.700 0.012 0.000 1.013 338 T CA 1.371 63.377 62.100 -0.157 0.000 1.159 338 T CB -0.120 68.600 68.868 -0.247 0.000 1.007 338 T HN 0.647 nan 8.240 nan 0.000 0.514 339 M N 2.769 122.378 119.600 0.016 0.000 2.755 339 M HA 0.278 4.766 4.480 0.014 0.000 0.247 339 M C 2.218 178.560 176.300 0.070 0.000 1.275 339 M CA 1.294 56.636 55.300 0.069 0.000 1.252 339 M CB -0.122 32.509 32.600 0.052 0.000 1.215 339 M HN 0.680 nan 8.290 nan 0.000 0.527 340 S N 0.642 116.365 115.700 0.038 0.000 3.072 340 S HA 0.455 4.933 4.470 0.014 0.000 0.306 340 S C 0.149 174.785 174.600 0.059 0.000 1.207 340 S CA -0.220 58.009 58.200 0.048 0.000 1.008 340 S CB -0.454 62.763 63.200 0.029 0.000 1.390 340 S HN 0.235 nan 8.310 nan 0.000 0.523 341 S N 1.295 117.067 115.700 0.121 0.000 2.500 341 S HA 0.546 5.024 4.470 0.014 0.000 0.301 341 S C 1.234 175.942 174.600 0.180 0.000 1.092 341 S CA 0.073 58.384 58.200 0.185 0.000 1.030 341 S CB 1.192 64.592 63.200 0.333 0.000 1.031 341 S HN 0.836 nan 8.310 nan 0.000 0.483 342 S N 4.149 119.942 115.700 0.155 0.000 2.453 342 S HA 0.151 4.630 4.470 0.014 0.000 0.231 342 S C 0.691 175.377 174.600 0.143 0.000 1.005 342 S CA 0.161 58.435 58.200 0.122 0.000 0.949 342 S CB -0.696 62.559 63.200 0.091 0.000 0.774 342 S HN 0.718 nan 8.310 nan 0.000 0.510 343 I N 2.334 123.035 120.570 0.219 0.000 2.533 343 I HA 0.161 4.340 4.170 0.014 0.000 0.284 343 I C 1.101 177.298 176.117 0.133 0.000 1.109 343 I CA -0.380 61.050 61.300 0.218 0.000 1.412 343 I CB 0.811 39.045 38.000 0.390 0.000 1.396 343 I HN 0.038 nan 8.210 nan 0.000 0.543 344 K N 3.471 123.896 120.400 0.043 0.000 2.365 344 K HA 0.226 4.554 4.320 0.014 0.000 0.195 344 K C 0.110 176.642 176.600 -0.114 0.000 1.079 344 K CA 0.590 56.858 56.287 -0.033 0.000 0.979 344 K CB 0.574 33.069 32.500 -0.008 0.000 0.929 344 K HN 0.524 nan 8.250 nan 0.000 0.523 345 T N 1.159 115.644 114.554 -0.115 0.000 2.928 345 T HA 0.413 4.772 4.350 0.014 0.000 0.296 345 T C -0.913 173.651 174.700 -0.226 0.000 1.000 345 T CA -0.558 61.398 62.100 -0.239 0.000 0.989 345 T CB 2.516 71.183 68.868 -0.335 0.000 1.005 345 T HN -0.316 nan 8.240 nan 0.000 0.442 346 V N 3.928 123.713 119.914 -0.216 0.000 2.448 346 V HA 0.498 4.627 4.120 0.014 0.000 0.295 346 V C -1.222 174.837 176.094 -0.058 0.000 1.025 346 V CA -0.945 61.344 62.300 -0.017 0.000 0.859 346 V CB 1.028 32.922 31.823 0.120 0.000 0.988 346 V HN 0.820 nan 8.190 nan 0.000 0.431 347 Y N 4.098 124.531 120.300 0.222 0.000 2.341 347 Y HA 0.564 5.124 4.550 0.017 0.000 0.337 347 Y C -0.373 175.709 175.900 0.304 0.000 1.014 347 Y CA -0.812 57.410 58.100 0.203 0.000 1.111 347 Y CB 1.522 40.084 38.460 0.169 0.000 1.194 347 Y HN 0.599 nan 8.280 nan 0.000 0.462 348 F N 4.018 124.078 119.950 0.183 0.000 2.361 348 F HA 0.588 5.123 4.527 0.013 0.000 0.364 348 F C -0.983 174.828 175.800 0.019 0.000 1.117 348 F CA -1.632 56.422 58.000 0.089 0.000 1.071 348 F CB 0.496 39.476 39.000 -0.035 0.000 1.188 348 F HN 0.180 nan 8.300 nan 0.000 0.464 349 V N 7.778 127.500 119.914 -0.320 0.000 2.350 349 V HA 0.339 4.468 4.120 0.014 0.000 0.276 349 V C 0.016 175.834 176.094 -0.460 0.000 1.028 349 V CA -0.675 61.447 62.300 -0.297 0.000 0.860 349 V CB 1.087 32.835 31.823 -0.124 0.000 0.990 349 V HN 0.559 nan 8.190 nan 0.000 0.453 350 L N 4.531 125.517 121.223 -0.395 0.000 2.317 350 L HA 0.524 4.873 4.340 0.014 0.000 0.281 350 L C 0.262 177.091 176.870 -0.068 0.000 1.024 350 L CA -0.148 54.524 54.840 -0.281 0.000 0.810 350 L CB 1.613 43.494 42.059 -0.296 0.000 1.240 350 L HN 0.672 nan 8.230 nan 0.000 0.427 351 F N 0.897 120.746 119.950 -0.168 0.000 2.455 351 F HA 0.125 4.660 4.527 0.014 0.000 0.278 351 F C 0.707 176.459 175.800 -0.080 0.000 0.887 351 F CA -0.337 57.594 58.000 -0.115 0.000 1.104 351 F CB 0.562 39.502 39.000 -0.101 0.000 0.949 351 F HN 0.634 nan 8.300 nan 0.000 0.750 352 D N 0.586 120.988 120.400 0.005 0.000 2.372 352 D HA 0.138 4.786 4.640 0.014 0.000 0.243 352 D C 1.106 177.340 176.300 -0.109 0.000 1.121 352 D CA 0.494 54.451 54.000 -0.072 0.000 0.898 352 D CB 1.360 42.190 40.800 0.049 0.000 1.202 352 D HN 0.214 nan 8.370 nan 0.000 0.428 353 S N 1.191 116.820 115.700 -0.119 0.000 2.406 353 S HA -0.238 4.241 4.470 0.014 0.000 0.228 353 S C 1.686 176.259 174.600 -0.046 0.000 1.020 353 S CA 0.837 58.980 58.200 -0.095 0.000 0.965 353 S CB -0.536 62.607 63.200 -0.094 0.000 0.798 353 S HN 0.724 nan 8.310 nan 0.000 0.488 354 E N 1.459 121.642 120.200 -0.028 0.000 2.051 354 E HA -0.136 4.222 4.350 0.014 0.000 0.192 354 E C 1.972 178.576 176.600 0.007 0.000 0.991 354 E CA 1.447 57.843 56.400 -0.007 0.000 0.799 354 E CB -0.311 29.388 29.700 -0.002 0.000 0.748 354 E HN 0.573 nan 8.360 nan 0.000 0.449 355 S N 0.560 116.264 115.700 0.007 0.000 2.356 355 S HA -0.158 4.321 4.470 0.014 0.000 0.223 355 S C 1.990 176.614 174.600 0.040 0.000 1.032 355 S CA 1.294 59.510 58.200 0.026 0.000 1.005 355 S CB -0.291 62.909 63.200 -0.001 0.000 0.867 355 S HN 0.288 nan 8.310 nan 0.000 0.449 356 I N 1.426 121.994 120.570 -0.003 0.000 2.127 356 I HA -0.197 3.981 4.170 0.014 0.000 0.241 356 I C 2.725 178.878 176.117 0.059 0.000 1.075 356 I CA 1.336 62.641 61.300 0.009 0.000 1.334 356 I CB -0.936 37.034 38.000 -0.050 0.000 1.040 356 I HN 0.387 nan 8.210 nan 0.000 0.405 357 G N 0.951 109.765 108.800 0.025 0.000 2.440 357 G HA2 -0.219 3.749 3.960 0.014 0.000 0.218 357 G HA3 -0.219 3.749 3.960 0.014 0.000 0.218 357 G C 1.703 176.625 174.900 0.038 0.000 1.154 357 G CA 0.735 45.848 45.100 0.023 0.000 0.767 357 G HN 0.335 nan 8.290 nan 0.000 0.552 358 I N -0.898 119.705 120.570 0.055 0.000 2.179 358 I HA -0.170 4.008 4.170 0.014 0.000 0.242 358 I C 2.443 178.606 176.117 0.077 0.000 1.088 358 I CA 1.264 62.599 61.300 0.058 0.000 1.357 358 I CB -0.274 37.767 38.000 0.069 0.000 1.051 358 I HN 0.238 nan 8.210 nan 0.000 0.409 359 Y N 1.692 122.007 120.300 0.025 0.000 2.114 359 Y HA -0.255 4.303 4.550 0.013 0.000 0.284 359 Y C 2.556 178.470 175.900 0.023 0.000 1.143 359 Y CA 2.186 60.311 58.100 0.041 0.000 1.135 359 Y CB -0.526 37.970 38.460 0.060 0.000 0.980 359 Y HN 0.070 nan 8.280 nan 0.000 0.499 360 V N -0.433 119.508 119.914 0.045 0.000 2.343 360 V HA -0.318 3.810 4.120 0.014 0.000 0.247 360 V C 2.162 178.202 176.094 -0.090 0.000 1.051 360 V CA 2.304 64.580 62.300 -0.039 0.000 1.036 360 V CB -1.417 30.431 31.823 0.042 0.000 0.654 360 V HN 0.608 nan 8.190 nan 0.000 0.451 361 Q N 0.311 120.080 119.800 -0.051 0.000 2.197 361 Q HA -0.263 4.086 4.340 0.014 0.000 0.207 361 Q C 2.162 178.118 176.000 -0.074 0.000 0.984 361 Q CA 2.499 58.273 55.803 -0.047 0.000 0.869 361 Q CB -0.063 28.661 28.738 -0.024 0.000 0.906 361 Q HN 0.878 nan 8.270 nan 0.000 0.426 362 E N -0.897 119.233 120.200 -0.118 0.000 2.034 362 E HA 0.124 4.483 4.350 0.014 0.000 0.192 362 E C 0.525 177.028 176.600 -0.162 0.000 0.963 362 E CA 1.014 57.338 56.400 -0.126 0.000 0.831 362 E CB 0.316 29.940 29.700 -0.127 0.000 0.801 362 E HN 0.333 nan 8.360 nan 0.000 0.463 363 M N -0.069 119.362 119.600 -0.283 0.000 2.414 363 M HA 0.662 5.151 4.480 0.014 0.000 0.287 363 M C -0.912 175.145 176.300 -0.406 0.000 1.181 363 M CA -0.200 54.948 55.300 -0.253 0.000 0.933 363 M CB 1.104 33.603 32.600 -0.169 0.000 1.732 363 M HN 0.494 nan 8.290 nan 0.000 0.486 364 A N 0.000 122.698 122.820 -0.203 0.000 2.254 364 A HA 0.000 4.328 4.320 0.014 0.000 0.244 364 A CA 0.000 51.988 52.037 -0.081 0.000 0.836 364 A CB 0.000 19.008 19.000 0.014 0.000 0.831 364 A HN 0.000 nan 8.150 nan 0.000 0.486