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 1fib_1_A DATA FIRST_RESID 144 DATA SEQUENCE QIHDITGKDc QDIANKGAKQ SGLYFIKPLK ANQQFLVYcE IDGSGNGWTV DATA SEQUENCE FQKRLDGSVD FKKNWIQYKE GFGHLSPTGT TEFWLGNEKI HLISTQSAIP DATA SEQUENCE YALRVELEDW NGRTSTADYA MFKVGPEADK YRLTYAYFAG GDAGDAFDGF DATA SEQUENCE DFGDDPSDKF FTSHNGMQFS TWDNDNDKFE GNcAEQDGSG WWMNKcHAGH DATA SEQUENCE LNGVYYQGGT YSKASTPNGY DNGIIWATWK TRWYSMKKTT MKIIPFNRL 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 144 Q HA 0.000 nan 4.340 nan 0.000 0.214 144 Q C 0.000 175.863 176.000 -0.229 0.000 1.003 144 Q CA 0.000 55.700 55.803 -0.171 0.000 1.022 144 Q CB 0.000 28.667 28.738 -0.119 0.000 1.108 145 I N 2.706 123.116 120.570 -0.267 0.000 2.509 145 I HA 0.444 4.621 4.170 0.012 0.000 0.293 145 I C -0.379 175.535 176.117 -0.338 0.000 1.020 145 I CA -0.841 60.289 61.300 -0.282 0.000 1.088 145 I CB 1.692 39.552 38.000 -0.233 0.000 1.267 145 I HN 0.301 nan 8.210 nan 0.000 0.430 146 H N 3.486 122.290 119.070 -0.443 0.000 2.488 146 H HA 0.154 4.717 4.556 0.012 0.000 0.347 146 H C -0.228 175.043 175.328 -0.095 0.000 1.174 146 H CA -0.420 55.414 56.048 -0.355 0.000 1.307 146 H CB 1.946 31.277 29.762 -0.719 0.000 1.517 146 H HN 0.614 nan 8.280 nan 0.000 0.554 147 D N 0.703 121.175 120.400 0.121 0.000 2.103 147 D HA 0.019 4.666 4.640 0.012 0.000 0.199 147 D C 0.530 176.934 176.300 0.174 0.000 0.978 147 D CA 0.473 54.553 54.000 0.133 0.000 0.829 147 D CB 0.198 41.047 40.800 0.083 0.000 0.981 147 D HN 0.361 nan 8.370 nan 0.000 0.464 148 I N 0.500 121.196 120.570 0.211 0.000 2.775 148 I HA -0.016 4.161 4.170 0.012 0.000 0.290 148 I C 0.788 177.026 176.117 0.201 0.000 1.203 148 I CA 0.488 61.891 61.300 0.171 0.000 1.433 148 I CB 0.846 38.932 38.000 0.143 0.000 1.354 148 I HN -0.041 nan 8.210 nan 0.000 0.579 149 T N 3.397 118.014 114.554 0.106 0.000 2.888 149 T HA 0.871 5.228 4.350 0.012 0.000 0.288 149 T C -0.287 174.417 174.700 0.007 0.000 1.063 149 T CA -0.068 62.082 62.100 0.084 0.000 1.010 149 T CB 1.869 70.784 68.868 0.079 0.000 1.214 149 T HN 0.914 nan 8.240 nan 0.000 0.533 150 G N 0.440 109.228 108.800 -0.019 0.000 2.427 150 G HA2 0.321 4.288 3.960 0.012 0.000 0.306 150 G HA3 0.321 4.288 3.960 0.012 0.000 0.306 150 G C -0.121 174.747 174.900 -0.052 0.000 1.280 150 G CA 0.072 45.147 45.100 -0.042 0.000 0.837 150 G HN 0.816 nan 8.290 nan 0.000 0.482 151 K N -0.857 119.520 120.400 -0.039 0.000 2.314 151 K HA 0.310 4.637 4.320 0.012 0.000 0.198 151 K C 0.248 176.841 176.600 -0.012 0.000 1.045 151 K CA 1.521 57.795 56.287 -0.021 0.000 0.988 151 K CB 0.074 32.581 32.500 0.011 0.000 0.783 151 K HN 0.596 nan 8.250 nan 0.000 0.484 152 D N -1.951 118.439 120.400 -0.017 0.000 2.713 152 D HA 0.102 4.749 4.640 0.012 0.000 0.306 152 D C 0.081 176.347 176.300 -0.057 0.000 1.299 152 D CA -0.813 53.187 54.000 0.001 0.000 0.823 152 D CB 0.312 41.184 40.800 0.120 0.000 1.353 152 D HN -0.092 nan 8.370 nan 0.000 0.447 153 c N -0.791 117.774 118.600 -0.058 0.000 2.432 153 c HA -0.021 4.556 4.570 0.012 0.000 0.282 153 c C 2.228 176.218 174.090 -0.167 0.000 1.388 153 c CA 1.013 57.252 56.329 -0.150 0.000 1.777 153 c CB -1.065 41.380 42.510 -0.108 0.000 1.882 153 c HN 0.618 nan 8.230 nan 0.000 0.520 154 Q N 1.602 121.333 119.800 -0.115 0.000 2.137 154 Q HA -0.108 4.239 4.340 0.012 0.000 0.198 154 Q C 1.711 177.631 176.000 -0.133 0.000 0.960 154 Q CA 1.801 57.517 55.803 -0.146 0.000 0.847 154 Q CB -0.490 28.158 28.738 -0.150 0.000 0.915 154 Q HN 0.582 nan 8.270 nan 0.000 0.448 155 D N -0.394 119.944 120.400 -0.104 0.000 2.117 155 D HA -0.122 4.525 4.640 0.012 0.000 0.197 155 D C 1.726 177.957 176.300 -0.116 0.000 0.987 155 D CA 1.095 55.040 54.000 -0.092 0.000 0.829 155 D CB -0.121 40.641 40.800 -0.064 0.000 0.961 155 D HN 0.397 nan 8.370 nan 0.000 0.460 156 I N 0.333 120.805 120.570 -0.163 0.000 2.226 156 I HA -0.254 3.923 4.170 0.012 0.000 0.245 156 I C 2.392 178.376 176.117 -0.222 0.000 1.100 156 I CA 1.108 62.273 61.300 -0.226 0.000 1.374 156 I CB -0.232 37.520 38.000 -0.414 0.000 1.057 156 I HN 0.019 nan 8.210 nan 0.000 0.413 157 A N 0.626 123.313 122.820 -0.221 0.000 1.969 157 A HA -0.180 4.147 4.320 0.012 0.000 0.218 157 A C 1.904 179.416 177.584 -0.120 0.000 1.169 157 A CA 1.594 53.527 52.037 -0.174 0.000 0.635 157 A CB -0.555 18.346 19.000 -0.166 0.000 0.810 157 A HN 0.405 nan 8.150 nan 0.000 0.445 158 N N -0.000 118.633 118.700 -0.112 0.000 2.512 158 N HA -0.045 4.702 4.740 0.012 0.000 0.183 158 N C 0.965 176.435 175.510 -0.067 0.000 1.073 158 N CA 0.883 53.882 53.050 -0.085 0.000 0.911 158 N CB -0.111 38.327 38.487 -0.082 0.000 0.964 158 N HN 0.565 nan 8.380 nan 0.000 0.447 159 K N -0.688 119.671 120.400 -0.068 0.000 2.387 159 K HA 0.244 4.571 4.320 0.012 0.000 0.198 159 K C 0.792 177.372 176.600 -0.033 0.000 1.022 159 K CA 0.288 56.548 56.287 -0.045 0.000 1.128 159 K CB 0.831 33.308 32.500 -0.039 0.000 0.853 159 K HN 0.162 nan 8.250 nan 0.000 0.523 160 G N 1.088 109.863 108.800 -0.042 0.000 2.391 160 G HA2 -0.235 3.732 3.960 0.012 0.000 0.204 160 G HA3 -0.235 3.732 3.960 0.012 0.000 0.204 160 G C 0.277 175.164 174.900 -0.021 0.000 1.012 160 G CA -0.275 44.810 45.100 -0.025 0.000 0.651 160 G HN 0.397 nan 8.290 nan 0.000 0.494 161 A N 0.381 123.182 122.820 -0.033 0.000 2.561 161 A HA 0.581 4.908 4.320 0.012 0.000 0.234 161 A C 0.945 178.500 177.584 -0.048 0.000 1.055 161 A CA 1.601 53.625 52.037 -0.021 0.000 0.756 161 A CB 0.153 19.108 19.000 -0.074 0.000 0.986 161 A HN 0.526 nan 8.150 nan 0.000 0.505 162 K N 0.219 120.610 120.400 -0.015 0.000 2.517 162 K HA 0.116 4.443 4.320 0.012 0.000 0.210 162 K C -0.376 176.217 176.600 -0.011 0.000 1.166 162 K CA -0.066 56.209 56.287 -0.020 0.000 1.030 162 K CB 0.703 33.200 32.500 -0.005 0.000 0.974 162 K HN 0.672 nan 8.250 nan 0.000 0.585 163 Q N 1.019 120.814 119.800 -0.007 0.000 2.307 163 Q HA 0.332 4.679 4.340 0.012 0.000 0.262 163 Q C -0.554 175.415 176.000 -0.053 0.000 0.961 163 Q CA -0.227 55.568 55.803 -0.012 0.000 0.882 163 Q CB 2.062 30.816 28.738 0.027 0.000 1.264 163 Q HN -0.019 nan 8.270 nan 0.000 0.446 164 S N 0.661 116.334 115.700 -0.045 0.000 2.572 164 S HA 0.707 5.185 4.470 0.012 0.000 0.279 164 S C 0.454 174.954 174.600 -0.168 0.000 1.341 164 S CA 0.310 58.434 58.200 -0.125 0.000 1.043 164 S CB 0.855 64.019 63.200 -0.060 0.000 0.887 164 S HN 0.833 nan 8.310 nan 0.000 0.516 165 G N 0.865 109.436 108.800 -0.381 0.000 2.344 165 G HA2 0.258 4.225 3.960 0.012 0.000 0.282 165 G HA3 0.258 4.225 3.960 0.012 0.000 0.282 165 G C -1.888 172.857 174.900 -0.257 0.000 1.281 165 G CA -1.093 43.867 45.100 -0.233 0.000 0.877 165 G HN 0.597 nan 8.290 nan 0.000 0.494 166 L N 0.573 121.722 121.223 -0.123 0.000 2.292 166 L HA 0.674 5.021 4.340 0.012 0.000 0.284 166 L C -0.739 175.932 176.870 -0.333 0.000 1.065 166 L CA -0.496 54.264 54.840 -0.134 0.000 0.806 166 L CB 0.908 42.891 42.059 -0.126 0.000 1.175 166 L HN 0.550 nan 8.230 nan 0.000 0.431 167 Y N 1.493 121.679 120.300 -0.190 0.000 2.609 167 Y HA 0.491 5.048 4.550 0.012 0.000 0.342 167 Y C -0.569 175.173 175.900 -0.264 0.000 1.058 167 Y CA -0.665 57.331 58.100 -0.172 0.000 1.055 167 Y CB 1.950 40.335 38.460 -0.125 0.000 1.292 167 Y HN 0.207 nan 8.280 nan 0.000 0.476 168 F N 2.943 122.959 119.950 0.110 0.000 2.420 168 F HA 0.640 5.174 4.527 0.012 0.000 0.342 168 F C 0.072 175.817 175.800 -0.093 0.000 1.113 168 F CA -1.081 56.905 58.000 -0.022 0.000 1.059 168 F CB 1.108 40.096 39.000 -0.020 0.000 1.128 168 F HN 0.253 nan 8.300 nan 0.000 0.475 169 I N 0.100 120.630 120.570 -0.068 0.000 3.002 169 I HA 0.667 4.844 4.170 0.012 0.000 0.310 169 I C -1.289 174.611 176.117 -0.361 0.000 1.087 169 I CA -1.080 60.095 61.300 -0.209 0.000 1.017 169 I CB 2.587 40.430 38.000 -0.263 0.000 1.226 169 I HN 0.507 nan 8.210 nan 0.000 0.443 170 K N 3.883 124.145 120.400 -0.231 0.000 2.764 170 K HA 0.507 4.834 4.320 0.012 0.000 0.239 170 K C -2.817 173.743 176.600 -0.067 0.000 1.048 170 K CA -1.341 54.847 56.287 -0.165 0.000 1.057 170 K CB 1.510 33.960 32.500 -0.083 0.000 1.251 170 K HN 0.399 nan 8.250 nan 0.000 0.524 171 P HA -0.063 nan 4.420 nan 0.000 0.269 171 P C 1.102 178.425 177.300 0.038 0.000 1.217 171 P CA -0.243 62.878 63.100 0.035 0.000 0.783 171 P CB 0.699 32.457 31.700 0.097 0.000 0.898 172 L N 1.667 122.909 121.223 0.031 0.000 2.011 172 L HA -0.296 4.052 4.340 0.012 0.000 0.225 172 L C 1.657 178.544 176.870 0.028 0.000 1.084 172 L CA 1.943 56.798 54.840 0.024 0.000 0.791 172 L CB -0.194 41.878 42.059 0.022 0.000 0.898 172 L HN 0.364 nan 8.230 nan 0.000 0.440 173 K N -0.109 120.309 120.400 0.029 0.000 2.426 173 K HA 0.200 4.527 4.320 0.012 0.000 0.193 173 K C 0.480 177.117 176.600 0.060 0.000 1.028 173 K CA 0.549 56.858 56.287 0.037 0.000 1.047 173 K CB -0.058 32.458 32.500 0.026 0.000 0.821 173 K HN 0.317 nan 8.250 nan 0.000 0.513 174 A N 2.785 125.657 122.820 0.087 0.000 2.491 174 A HA 0.050 4.377 4.320 0.012 0.000 0.261 174 A C 0.898 178.542 177.584 0.100 0.000 1.101 174 A CA -0.349 51.770 52.037 0.137 0.000 0.772 174 A CB -0.097 19.054 19.000 0.252 0.000 1.043 174 A HN 0.374 nan 8.150 nan 0.000 0.501 175 N N 1.605 120.358 118.700 0.090 0.000 2.331 175 N HA 0.006 4.754 4.740 0.012 0.000 0.180 175 N C 0.339 175.887 175.510 0.063 0.000 1.019 175 N CA 1.002 54.090 53.050 0.063 0.000 0.881 175 N CB -0.018 38.500 38.487 0.053 0.000 0.972 175 N HN 0.612 nan 8.380 nan 0.000 0.435 176 Q N 0.046 119.906 119.800 0.100 0.000 2.397 176 Q HA 0.250 4.597 4.340 0.012 0.000 0.275 176 Q C -1.284 174.809 176.000 0.155 0.000 1.090 176 Q CA -0.807 55.052 55.803 0.093 0.000 0.809 176 Q CB 1.896 30.686 28.738 0.087 0.000 1.362 176 Q HN 0.426 nan 8.270 nan 0.000 0.431 177 Q N 1.614 121.450 119.800 0.060 0.000 2.394 177 Q HA 0.531 4.878 4.340 0.012 0.000 0.248 177 Q C -0.807 175.318 176.000 0.207 0.000 0.992 177 Q CA -0.201 55.612 55.803 0.018 0.000 0.888 177 Q CB 0.486 29.156 28.738 -0.113 0.000 1.257 177 Q HN 0.485 nan 8.270 nan 0.000 0.462 178 F N -0.918 119.163 119.950 0.219 0.000 2.613 178 F HA 0.551 5.085 4.527 0.012 0.000 0.314 178 F C -1.366 174.599 175.800 0.276 0.000 1.075 178 F CA -1.770 56.377 58.000 0.245 0.000 0.945 178 F CB 0.985 40.049 39.000 0.106 0.000 1.310 178 F HN 0.446 nan 8.300 nan 0.000 0.467 179 L N 3.745 125.154 121.223 0.308 0.000 2.371 179 L HA 0.765 5.112 4.340 0.012 0.000 0.272 179 L C -0.404 176.509 176.870 0.072 0.000 1.124 179 L CA -0.415 54.390 54.840 -0.057 0.000 0.816 179 L CB 1.340 43.275 42.059 -0.208 0.000 1.129 179 L HN 0.841 nan 8.230 nan 0.000 0.448 180 V N 2.793 122.704 119.914 -0.005 0.000 3.188 180 V HA 0.444 4.572 4.120 0.012 0.000 0.305 180 V C -1.467 174.669 176.094 0.070 0.000 1.232 180 V CA -1.131 61.211 62.300 0.069 0.000 1.043 180 V CB 1.785 33.686 31.823 0.129 0.000 1.068 180 V HN 0.664 nan 8.190 nan 0.000 0.439 181 Y N 1.484 121.776 120.300 -0.013 0.000 2.353 181 Y HA 0.711 5.268 4.550 0.012 0.000 0.340 181 Y C -0.050 175.916 175.900 0.110 0.000 0.972 181 Y CA -0.501 57.617 58.100 0.030 0.000 1.157 181 Y CB 0.883 39.335 38.460 -0.014 0.000 1.157 181 Y HN 0.964 nan 8.280 nan 0.000 0.495 182 c N 5.691 124.107 118.600 -0.307 0.000 2.350 182 c HA 0.340 4.917 4.570 0.012 0.000 0.348 182 c C -0.017 173.863 174.090 -0.350 0.000 1.260 182 c CA -0.761 55.439 56.329 -0.216 0.000 1.966 182 c CB 0.481 42.823 42.510 -0.280 0.000 2.380 182 c HN 0.830 nan 8.230 nan 0.000 0.535 183 E N 3.022 123.195 120.200 -0.045 0.000 2.073 183 E HA 0.516 4.873 4.350 0.012 0.000 0.269 183 E C -1.127 175.530 176.600 0.095 0.000 0.917 183 E CA -0.189 56.243 56.400 0.054 0.000 0.757 183 E CB 0.505 30.325 29.700 0.200 0.000 1.111 183 E HN 0.636 nan 8.360 nan 0.000 0.410 184 I N 4.851 125.429 120.570 0.012 0.000 2.362 184 I HA 0.211 4.388 4.170 0.012 0.000 0.289 184 I C 0.082 176.221 176.117 0.037 0.000 0.994 184 I CA -0.979 60.324 61.300 0.006 0.000 1.158 184 I CB 1.131 39.084 38.000 -0.078 0.000 1.315 184 I HN 0.565 nan 8.210 nan 0.000 0.451 185 D N 4.562 125.003 120.400 0.068 0.000 2.529 185 D HA 0.185 4.832 4.640 0.012 0.000 0.273 185 D C 1.263 177.577 176.300 0.023 0.000 1.197 185 D CA -0.655 53.380 54.000 0.058 0.000 1.070 185 D CB 0.767 41.626 40.800 0.098 0.000 1.134 185 D HN 0.527 nan 8.370 nan 0.000 0.590 186 G N -1.532 107.280 108.800 0.020 0.000 2.679 186 G HA2 -0.058 3.910 3.960 0.012 0.000 0.212 186 G HA3 -0.058 3.910 3.960 0.012 0.000 0.212 186 G C 0.663 175.561 174.900 -0.003 0.000 1.137 186 G CA 0.196 45.300 45.100 0.006 0.000 0.787 186 G HN 0.367 nan 8.290 nan 0.000 0.534 187 S N -0.324 115.375 115.700 -0.002 0.000 2.575 187 S HA 0.409 4.886 4.470 0.012 0.000 0.237 187 S C 1.591 176.169 174.600 -0.036 0.000 0.975 187 S CA 0.303 58.493 58.200 -0.017 0.000 0.960 187 S CB 0.502 63.694 63.200 -0.012 0.000 0.822 187 S HN 0.994 nan 8.310 nan 0.000 0.472 188 G N 2.241 111.017 108.800 -0.039 0.000 2.162 188 G HA2 -0.246 3.722 3.960 0.012 0.000 0.260 188 G HA3 -0.246 3.722 3.960 0.012 0.000 0.260 188 G C -0.242 174.602 174.900 -0.094 0.000 0.976 188 G CA -0.402 44.659 45.100 -0.064 0.000 0.655 188 G HN 0.466 nan 8.290 nan 0.000 0.533 189 N N 0.913 119.564 118.700 -0.082 0.000 2.497 189 N HA 0.521 5.268 4.740 0.012 0.000 0.271 189 N C 0.455 175.880 175.510 -0.142 0.000 1.142 189 N CA 0.867 53.821 53.050 -0.159 0.000 0.965 189 N CB 1.415 39.834 38.487 -0.114 0.000 1.077 189 N HN 0.565 nan 8.380 nan 0.000 0.462 190 G N 1.633 110.290 108.800 -0.239 0.000 2.744 190 G HA2 0.379 4.347 3.960 0.012 0.000 0.309 190 G HA3 0.379 4.347 3.960 0.012 0.000 0.309 190 G C -1.070 173.734 174.900 -0.160 0.000 1.328 190 G CA -0.583 44.423 45.100 -0.158 0.000 1.034 190 G HN 0.427 nan 8.290 nan 0.000 0.518 191 W N 1.649 122.927 121.300 -0.036 0.000 2.315 191 W HA 0.458 5.125 4.660 0.012 0.000 0.316 191 W C 0.430 176.966 176.519 0.029 0.000 1.211 191 W CA -0.359 56.993 57.345 0.012 0.000 1.201 191 W CB 1.663 31.131 29.460 0.013 0.000 1.184 191 W HN 0.260 nan 8.180 nan 0.000 0.544 192 T N 3.249 117.988 114.554 0.308 0.000 2.733 192 T HA 0.326 4.684 4.350 0.012 0.000 0.294 192 T C -0.203 174.686 174.700 0.314 0.000 0.956 192 T CA -0.604 61.645 62.100 0.247 0.000 0.987 192 T CB 0.359 69.339 68.868 0.188 0.000 0.920 192 T HN 0.073 nan 8.240 nan 0.000 0.470 193 V N 5.593 125.702 119.914 0.326 0.000 2.461 193 V HA 0.271 4.398 4.120 0.012 0.000 0.275 193 V C 0.624 176.939 176.094 0.368 0.000 1.047 193 V CA -0.280 62.194 62.300 0.291 0.000 0.955 193 V CB 0.224 32.269 31.823 0.369 0.000 0.988 193 V HN 0.978 nan 8.190 nan 0.000 0.471 194 F N 1.291 121.282 119.950 0.068 0.000 2.727 194 F HA 0.488 5.022 4.527 0.011 0.000 0.302 194 F C 0.464 176.056 175.800 -0.346 0.000 1.107 194 F CA -0.061 57.898 58.000 -0.067 0.000 1.277 194 F CB 0.440 39.314 39.000 -0.211 0.000 1.079 194 F HN 0.439 nan 8.300 nan 0.000 0.594 195 Q N 1.956 121.383 119.800 -0.622 0.000 2.340 195 Q HA 0.457 4.804 4.340 0.012 0.000 0.276 195 Q C -2.000 173.621 176.000 -0.631 0.000 1.048 195 Q CA -0.557 54.910 55.803 -0.559 0.000 0.832 195 Q CB 2.768 31.449 28.738 -0.095 0.000 1.373 195 Q HN 0.295 nan 8.270 nan 0.000 0.409 196 K N 2.329 122.326 120.400 -0.672 0.000 2.553 196 K HA 0.512 4.839 4.320 0.012 0.000 0.250 196 K C -1.631 174.822 176.600 -0.244 0.000 0.953 196 K CA -0.430 55.589 56.287 -0.447 0.000 0.800 196 K CB 1.201 33.418 32.500 -0.472 0.000 1.243 196 K HN 0.447 nan 8.250 nan 0.000 0.435 197 R N 4.024 124.411 120.500 -0.188 0.000 2.686 197 R HA 0.534 4.881 4.340 0.012 0.000 0.286 197 R C -0.246 176.004 176.300 -0.084 0.000 0.969 197 R CA -0.755 55.262 56.100 -0.138 0.000 0.898 197 R CB 1.204 31.411 30.300 -0.154 0.000 1.183 197 R HN 0.684 nan 8.270 nan 0.000 0.456 198 L N -1.489 119.680 121.223 -0.091 0.000 4.117 198 L HA 0.367 4.714 4.340 0.012 0.000 0.403 198 L C 0.274 177.046 176.870 -0.164 0.000 1.051 198 L CA 0.236 55.024 54.840 -0.087 0.000 1.521 198 L CB 0.134 42.137 42.059 -0.092 0.000 1.894 198 L HN 0.539 nan 8.230 nan 0.000 0.632 199 D N -0.672 119.477 120.400 -0.418 0.000 2.475 199 D HA 0.279 4.926 4.640 0.012 0.000 0.306 199 D C 1.316 177.129 176.300 -0.811 0.000 1.304 199 D CA 0.515 54.215 54.000 -0.501 0.000 0.862 199 D CB 0.048 40.733 40.800 -0.191 0.000 1.306 199 D HN 0.474 nan 8.370 nan 0.000 0.494 200 G N 0.863 109.014 108.800 -1.081 0.000 2.147 200 G HA2 -0.331 3.636 3.960 0.012 0.000 0.244 200 G HA3 -0.331 3.636 3.960 0.012 0.000 0.244 200 G C 1.055 175.830 174.900 -0.210 0.000 1.005 200 G CA 0.889 45.592 45.100 -0.661 0.000 0.713 200 G HN 0.841 nan 8.290 nan 0.000 0.515 201 S N -1.966 113.655 115.700 -0.131 0.000 2.522 201 S HA 0.448 4.925 4.470 0.012 0.000 0.227 201 S C 0.775 175.421 174.600 0.077 0.000 0.986 201 S CA 0.834 59.029 58.200 -0.009 0.000 0.929 201 S CB 0.751 63.959 63.200 0.014 0.000 0.769 201 S HN 0.938 nan 8.310 nan 0.000 0.529 202 V N 2.064 122.058 119.914 0.133 0.000 2.656 202 V HA 0.437 4.564 4.120 0.012 0.000 0.307 202 V C -0.986 175.250 176.094 0.237 0.000 1.051 202 V CA -1.023 61.391 62.300 0.190 0.000 0.893 202 V CB 1.868 33.856 31.823 0.276 0.000 0.999 202 V HN 0.188 nan 8.190 nan 0.000 0.426 203 D N 2.406 122.865 120.400 0.099 0.000 2.316 203 D HA 0.274 4.921 4.640 0.012 0.000 0.245 203 D C 0.186 176.499 176.300 0.022 0.000 1.171 203 D CA -0.178 53.874 54.000 0.086 0.000 0.856 203 D CB 1.011 41.804 40.800 -0.011 0.000 1.090 203 D HN 0.349 nan 8.370 nan 0.000 0.476 204 F N 2.200 122.155 119.950 0.008 0.000 2.804 204 F HA 0.116 4.650 4.527 0.012 0.000 0.303 204 F C 1.507 177.355 175.800 0.081 0.000 1.154 204 F CA 0.089 58.126 58.000 0.062 0.000 1.401 204 F CB -0.050 39.076 39.000 0.209 0.000 1.106 204 F HN 0.203 nan 8.300 nan 0.000 0.568 205 K N 2.030 122.500 120.400 0.116 0.000 2.183 205 K HA 0.148 4.475 4.320 0.012 0.000 0.272 205 K C -0.293 176.363 176.600 0.094 0.000 1.113 205 K CA -0.069 56.321 56.287 0.172 0.000 0.949 205 K CB -0.067 32.497 32.500 0.108 0.000 1.365 205 K HN -0.132 nan 8.250 nan 0.000 0.420 206 K N 1.929 122.410 120.400 0.136 0.000 2.400 206 K HA 0.225 4.552 4.320 0.012 0.000 0.246 206 K C -0.254 176.510 176.600 0.273 0.000 0.995 206 K CA -0.989 55.281 56.287 -0.030 0.000 0.840 206 K CB 1.437 33.480 32.500 -0.760 0.000 1.293 206 K HN 0.643 nan 8.250 nan 0.000 0.445 207 N N -0.842 117.953 118.700 0.158 0.000 2.418 207 N HA 0.046 4.793 4.740 0.012 0.000 0.283 207 N C 1.042 176.650 175.510 0.163 0.000 1.267 207 N CA -0.483 52.569 53.050 0.003 0.000 0.975 207 N CB 0.201 38.641 38.487 -0.078 0.000 1.167 207 N HN 0.699 nan 8.380 nan 0.000 0.581 208 W N 0.104 121.351 121.300 -0.089 0.000 2.333 208 W HA -0.135 4.532 4.660 0.011 0.000 0.316 208 W C 1.439 178.016 176.519 0.097 0.000 1.215 208 W CA 1.192 58.557 57.345 0.034 0.000 1.278 208 W CB -0.216 29.227 29.460 -0.028 0.000 1.154 208 W HN 0.447 nan 8.180 nan 0.000 0.486 209 I N 0.775 121.439 120.570 0.158 0.000 2.286 209 I HA -0.366 3.811 4.170 0.012 0.000 0.248 209 I C 2.551 178.672 176.117 0.007 0.000 1.115 209 I CA 1.487 62.821 61.300 0.057 0.000 1.392 209 I CB -0.683 37.378 38.000 0.101 0.000 1.065 209 I HN 0.116 nan 8.210 nan 0.000 0.418 210 Q N -0.292 119.527 119.800 0.033 0.000 2.079 210 Q HA -0.207 4.140 4.340 0.012 0.000 0.200 210 Q C 2.133 178.195 176.000 0.105 0.000 0.974 210 Q CA 1.607 57.428 55.803 0.030 0.000 0.840 210 Q CB -0.187 28.498 28.738 -0.088 0.000 0.898 210 Q HN 0.490 nan 8.270 nan 0.000 0.430 211 Y N 1.071 121.392 120.300 0.035 0.000 2.373 211 Y HA -0.154 4.404 4.550 0.012 0.000 0.293 211 Y C 2.368 178.150 175.900 -0.197 0.000 1.129 211 Y CA 1.193 59.288 58.100 -0.009 0.000 1.226 211 Y CB 0.113 38.484 38.460 -0.149 0.000 1.000 211 Y HN 0.004 nan 8.280 nan 0.000 0.549 212 K N 0.552 120.812 120.400 -0.233 0.000 2.031 212 K HA -0.166 4.161 4.320 0.012 0.000 0.205 212 K C 1.523 178.004 176.600 -0.199 0.000 1.049 212 K CA 1.834 57.894 56.287 -0.379 0.000 0.939 212 K CB -0.067 32.227 32.500 -0.343 0.000 0.717 212 K HN 0.322 nan 8.250 nan 0.000 0.438 213 E N -0.360 119.786 120.200 -0.090 0.000 2.230 213 E HA 0.094 4.452 4.350 0.012 0.000 0.192 213 E C 0.217 176.782 176.600 -0.059 0.000 0.987 213 E CA 0.359 56.719 56.400 -0.067 0.000 0.841 213 E CB 0.453 30.139 29.700 -0.023 0.000 0.783 213 E HN 0.511 nan 8.360 nan 0.000 0.481 214 G N 0.935 109.741 108.800 0.010 0.000 2.650 214 G HA2 0.003 3.970 3.960 0.012 0.000 0.686 214 G HA3 0.003 3.970 3.960 0.012 0.000 0.686 214 G C -0.743 174.175 174.900 0.030 0.000 1.205 214 G CA -0.501 44.582 45.100 -0.029 0.000 0.781 214 G HN 0.174 nan 8.290 nan 0.000 0.648 215 F N -0.720 119.190 119.950 -0.066 0.000 2.745 215 F HA 0.959 5.493 4.527 0.011 0.000 0.316 215 F C 0.752 176.466 175.800 -0.142 0.000 1.155 215 F CA -0.217 57.684 58.000 -0.163 0.000 0.937 215 F CB 1.141 39.973 39.000 -0.280 0.000 1.361 215 F HN 2.485 nan 8.300 nan 0.000 0.472 216 G N 0.690 109.470 108.800 -0.033 0.000 2.500 216 G HA2 0.200 4.167 3.960 0.012 0.000 0.209 216 G HA3 0.200 4.167 3.960 0.012 0.000 0.209 216 G C -2.091 172.537 174.900 -0.453 0.000 1.283 216 G CA -0.585 44.411 45.100 -0.173 0.000 0.960 216 G HN 1.298 nan 8.290 nan 0.000 0.528 217 H N -1.208 117.939 119.070 0.128 0.000 2.679 217 H HA 0.672 5.235 4.556 0.012 0.000 0.360 217 H C -0.077 175.205 175.328 -0.077 0.000 1.105 217 H CA -0.734 55.329 56.048 0.024 0.000 1.196 217 H CB 1.722 31.502 29.762 0.030 0.000 1.636 217 H HN 0.506 nan 8.280 nan 0.000 0.531 218 L N 2.718 123.895 121.223 -0.077 0.000 2.275 218 L HA 0.463 4.810 4.340 0.012 0.000 0.288 218 L C -0.136 176.681 176.870 -0.088 0.000 1.046 218 L CA -0.502 54.188 54.840 -0.250 0.000 0.805 218 L CB 1.058 42.941 42.059 -0.293 0.000 1.193 218 L HN 0.688 nan 8.230 nan 0.000 0.426 219 S N 2.341 117.994 115.700 -0.078 0.000 2.536 219 S HA 0.537 5.015 4.470 0.012 0.000 0.298 219 S C -2.029 172.615 174.600 0.073 0.000 1.083 219 S CA -1.335 56.858 58.200 -0.013 0.000 0.995 219 S CB 2.058 65.247 63.200 -0.018 0.000 1.058 219 S HN 0.414 nan 8.310 nan 0.000 0.488 220 P HA -0.043 nan 4.420 nan 0.000 0.223 220 P C 1.224 178.651 177.300 0.211 0.000 1.151 220 P CA 1.193 64.375 63.100 0.136 0.000 0.787 220 P CB -0.405 31.320 31.700 0.041 0.000 0.788 221 T N -5.141 109.489 114.554 0.127 0.000 3.081 221 T HA 0.305 4.662 4.350 0.012 0.000 0.250 221 T C 1.422 176.168 174.700 0.077 0.000 1.100 221 T CA 0.457 62.622 62.100 0.109 0.000 1.038 221 T CB -1.022 67.872 68.868 0.043 0.000 0.962 221 T HN 0.213 nan 8.240 nan 0.000 0.516 222 G N 2.158 110.927 108.800 -0.052 0.000 2.295 222 G HA2 -0.247 3.721 3.960 0.012 0.000 0.287 222 G HA3 -0.247 3.721 3.960 0.012 0.000 0.287 222 G C 0.427 175.212 174.900 -0.193 0.000 1.055 222 G CA 0.485 45.328 45.100 -0.428 0.000 0.922 222 G HN 1.046 nan 8.290 nan 0.000 0.503 223 T N -2.596 111.901 114.554 -0.094 0.000 3.252 223 T HA 0.539 4.896 4.350 0.012 0.000 0.286 223 T C 0.597 175.287 174.700 -0.016 0.000 1.013 223 T CA 0.663 62.733 62.100 -0.050 0.000 0.914 223 T CB 0.687 69.538 68.868 -0.030 0.000 1.131 223 T HN 1.222 nan 8.240 nan 0.000 0.529 224 T N -1.154 113.411 114.554 0.019 0.000 2.916 224 T HA 0.638 4.995 4.350 0.012 0.000 0.292 224 T C -0.871 173.957 174.700 0.212 0.000 1.055 224 T CA -0.944 61.221 62.100 0.109 0.000 1.009 224 T CB 2.303 71.255 68.868 0.140 0.000 1.118 224 T HN 0.210 nan 8.240 nan 0.000 0.497 225 E N 0.871 121.209 120.200 0.230 0.000 2.231 225 E HA 0.644 5.001 4.350 0.012 0.000 0.277 225 E C -0.961 175.860 176.600 0.368 0.000 0.999 225 E CA -0.713 55.826 56.400 0.231 0.000 0.827 225 E CB 1.217 31.055 29.700 0.229 0.000 1.101 225 E HN 0.672 nan 8.360 nan 0.000 0.393 226 F N -0.764 119.279 119.950 0.154 0.000 2.807 226 F HA 0.468 5.003 4.527 0.013 0.000 0.316 226 F C -2.087 173.721 175.800 0.014 0.000 1.162 226 F CA -1.293 56.694 58.000 -0.021 0.000 0.910 226 F CB 1.134 40.086 39.000 -0.081 0.000 1.314 226 F HN 0.519 nan 8.300 nan 0.000 0.454 227 W N 4.975 125.978 121.300 -0.496 0.000 2.499 227 W HA 0.395 5.063 4.660 0.012 0.000 0.320 227 W C -0.302 176.093 176.519 -0.207 0.000 1.010 227 W CA -0.927 56.142 57.345 -0.461 0.000 1.267 227 W CB 2.063 30.920 29.460 -1.004 0.000 1.316 227 W HN 0.865 nan 8.180 nan 0.000 0.431 228 L N 5.313 126.382 121.223 -0.258 0.000 2.081 228 L HA 0.078 4.425 4.340 0.012 0.000 0.212 228 L C 0.930 177.622 176.870 -0.296 0.000 1.080 228 L CA 2.816 57.568 54.840 -0.148 0.000 0.754 228 L CB -0.726 41.301 42.059 -0.053 0.000 0.893 228 L HN 0.695 nan 8.230 nan 0.000 0.433 229 G N -1.953 106.551 108.800 -0.494 0.000 3.187 229 G HA2 -0.175 3.792 3.960 0.012 0.000 0.682 229 G HA3 -0.175 3.792 3.960 0.012 0.000 0.682 229 G C 0.114 174.804 174.900 -0.350 0.000 1.266 229 G CA -0.136 44.827 45.100 -0.230 0.000 0.902 229 G HN 0.102 nan 8.290 nan 0.000 0.589 230 N N 0.515 119.011 118.700 -0.340 0.000 2.094 230 N HA -0.127 4.620 4.740 0.012 0.000 0.191 230 N C 1.996 177.096 175.510 -0.683 0.000 1.023 230 N CA 1.693 54.305 53.050 -0.731 0.000 0.857 230 N CB -0.072 37.485 38.487 -1.549 0.000 1.013 230 N HN 0.780 nan 8.380 nan 0.000 0.426 231 E N 1.262 121.160 120.200 -0.503 0.000 2.077 231 E HA -0.092 4.265 4.350 0.012 0.000 0.193 231 E C 1.562 178.095 176.600 -0.111 0.000 0.989 231 E CA 1.395 57.735 56.400 -0.100 0.000 0.800 231 E CB 0.013 29.694 29.700 -0.032 0.000 0.746 231 E HN 0.312 nan 8.360 nan 0.000 0.452 232 K N -0.258 119.962 120.400 -0.299 0.000 2.057 232 K HA -0.011 4.316 4.320 0.012 0.000 0.206 232 K C 2.203 178.670 176.600 -0.222 0.000 1.050 232 K CA 1.380 57.426 56.287 -0.401 0.000 0.935 232 K CB -0.160 31.933 32.500 -0.678 0.000 0.715 232 K HN 0.197 nan 8.250 nan 0.000 0.439 233 I N 0.393 120.797 120.570 -0.276 0.000 2.286 233 I HA -0.281 3.896 4.170 0.012 0.000 0.248 233 I C 2.526 178.544 176.117 -0.165 0.000 1.115 233 I CA 1.314 62.431 61.300 -0.305 0.000 1.392 233 I CB -0.377 37.323 38.000 -0.500 0.000 1.065 233 I HN 0.254 nan 8.210 nan 0.000 0.418 234 H N 1.574 120.556 119.070 -0.145 0.000 2.321 234 H HA -0.118 4.445 4.556 0.012 0.000 0.300 234 H C 2.092 177.401 175.328 -0.032 0.000 1.087 234 H CA 1.762 57.786 56.048 -0.041 0.000 1.319 234 H CB -0.279 29.552 29.762 0.116 0.000 1.379 234 H HN 0.184 nan 8.280 nan 0.000 0.501 235 L N -0.338 120.708 121.223 -0.295 0.000 2.046 235 L HA -0.134 4.213 4.340 0.012 0.000 0.208 235 L C 2.536 179.317 176.870 -0.148 0.000 1.077 235 L CA 1.348 56.036 54.840 -0.252 0.000 0.747 235 L CB -0.356 41.685 42.059 -0.029 0.000 0.896 235 L HN 0.331 nan 8.230 nan 0.000 0.432 236 I N -0.440 120.068 120.570 -0.103 0.000 2.193 236 I HA -0.249 3.929 4.170 0.012 0.000 0.240 236 I C 2.754 178.666 176.117 -0.343 0.000 1.084 236 I CA 1.533 62.749 61.300 -0.139 0.000 1.365 236 I CB -0.416 37.513 38.000 -0.118 0.000 1.064 236 I HN 0.296 nan 8.210 nan 0.000 0.410 237 S N -0.189 115.293 115.700 -0.364 0.000 2.447 237 S HA -0.134 4.343 4.470 0.012 0.000 0.233 237 S C 1.762 176.316 174.600 -0.077 0.000 1.006 237 S CA 1.391 59.376 58.200 -0.358 0.000 0.957 237 S CB -0.884 62.183 63.200 -0.222 0.000 0.773 237 S HN 0.605 nan 8.310 nan 0.000 0.507 238 T N -0.566 113.928 114.554 -0.100 0.000 3.054 238 T HA 0.189 4.546 4.350 0.012 0.000 0.255 238 T C 0.568 175.276 174.700 0.014 0.000 1.035 238 T CA -0.513 61.568 62.100 -0.032 0.000 0.941 238 T CB -0.453 68.358 68.868 -0.096 0.000 1.026 238 T HN 0.696 nan 8.240 nan 0.000 0.533 239 Q N 1.759 121.586 119.800 0.044 0.000 2.274 239 Q HA 0.326 4.673 4.340 0.012 0.000 0.280 239 Q C -0.100 175.952 176.000 0.085 0.000 1.047 239 Q CA 0.208 56.047 55.803 0.060 0.000 0.907 239 Q CB 0.161 28.942 28.738 0.072 0.000 1.171 239 Q HN 0.216 nan 8.270 nan 0.000 0.381 240 S N 1.985 117.713 115.700 0.046 0.000 3.445 240 S HA -0.257 4.220 4.470 0.012 0.000 0.319 240 S C 0.746 175.366 174.600 0.034 0.000 1.209 240 S CA 0.999 59.219 58.200 0.034 0.000 0.934 240 S CB -1.922 61.293 63.200 0.025 0.000 0.999 240 S HN 1.838 nan 8.310 nan 0.000 0.582 241 A N -1.371 121.478 122.820 0.047 0.000 2.826 241 A HA -0.246 4.081 4.320 0.012 0.000 0.274 241 A C 0.383 177.989 177.584 0.036 0.000 1.443 241 A CA 1.364 53.428 52.037 0.044 0.000 0.833 241 A CB -2.173 16.844 19.000 0.027 0.000 1.023 241 A HN 0.852 nan 8.150 nan 0.000 0.600 242 I N 1.658 122.252 120.570 0.040 0.000 2.533 242 I HA 0.206 4.383 4.170 0.012 0.000 0.284 242 I C -1.469 174.607 176.117 -0.068 0.000 1.109 242 I CA -1.462 59.801 61.300 -0.062 0.000 1.412 242 I CB 0.646 38.538 38.000 -0.181 0.000 1.396 242 I HN 0.193 nan 8.210 nan 0.000 0.543 243 P HA 0.146 nan 4.420 nan 0.000 0.282 243 P C -1.415 175.856 177.300 -0.048 0.000 1.274 243 P CA 0.071 63.169 63.100 -0.003 0.000 0.770 243 P CB 0.307 32.023 31.700 0.026 0.000 0.867 244 Y N 1.578 121.953 120.300 0.125 0.000 2.420 244 Y HA 0.568 5.125 4.550 0.012 0.000 0.334 244 Y C 0.680 176.713 175.900 0.222 0.000 1.094 244 Y CA -0.735 57.472 58.100 0.178 0.000 1.126 244 Y CB 1.900 40.491 38.460 0.219 0.000 1.217 244 Y HN 0.410 nan 8.280 nan 0.000 0.462 245 A N 2.961 126.022 122.820 0.401 0.000 2.330 245 A HA 0.675 5.002 4.320 0.012 0.000 0.327 245 A C -1.664 176.111 177.584 0.318 0.000 1.155 245 A CA -0.649 51.598 52.037 0.349 0.000 0.803 245 A CB 0.854 20.079 19.000 0.374 0.000 1.208 245 A HN 0.694 nan 8.150 nan 0.000 0.477 246 L N 2.045 123.402 121.223 0.223 0.000 2.295 246 L HA 0.730 5.077 4.340 0.012 0.000 0.285 246 L C 0.099 177.050 176.870 0.135 0.000 1.035 246 L CA -0.278 54.587 54.840 0.042 0.000 0.806 246 L CB 1.211 43.089 42.059 -0.303 0.000 1.214 246 L HN 0.743 nan 8.230 nan 0.000 0.426 247 R N 4.323 124.867 120.500 0.072 0.000 2.393 247 R HA 0.682 5.029 4.340 0.012 0.000 0.315 247 R C -1.859 174.297 176.300 -0.239 0.000 0.952 247 R CA -0.659 55.383 56.100 -0.098 0.000 0.842 247 R CB 1.593 31.721 30.300 -0.288 0.000 1.163 247 R HN 0.593 nan 8.270 nan 0.000 0.450 248 V N 4.181 123.934 119.914 -0.268 0.000 2.394 248 V HA 0.290 4.417 4.120 0.012 0.000 0.282 248 V C -0.207 175.602 176.094 -0.475 0.000 1.031 248 V CA -0.401 61.658 62.300 -0.402 0.000 0.881 248 V CB 1.408 32.875 31.823 -0.593 0.000 0.982 248 V HN 0.798 nan 8.190 nan 0.000 0.451 249 E N 5.027 124.959 120.200 -0.447 0.000 2.191 249 E HA 0.630 4.988 4.350 0.012 0.000 0.263 249 E C -1.604 174.761 176.600 -0.390 0.000 0.881 249 E CA -0.564 55.580 56.400 -0.427 0.000 0.757 249 E CB 1.470 30.939 29.700 -0.384 0.000 1.147 249 E HN 0.594 nan 8.360 nan 0.000 0.414 250 L N 3.203 124.170 121.223 -0.426 0.000 2.346 250 L HA 0.564 4.911 4.340 0.012 0.000 0.274 250 L C -0.311 176.460 176.870 -0.164 0.000 1.007 250 L CA -0.794 53.871 54.840 -0.292 0.000 0.818 250 L CB 2.045 43.910 42.059 -0.324 0.000 1.284 250 L HN 0.552 nan 8.230 nan 0.000 0.424 251 E N 1.125 121.318 120.200 -0.012 0.000 2.234 251 E HA 0.243 4.600 4.350 0.012 0.000 0.266 251 E C -1.436 175.242 176.600 0.130 0.000 0.877 251 E CA -0.722 55.711 56.400 0.055 0.000 0.758 251 E CB 2.009 31.668 29.700 -0.069 0.000 1.170 251 E HN 0.475 nan 8.360 nan 0.000 0.415 252 D N 2.242 122.790 120.400 0.247 0.000 2.371 252 D HA 0.059 4.706 4.640 0.012 0.000 0.242 252 D C 0.064 176.403 176.300 0.065 0.000 1.218 252 D CA -0.034 54.096 54.000 0.215 0.000 0.945 252 D CB 0.508 41.413 40.800 0.174 0.000 1.137 252 D HN 0.540 nan 8.370 nan 0.000 0.464 253 W N 0.143 121.558 121.300 0.193 0.000 3.256 253 W HA 0.143 4.810 4.660 0.011 0.000 0.269 253 W C 1.290 177.866 176.519 0.095 0.000 1.310 253 W CA -0.238 57.176 57.345 0.114 0.000 1.673 253 W CB 0.154 29.663 29.460 0.081 0.000 1.115 253 W HN 0.232 nan 8.180 nan 0.000 0.686 254 N N -0.472 118.376 118.700 0.246 0.000 2.214 254 N HA 0.120 4.867 4.740 0.012 0.000 0.214 254 N C 1.461 177.032 175.510 0.102 0.000 1.132 254 N CA 0.899 54.041 53.050 0.152 0.000 0.856 254 N CB 0.937 39.490 38.487 0.109 0.000 1.020 254 N HN 0.197 nan 8.380 nan 0.000 0.509 255 G N 1.376 110.229 108.800 0.087 0.000 2.225 255 G HA2 -0.297 3.670 3.960 0.012 0.000 0.254 255 G HA3 -0.297 3.670 3.960 0.012 0.000 0.254 255 G C 0.269 175.214 174.900 0.075 0.000 0.988 255 G CA -0.255 44.880 45.100 0.058 0.000 0.625 255 G HN 0.299 nan 8.290 nan 0.000 0.527 256 R N 1.808 122.385 120.500 0.128 0.000 2.442 256 R HA 0.477 4.824 4.340 0.012 0.000 0.291 256 R C 0.327 176.780 176.300 0.255 0.000 1.069 256 R CA 0.861 57.078 56.100 0.195 0.000 1.022 256 R CB 0.489 30.948 30.300 0.266 0.000 0.976 256 R HN 0.384 nan 8.270 nan 0.000 0.443 257 T N -0.616 113.996 114.554 0.097 0.000 2.888 257 T HA 0.582 4.939 4.350 0.012 0.000 0.284 257 T C -0.146 174.395 174.700 -0.265 0.000 1.017 257 T CA -0.965 61.094 62.100 -0.070 0.000 1.022 257 T CB 1.822 70.624 68.868 -0.109 0.000 1.013 257 T HN 0.581 nan 8.240 nan 0.000 0.465 258 S N 0.563 115.904 115.700 -0.599 0.000 2.618 258 S HA 0.909 5.387 4.470 0.012 0.000 0.277 258 S C -0.567 173.650 174.600 -0.638 0.000 1.138 258 S CA -0.827 56.920 58.200 -0.755 0.000 0.844 258 S CB 1.793 64.097 63.200 -1.493 0.000 1.127 258 S HN 1.262 nan 8.310 nan 0.000 0.474 259 T N -2.290 111.961 114.554 -0.504 0.000 2.883 259 T HA 0.890 5.248 4.350 0.012 0.000 0.296 259 T C -0.863 173.642 174.700 -0.324 0.000 1.117 259 T CA -0.718 61.129 62.100 -0.422 0.000 1.006 259 T CB 1.421 70.094 68.868 -0.325 0.000 1.191 259 T HN 1.881 nan 8.240 nan 0.000 0.508 260 A N 1.569 124.220 122.820 -0.282 0.000 2.429 260 A HA 0.664 4.991 4.320 0.012 0.000 0.289 260 A C -1.589 175.884 177.584 -0.186 0.000 1.043 260 A CA -0.819 51.158 52.037 -0.101 0.000 0.722 260 A CB 1.183 20.249 19.000 0.110 0.000 1.243 260 A HN 0.774 nan 8.150 nan 0.000 0.415 261 D N 0.847 121.031 120.400 -0.360 0.000 2.185 261 D HA 0.587 5.234 4.640 0.012 0.000 0.247 261 D C -1.329 174.665 176.300 -0.511 0.000 1.027 261 D CA 0.475 54.306 54.000 -0.282 0.000 0.861 261 D CB 1.268 41.954 40.800 -0.190 0.000 1.202 261 D HN 0.419 nan 8.370 nan 0.000 0.453 262 Y N 0.165 120.442 120.300 -0.037 0.000 2.338 262 Y HA 0.500 5.056 4.550 0.011 0.000 0.333 262 Y C 0.297 176.159 175.900 -0.062 0.000 0.968 262 Y CA -1.105 56.955 58.100 -0.067 0.000 1.123 262 Y CB 1.775 40.176 38.460 -0.098 0.000 1.165 262 Y HN 0.383 nan 8.280 nan 0.000 0.452 263 A N 3.319 126.025 122.820 -0.189 0.000 2.354 263 A HA 0.555 4.883 4.320 0.012 0.000 0.269 263 A C 0.226 177.647 177.584 -0.272 0.000 1.109 263 A CA -0.500 51.250 52.037 -0.478 0.000 0.800 263 A CB -0.026 18.202 19.000 -1.286 0.000 1.045 263 A HN 0.966 nan 8.150 nan 0.000 0.489 264 M N 0.682 120.140 119.600 -0.236 0.000 2.298 264 M HA -0.174 4.313 4.480 0.012 0.000 0.196 264 M C -0.385 176.008 176.300 0.154 0.000 0.531 264 M CA 0.619 55.896 55.300 -0.038 0.000 0.459 264 M CB -1.780 30.762 32.600 -0.097 0.000 1.279 264 M HN 0.692 nan 8.290 nan 0.000 0.915 265 F N 1.504 121.520 119.950 0.111 0.000 2.443 265 F HA 0.574 5.108 4.527 0.011 0.000 0.353 265 F C 0.431 176.281 175.800 0.084 0.000 1.101 265 F CA 0.267 58.345 58.000 0.130 0.000 1.226 265 F CB 0.488 39.584 39.000 0.159 0.000 1.140 265 F HN 0.176 nan 8.300 nan 0.000 0.557 266 K N 4.429 124.348 120.400 -0.803 0.000 2.532 266 K HA 0.652 4.979 4.320 0.012 0.000 0.265 266 K C -1.825 174.307 176.600 -0.780 0.000 0.948 266 K CA -1.104 54.789 56.287 -0.656 0.000 0.842 266 K CB 2.704 35.061 32.500 -0.237 0.000 1.392 266 K HN 0.395 nan 8.250 nan 0.000 0.436 267 V N 1.611 121.258 119.914 -0.444 0.000 2.483 267 V HA 0.409 4.536 4.120 0.012 0.000 0.297 267 V C 0.360 176.517 176.094 0.106 0.000 1.027 267 V CA -0.725 61.469 62.300 -0.176 0.000 0.855 267 V CB 1.635 33.415 31.823 -0.072 0.000 0.995 267 V HN 0.953 nan 8.190 nan 0.000 0.424 268 G N 5.966 114.805 108.800 0.064 0.000 2.651 268 G HA2 0.477 4.444 3.960 0.012 0.000 0.260 268 G HA3 0.477 4.444 3.960 0.012 0.000 0.260 268 G C -2.451 172.272 174.900 -0.296 0.000 1.216 268 G CA -0.883 44.211 45.100 -0.010 0.000 0.913 268 G HN 0.537 nan 8.290 nan 0.000 0.535 269 P HA 0.113 nan 4.420 nan 0.000 0.274 269 P C 0.420 177.243 177.300 -0.795 0.000 1.256 269 P CA -0.232 62.349 63.100 -0.865 0.000 0.795 269 P CB 1.422 32.811 31.700 -0.518 0.000 1.038 270 E N 0.772 120.427 120.200 -0.908 0.000 2.153 270 E HA -0.196 4.161 4.350 0.012 0.000 0.194 270 E C 1.911 178.304 176.600 -0.344 0.000 0.988 270 E CA 1.383 57.260 56.400 -0.872 0.000 0.811 270 E CB -0.580 28.881 29.700 -0.398 0.000 0.746 270 E HN 0.454 nan 8.360 nan 0.000 0.466 271 A N 0.859 123.533 122.820 -0.244 0.000 1.978 271 A HA -0.200 4.127 4.320 0.012 0.000 0.220 271 A C 1.767 179.278 177.584 -0.122 0.000 1.170 271 A CA 1.839 53.793 52.037 -0.138 0.000 0.636 271 A CB -0.262 18.675 19.000 -0.104 0.000 0.810 271 A HN 0.296 nan 8.150 nan 0.000 0.448 272 D N -0.925 119.384 120.400 -0.152 0.000 2.491 272 D HA 0.143 4.791 4.640 0.012 0.000 0.228 272 D C -0.212 176.069 176.300 -0.032 0.000 1.183 272 D CA -0.100 53.849 54.000 -0.084 0.000 0.827 272 D CB -0.192 40.563 40.800 -0.075 0.000 0.989 272 D HN 0.039 nan 8.370 nan 0.000 0.494 273 K N 0.537 120.916 120.400 -0.034 0.000 3.071 273 K HA -0.268 4.059 4.320 0.012 0.000 0.262 273 K C -0.478 176.336 176.600 0.357 0.000 0.977 273 K CA 0.360 56.770 56.287 0.204 0.000 0.721 273 K CB -2.792 29.834 32.500 0.209 0.000 1.293 273 K HN 0.482 nan 8.250 nan 0.000 0.475 274 Y N -1.715 118.703 120.300 0.197 0.000 3.108 274 Y HA -0.329 4.228 4.550 0.011 0.000 0.208 274 Y C 1.111 177.206 175.900 0.324 0.000 1.245 274 Y CA 1.245 59.440 58.100 0.157 0.000 1.171 274 Y CB -1.587 36.902 38.460 0.047 0.000 1.331 274 Y HN 0.395 nan 8.280 nan 0.000 0.534 275 R N 1.107 121.778 120.500 0.285 0.000 2.640 275 R HA 0.298 4.645 4.340 0.012 0.000 0.270 275 R C -0.114 176.206 176.300 0.034 0.000 1.024 275 R CA -0.511 55.716 56.100 0.212 0.000 1.085 275 R CB 0.398 30.741 30.300 0.073 0.000 0.963 275 R HN 0.364 nan 8.270 nan 0.000 0.426 276 L N 4.194 125.298 121.223 -0.198 0.000 2.275 276 L HA 0.412 4.759 4.340 0.012 0.000 0.288 276 L C -0.931 175.725 176.870 -0.357 0.000 1.046 276 L CA 0.264 54.759 54.840 -0.575 0.000 0.805 276 L CB 1.687 42.964 42.059 -1.303 0.000 1.193 276 L HN 0.857 nan 8.230 nan 0.000 0.426 277 T N 1.954 116.321 114.554 -0.312 0.000 2.916 277 T HA 0.737 5.094 4.350 0.012 0.000 0.305 277 T C -0.920 173.739 174.700 -0.068 0.000 1.119 277 T CA -0.571 61.400 62.100 -0.216 0.000 1.008 277 T CB 1.395 70.162 68.868 -0.170 0.000 1.129 277 T HN 0.685 nan 8.240 nan 0.000 0.480 278 Y N -0.461 119.812 120.300 -0.045 0.000 2.597 278 Y HA 0.845 5.402 4.550 0.011 0.000 0.340 278 Y C 0.752 176.700 175.900 0.081 0.000 1.097 278 Y CA -1.180 56.952 58.100 0.053 0.000 1.037 278 Y CB 0.954 39.529 38.460 0.192 0.000 1.305 278 Y HN 0.744 nan 8.280 nan 0.000 0.463 279 A N 1.650 124.618 122.820 0.247 0.000 1.843 279 A HA 0.291 4.618 4.320 0.012 0.000 0.213 279 A C -0.220 177.629 177.584 0.442 0.000 1.202 279 A CA 1.944 54.117 52.037 0.227 0.000 0.607 279 A CB -0.580 18.533 19.000 0.189 0.000 0.847 279 A HN 1.101 nan 8.150 nan 0.000 0.445 280 Y N -5.163 115.397 120.300 0.433 0.000 2.624 280 Y HA 0.596 5.153 4.550 0.011 0.000 0.334 280 Y C -0.872 175.322 175.900 0.488 0.000 1.155 280 Y CA -2.449 55.929 58.100 0.462 0.000 1.046 280 Y CB 0.213 38.821 38.460 0.247 0.000 1.316 280 Y HN 0.145 nan 8.280 nan 0.000 0.457 281 F N 2.718 122.914 119.950 0.411 0.000 2.504 281 F HA 0.588 5.123 4.527 0.014 0.000 0.369 281 F C 0.691 176.556 175.800 0.109 0.000 1.082 281 F CA -0.104 57.906 58.000 0.016 0.000 1.216 281 F CB 1.450 40.482 39.000 0.055 0.000 1.108 281 F HN 0.804 nan 8.300 nan 0.000 0.554 282 A N 4.400 126.873 122.820 -0.579 0.000 2.308 282 A HA 0.594 4.921 4.320 0.012 0.000 0.217 282 A C 0.931 178.153 177.584 -0.604 0.000 1.216 282 A CA 0.524 52.354 52.037 -0.345 0.000 0.864 282 A CB -1.097 17.799 19.000 -0.173 0.000 0.902 282 A HN 1.717 nan 8.150 nan 0.000 0.499 283 G N -2.727 105.173 108.800 -1.500 0.000 2.423 283 G HA2 0.544 4.511 3.960 0.012 0.000 0.684 283 G HA3 0.544 4.511 3.960 0.012 0.000 0.684 283 G C 0.036 174.518 174.900 -0.696 0.000 1.309 283 G CA -0.243 44.260 45.100 -0.994 0.000 0.950 283 G HN 2.292 nan 8.290 nan 0.000 0.587 284 G N -0.579 108.096 108.800 -0.209 0.000 2.351 284 G HA2 0.538 4.505 3.960 0.012 0.000 0.472 284 G HA3 0.538 4.505 3.960 0.012 0.000 0.472 284 G C 0.195 175.117 174.900 0.036 0.000 1.570 284 G CA 0.612 45.656 45.100 -0.094 0.000 0.921 284 G HN 1.864 nan 8.290 nan 0.000 0.674 285 D N -0.024 120.338 120.400 -0.062 0.000 2.350 285 D HA 0.116 4.763 4.640 0.012 0.000 0.216 285 D C 2.016 178.246 176.300 -0.116 0.000 0.968 285 D CA 1.371 55.341 54.000 -0.051 0.000 0.894 285 D CB -0.114 40.643 40.800 -0.070 0.000 0.909 285 D HN 0.933 nan 8.370 nan 0.000 0.520 286 A N 0.207 122.902 122.820 -0.208 0.000 2.169 286 A HA 0.476 4.803 4.320 0.012 0.000 0.212 286 A C 1.401 179.154 177.584 0.282 0.000 1.153 286 A CA 0.767 52.666 52.037 -0.230 0.000 0.756 286 A CB -0.642 18.046 19.000 -0.519 0.000 0.813 286 A HN 0.635 nan 8.150 nan 0.000 0.471 287 G N -0.720 108.249 108.800 0.281 0.000 2.781 287 G HA2 -0.085 3.882 3.960 0.012 0.000 0.683 287 G HA3 -0.085 3.882 3.960 0.012 0.000 0.683 287 G C -0.725 174.205 174.900 0.051 0.000 1.390 287 G CA -0.066 45.157 45.100 0.204 0.000 0.850 287 G HN 0.343 nan 8.290 nan 0.000 0.557 288 D N 0.813 120.932 120.400 -0.469 0.000 2.522 288 D HA 0.591 5.239 4.640 0.012 0.000 0.218 288 D C 1.322 177.505 176.300 -0.195 0.000 1.149 288 D CA 0.671 54.298 54.000 -0.622 0.000 0.981 288 D CB 0.375 40.518 40.800 -1.094 0.000 1.041 288 D HN 0.881 nan 8.370 nan 0.000 0.518 289 A N 3.144 125.760 122.820 -0.341 0.000 2.067 289 A HA -0.065 4.262 4.320 0.012 0.000 0.217 289 A C 1.560 179.106 177.584 -0.063 0.000 1.156 289 A CA 0.404 52.103 52.037 -0.564 0.000 0.683 289 A CB -0.438 17.575 19.000 -1.645 0.000 0.808 289 A HN 0.469 nan 8.150 nan 0.000 0.455 290 F N 0.373 120.315 119.950 -0.013 0.000 2.365 290 F HA -0.065 4.469 4.527 0.011 0.000 0.300 290 F C 1.746 177.723 175.800 0.294 0.000 1.090 290 F CA 1.021 59.161 58.000 0.232 0.000 1.408 290 F CB -0.750 38.309 39.000 0.099 0.000 1.060 290 F HN 0.337 nan 8.300 nan 0.000 0.534 291 D N -0.511 120.124 120.400 0.391 0.000 2.363 291 D HA 0.235 4.883 4.640 0.012 0.000 0.220 291 D C 0.970 177.365 176.300 0.158 0.000 0.994 291 D CA 1.081 55.239 54.000 0.263 0.000 0.890 291 D CB 0.075 40.981 40.800 0.177 0.000 0.906 291 D HN 0.299 nan 8.370 nan 0.000 0.530 292 G N -0.926 107.978 108.800 0.172 0.000 2.662 292 G HA2 -0.011 3.956 3.960 0.012 0.000 0.686 292 G HA3 -0.011 3.956 3.960 0.012 0.000 0.686 292 G C -1.074 173.902 174.900 0.127 0.000 1.271 292 G CA -0.518 44.657 45.100 0.124 0.000 0.816 292 G HN 0.182 nan 8.290 nan 0.000 0.608 293 F N 0.468 120.327 119.950 -0.151 0.000 2.608 293 F HA 0.593 5.129 4.527 0.015 0.000 0.309 293 F C -0.762 174.803 175.800 -0.391 0.000 1.103 293 F CA -0.776 57.007 58.000 -0.361 0.000 0.954 293 F CB 2.359 40.954 39.000 -0.676 0.000 1.267 293 F HN 0.630 nan 8.300 nan 0.000 0.444 294 D N 4.214 124.055 120.400 -0.931 0.000 2.441 294 D HA 0.201 4.848 4.640 0.012 0.000 0.221 294 D C 0.390 176.379 176.300 -0.518 0.000 1.156 294 D CA 0.134 53.813 54.000 -0.535 0.000 0.896 294 D CB 0.100 40.642 40.800 -0.430 0.000 1.028 294 D HN 0.355 nan 8.370 nan 0.000 0.509 295 F N 2.090 122.074 119.950 0.057 0.000 2.367 295 F HA 0.178 4.709 4.527 0.006 0.000 0.298 295 F C 2.430 178.289 175.800 0.097 0.000 1.094 295 F CA 1.006 59.123 58.000 0.194 0.000 1.409 295 F CB 0.082 39.208 39.000 0.210 0.000 1.064 295 F HN 0.630 nan 8.300 nan 0.000 0.528 296 G N -0.552 108.366 108.800 0.198 0.000 2.179 296 G HA2 -0.253 3.714 3.960 0.012 0.000 0.220 296 G HA3 -0.253 3.714 3.960 0.012 0.000 0.220 296 G C 0.882 175.869 174.900 0.144 0.000 0.990 296 G CA 0.421 45.598 45.100 0.128 0.000 0.646 296 G HN 0.280 nan 8.290 nan 0.000 0.517 297 D N 0.299 120.814 120.400 0.191 0.000 2.103 297 D HA 0.158 4.806 4.640 0.012 0.000 0.199 297 D C 0.839 177.222 176.300 0.138 0.000 0.978 297 D CA 1.598 55.691 54.000 0.154 0.000 0.829 297 D CB 0.266 41.157 40.800 0.151 0.000 0.981 297 D HN 0.601 nan 8.370 nan 0.000 0.464 298 D N -2.232 118.266 120.400 0.163 0.000 2.645 298 D HA 0.221 4.868 4.640 0.012 0.000 0.228 298 D C -2.128 174.233 176.300 0.101 0.000 1.148 298 D CA -1.815 52.280 54.000 0.159 0.000 0.860 298 D CB 2.660 43.626 40.800 0.276 0.000 1.548 298 D HN -0.351 nan 8.370 nan 0.000 0.460 299 P HA -0.033 nan 4.420 nan 0.000 0.219 299 P C 0.321 177.574 177.300 -0.079 0.000 1.146 299 P CA 0.789 63.881 63.100 -0.012 0.000 0.808 299 P CB 0.272 31.961 31.700 -0.019 0.000 0.779 300 S N -0.766 114.844 115.700 -0.150 0.000 2.660 300 S HA 0.015 4.492 4.470 0.012 0.000 0.227 300 S C 1.048 175.392 174.600 -0.426 0.000 0.948 300 S CA -0.004 57.943 58.200 -0.422 0.000 0.948 300 S CB -0.733 61.941 63.200 -0.877 0.000 0.779 300 S HN 0.150 nan 8.310 nan 0.000 0.487 301 D N 2.744 123.107 120.400 -0.062 0.000 2.154 301 D HA -0.190 4.457 4.640 0.012 0.000 0.190 301 D C 1.831 178.183 176.300 0.087 0.000 1.003 301 D CA 1.336 55.417 54.000 0.135 0.000 0.849 301 D CB -0.084 40.817 40.800 0.168 0.000 0.942 301 D HN 0.356 nan 8.370 nan 0.000 0.446 302 K N -0.581 119.810 120.400 -0.015 0.000 2.063 302 K HA -0.155 4.172 4.320 0.012 0.000 0.208 302 K C 2.101 178.715 176.600 0.024 0.000 1.048 302 K CA 0.841 57.123 56.287 -0.008 0.000 0.928 302 K CB -0.376 32.096 32.500 -0.047 0.000 0.713 302 K HN 0.082 nan 8.250 nan 0.000 0.442 303 F N -0.172 119.669 119.950 -0.181 0.000 2.234 303 F HA -0.093 4.441 4.527 0.012 0.000 0.299 303 F C 1.227 177.012 175.800 -0.025 0.000 1.087 303 F CA 1.090 58.986 58.000 -0.173 0.000 1.340 303 F CB 0.044 38.846 39.000 -0.329 0.000 1.031 303 F HN -0.017 nan 8.300 nan 0.000 0.500 304 F N 0.037 120.051 119.950 0.105 0.000 2.615 304 F HA 0.019 4.551 4.527 0.008 0.000 0.297 304 F C 2.460 178.215 175.800 -0.075 0.000 1.124 304 F CA 1.187 59.195 58.000 0.012 0.000 1.451 304 F CB -1.475 37.569 39.000 0.074 0.000 1.103 304 F HN 0.051 nan 8.300 nan 0.000 0.569 305 T N -3.598 111.039 114.554 0.139 0.000 3.054 305 T HA 0.152 4.509 4.350 0.012 0.000 0.255 305 T C 0.829 175.471 174.700 -0.097 0.000 1.035 305 T CA 0.120 62.262 62.100 0.070 0.000 0.941 305 T CB -0.598 68.440 68.868 0.284 0.000 1.026 305 T HN 0.083 nan 8.240 nan 0.000 0.533 306 S N 0.955 116.584 115.700 -0.118 0.000 2.593 306 S HA 0.229 4.706 4.470 0.012 0.000 0.269 306 S C 0.400 174.829 174.600 -0.285 0.000 1.334 306 S CA -0.576 57.570 58.200 -0.090 0.000 1.015 306 S CB 0.395 63.556 63.200 -0.065 0.000 0.912 306 S HN 0.412 nan 8.310 nan 0.000 0.541 307 H N -0.359 118.737 119.070 0.045 0.000 3.058 307 H HA 0.276 4.840 4.556 0.012 0.000 0.258 307 H C 0.111 175.325 175.328 -0.190 0.000 1.015 307 H CA -0.294 55.701 56.048 -0.089 0.000 1.210 307 H CB -0.048 29.541 29.762 -0.288 0.000 1.481 307 H HN 0.549 nan 8.280 nan 0.000 0.492 308 N N 0.995 119.665 118.700 -0.050 0.000 2.447 308 N HA 0.008 4.755 4.740 0.012 0.000 0.263 308 N C 1.281 176.671 175.510 -0.199 0.000 1.226 308 N CA 1.493 54.397 53.050 -0.244 0.000 0.906 308 N CB 0.477 38.674 38.487 -0.484 0.000 1.060 308 N HN 0.614 nan 8.380 nan 0.000 0.468 309 G N 2.556 111.237 108.800 -0.198 0.000 2.176 309 G HA2 -0.234 3.733 3.960 0.012 0.000 0.253 309 G HA3 -0.234 3.733 3.960 0.012 0.000 0.253 309 G C 0.137 175.002 174.900 -0.058 0.000 0.979 309 G CA 0.050 45.075 45.100 -0.124 0.000 0.641 309 G HN 0.501 nan 8.290 nan 0.000 0.530 310 M N 0.977 120.555 119.600 -0.036 0.000 2.235 310 M HA 0.359 4.846 4.480 0.012 0.000 0.351 310 M C 0.910 177.341 176.300 0.219 0.000 1.178 310 M CA -0.017 55.327 55.300 0.073 0.000 1.143 310 M CB 0.745 33.411 32.600 0.111 0.000 1.530 310 M HN 0.324 nan 8.290 nan 0.000 0.461 311 Q N 0.613 120.546 119.800 0.223 0.000 2.318 311 Q HA 0.385 4.732 4.340 0.012 0.000 0.222 311 Q C -0.977 175.270 176.000 0.412 0.000 1.003 311 Q CA -0.426 55.569 55.803 0.321 0.000 0.936 311 Q CB 1.075 29.929 28.738 0.193 0.000 1.204 311 Q HN 0.497 nan 8.270 nan 0.000 0.524 312 F N 0.242 120.366 119.950 0.291 0.000 2.375 312 F HA 0.247 4.782 4.527 0.013 0.000 0.333 312 F C -0.317 175.597 175.800 0.190 0.000 1.104 312 F CA 0.229 58.251 58.000 0.038 0.000 1.149 312 F CB 1.136 40.108 39.000 -0.047 0.000 1.190 312 F HN 0.268 nan 8.300 nan 0.000 0.533 313 S N 1.949 117.444 115.700 -0.342 0.000 2.541 313 S HA 0.650 5.127 4.470 0.012 0.000 0.280 313 S C -0.713 173.736 174.600 -0.252 0.000 1.112 313 S CA -0.728 57.401 58.200 -0.117 0.000 0.925 313 S CB 1.857 64.993 63.200 -0.107 0.000 1.067 313 S HN 0.778 nan 8.310 nan 0.000 0.479 314 T N -0.761 113.796 114.554 0.006 0.000 2.907 314 T HA 0.490 4.847 4.350 0.012 0.000 0.290 314 T C 1.260 175.949 174.700 -0.018 0.000 1.066 314 T CA -1.050 61.040 62.100 -0.018 0.000 1.012 314 T CB 0.836 69.756 68.868 0.085 0.000 1.184 314 T HN 0.831 nan 8.240 nan 0.000 0.522 315 W N 1.674 123.009 121.300 0.057 0.000 2.350 315 W HA -0.088 4.578 4.660 0.011 0.000 0.289 315 W C 0.325 176.864 176.519 0.034 0.000 1.215 315 W CA 1.698 59.064 57.345 0.036 0.000 1.236 315 W CB -0.876 28.606 29.460 0.037 0.000 1.130 315 W HN 0.753 nan 8.180 nan 0.000 0.541 316 D N -0.497 119.452 120.400 -0.751 0.000 2.342 316 D HA 0.004 4.651 4.640 0.012 0.000 0.221 316 D C -0.137 175.956 176.300 -0.344 0.000 1.101 316 D CA -0.023 53.586 54.000 -0.651 0.000 0.837 316 D CB -0.897 39.187 40.800 -1.193 0.000 0.938 316 D HN 0.057 nan 8.370 nan 0.000 0.508 317 N N 1.091 119.644 118.700 -0.246 0.000 2.839 317 N HA 0.007 4.754 4.740 0.012 0.000 0.230 317 N C -1.840 173.559 175.510 -0.184 0.000 1.388 317 N CA -0.240 52.631 53.050 -0.299 0.000 0.747 317 N CB 0.940 39.103 38.487 -0.540 0.000 1.411 317 N HN -0.054 nan 8.380 nan 0.000 0.556 318 D N 1.204 121.525 120.400 -0.131 0.000 2.317 318 D HA 0.268 4.915 4.640 0.012 0.000 0.252 318 D C -0.060 176.192 176.300 -0.080 0.000 1.174 318 D CA 0.219 54.176 54.000 -0.072 0.000 0.866 318 D CB 0.549 41.322 40.800 -0.045 0.000 1.127 318 D HN 0.325 nan 8.370 nan 0.000 0.467 319 N N 3.069 121.743 118.700 -0.043 0.000 2.307 319 N HA 0.045 4.792 4.740 0.012 0.000 0.248 319 N C -0.607 174.911 175.510 0.014 0.000 1.322 319 N CA -0.338 52.698 53.050 -0.023 0.000 0.861 319 N CB 0.653 39.137 38.487 -0.005 0.000 1.303 319 N HN 0.517 nan 8.380 nan 0.000 0.498 320 D N -0.047 120.363 120.400 0.018 0.000 2.478 320 D HA 0.167 4.814 4.640 0.012 0.000 0.274 320 D C 0.742 177.069 176.300 0.046 0.000 1.234 320 D CA -0.131 53.892 54.000 0.039 0.000 1.069 320 D CB 0.998 41.830 40.800 0.054 0.000 1.113 320 D HN -0.285 nan 8.370 nan 0.000 0.571 321 K N -0.947 119.488 120.400 0.059 0.000 2.437 321 K HA 0.151 4.478 4.320 0.012 0.000 0.205 321 K C -0.543 176.126 176.600 0.114 0.000 1.026 321 K CA -0.481 55.848 56.287 0.070 0.000 1.153 321 K CB -0.145 32.393 32.500 0.063 0.000 0.863 321 K HN 0.318 nan 8.250 nan 0.000 0.502 322 F N 1.521 121.417 119.950 -0.089 0.000 2.425 322 F HA 0.190 4.724 4.527 0.011 0.000 0.331 322 F C 1.128 176.877 175.800 -0.085 0.000 1.085 322 F CA -1.216 56.712 58.000 -0.121 0.000 1.028 322 F CB 1.596 40.514 39.000 -0.138 0.000 1.177 322 F HN -0.095 nan 8.300 nan 0.000 0.487 323 E N 2.233 122.108 120.200 -0.542 0.000 2.150 323 E HA 0.081 4.438 4.350 0.012 0.000 0.193 323 E C 1.275 177.397 176.600 -0.797 0.000 0.985 323 E CA 1.121 57.188 56.400 -0.555 0.000 0.814 323 E CB -0.205 29.248 29.700 -0.411 0.000 0.752 323 E HN 0.755 nan 8.360 nan 0.000 0.466 324 G N 0.055 107.815 108.800 -1.733 0.000 2.574 324 G HA2 0.137 4.104 3.960 0.012 0.000 0.248 324 G HA3 0.137 4.104 3.960 0.012 0.000 0.248 324 G C -0.444 174.221 174.900 -0.391 0.000 1.422 324 G CA -0.495 44.000 45.100 -1.008 0.000 1.051 324 G HN 0.049 nan 8.290 nan 0.000 0.560 325 N N -0.827 117.842 118.700 -0.051 0.000 2.569 325 N HA 0.163 4.910 4.740 0.012 0.000 0.254 325 N C 1.020 176.615 175.510 0.142 0.000 1.004 325 N CA -0.597 52.493 53.050 0.067 0.000 0.904 325 N CB 0.954 39.468 38.487 0.045 0.000 1.165 325 N HN 0.253 nan 8.380 nan 0.000 0.513 326 c N 2.058 120.767 118.600 0.181 0.000 2.413 326 c HA -0.120 4.457 4.570 0.012 0.000 0.276 326 c C 2.626 176.712 174.090 -0.007 0.000 1.236 326 c CA 1.436 57.785 56.329 0.034 0.000 1.735 326 c CB -1.201 41.290 42.510 -0.032 0.000 2.031 326 c HN 0.843 nan 8.230 nan 0.000 0.474 327 A N -0.114 122.721 122.820 0.023 0.000 1.933 327 A HA -0.245 4.082 4.320 0.012 0.000 0.218 327 A C 2.103 179.759 177.584 0.120 0.000 1.175 327 A CA 2.038 54.104 52.037 0.047 0.000 0.628 327 A CB -0.636 18.382 19.000 0.030 0.000 0.814 327 A HN 0.750 nan 8.150 nan 0.000 0.444 328 E N -0.118 120.164 120.200 0.136 0.000 2.072 328 E HA -0.252 4.105 4.350 0.012 0.000 0.190 328 E C 2.263 178.883 176.600 0.033 0.000 0.982 328 E CA 1.190 57.674 56.400 0.141 0.000 0.803 328 E CB -0.198 29.595 29.700 0.155 0.000 0.755 328 E HN 0.876 nan 8.360 nan 0.000 0.453 329 Q N 0.020 119.791 119.800 -0.048 0.000 2.167 329 Q HA -0.162 4.186 4.340 0.012 0.000 0.202 329 Q C 1.074 176.939 176.000 -0.226 0.000 0.970 329 Q CA 1.754 57.415 55.803 -0.237 0.000 0.855 329 Q CB 0.055 28.479 28.738 -0.523 0.000 0.911 329 Q HN 0.137 nan 8.270 nan 0.000 0.438 330 D N 0.449 120.795 120.400 -0.091 0.000 2.216 330 D HA 0.128 4.775 4.640 0.012 0.000 0.208 330 D C 0.448 176.812 176.300 0.106 0.000 0.960 330 D CA 1.433 55.456 54.000 0.038 0.000 0.861 330 D CB 0.343 41.193 40.800 0.084 0.000 0.985 330 D HN 0.491 nan 8.370 nan 0.000 0.493 331 G N 0.426 109.288 108.800 0.104 0.000 2.520 331 G HA2 -0.043 3.924 3.960 0.012 0.000 0.264 331 G HA3 -0.043 3.924 3.960 0.012 0.000 0.264 331 G C 0.100 175.114 174.900 0.190 0.000 1.140 331 G CA 0.422 45.597 45.100 0.125 0.000 1.012 331 G HN 0.609 nan 8.290 nan 0.000 0.511 332 S N -1.740 114.093 115.700 0.222 0.000 2.703 332 S HA 0.900 5.377 4.470 0.012 0.000 0.273 332 S C -0.132 174.526 174.600 0.097 0.000 1.178 332 S CA 0.032 58.389 58.200 0.262 0.000 0.838 332 S CB 1.494 64.873 63.200 0.298 0.000 1.178 332 S HN 1.907 nan 8.310 nan 0.000 0.494 333 G N -0.029 108.684 108.800 -0.145 0.000 2.544 333 G HA2 0.635 4.602 3.960 0.012 0.000 0.313 333 G HA3 0.635 4.602 3.960 0.012 0.000 0.313 333 G C -1.431 172.988 174.900 -0.801 0.000 1.316 333 G CA -0.642 43.911 45.100 -0.912 0.000 0.944 333 G HN 0.715 nan 8.290 nan 0.000 0.489 334 W N 2.709 123.109 121.300 -1.500 0.000 2.926 334 W HA 0.294 4.960 4.660 0.011 0.000 0.361 334 W C -1.320 174.569 176.519 -1.049 0.000 1.195 334 W CA -1.218 55.457 57.345 -1.118 0.000 1.177 334 W CB 1.142 30.465 29.460 -0.228 0.000 1.453 334 W HN 0.440 nan 8.180 nan 0.000 0.571 335 W N 5.030 125.928 121.300 -0.670 0.000 1.836 335 W HA 0.212 4.878 4.660 0.011 0.000 0.449 335 W C -0.025 176.522 176.519 0.048 0.000 0.787 335 W CA -0.182 56.988 57.345 -0.291 0.000 1.729 335 W CB -0.237 29.027 29.460 -0.327 0.000 1.802 335 W HN -0.126 nan 8.180 nan 0.000 0.257 336 M N 1.640 121.341 119.600 0.168 0.000 2.235 336 M HA 0.060 4.547 4.480 0.012 0.000 0.351 336 M C 0.848 177.195 176.300 0.079 0.000 1.178 336 M CA 0.247 55.657 55.300 0.184 0.000 1.143 336 M CB 0.936 33.575 32.600 0.064 0.000 1.530 336 M HN 0.246 nan 8.290 nan 0.000 0.461 337 N N 2.296 120.995 118.700 -0.002 0.000 1.828 337 N HA 0.180 4.927 4.740 0.012 0.000 0.179 337 N C -0.318 175.152 175.510 -0.066 0.000 1.289 337 N CA 0.079 53.092 53.050 -0.062 0.000 1.010 337 N CB 0.490 38.884 38.487 -0.155 0.000 1.248 337 N HN 0.585 nan 8.380 nan 0.000 0.352 338 K N 0.609 120.941 120.400 -0.113 0.000 3.127 338 K HA 0.382 4.709 4.320 0.012 0.000 0.236 338 K C -0.571 175.790 176.600 -0.397 0.000 1.271 338 K CA -0.233 55.895 56.287 -0.264 0.000 1.224 338 K CB -0.650 31.591 32.500 -0.431 0.000 1.482 338 K HN 0.563 nan 8.250 nan 0.000 0.435 339 c N -1.011 117.390 118.600 -0.333 0.000 5.693 339 c HA -0.221 4.356 4.570 0.012 0.000 0.317 339 c C -0.688 173.248 174.090 -0.257 0.000 2.354 339 c CA 0.588 56.650 56.329 -0.446 0.000 2.129 339 c CB -1.662 40.362 42.510 -0.809 0.000 3.234 339 c HN 0.966 nan 8.230 nan 0.000 0.379 340 H N -1.071 118.022 119.070 0.038 0.000 3.005 340 H HA 0.695 5.259 4.556 0.012 0.000 0.311 340 H C -0.375 175.174 175.328 0.369 0.000 1.366 340 H CA 0.082 56.284 56.048 0.258 0.000 1.210 340 H CB 0.742 30.678 29.762 0.290 0.000 1.894 340 H HN 1.196 nan 8.280 nan 0.000 0.520 341 A N 0.879 124.137 122.820 0.731 0.000 2.141 341 A HA 0.615 4.942 4.320 0.012 0.000 0.201 341 A C 0.902 178.626 177.584 0.233 0.000 1.344 341 A CA 0.538 52.882 52.037 0.511 0.000 0.971 341 A CB 0.120 19.310 19.000 0.316 0.000 1.035 341 A HN 1.118 nan 8.150 nan 0.000 0.480 342 G N -0.434 108.569 108.800 0.339 0.000 2.702 342 G HA2 0.525 4.492 3.960 0.012 0.000 0.295 342 G HA3 0.525 4.492 3.960 0.012 0.000 0.295 342 G C -1.298 173.806 174.900 0.341 0.000 1.446 342 G CA -0.119 45.022 45.100 0.067 0.000 0.983 342 G HN 0.342 nan 8.290 nan 0.000 0.520 343 H N 4.024 123.028 119.070 -0.110 0.000 3.177 343 H HA 0.203 4.766 4.556 0.012 0.000 0.314 343 H C -0.115 174.778 175.328 -0.724 0.000 1.059 343 H CA -0.657 54.902 56.048 -0.814 0.000 1.515 343 H CB 1.282 30.541 29.762 -0.839 0.000 1.672 343 H HN 0.368 nan 8.280 nan 0.000 0.514 344 L N 2.984 123.552 121.223 -1.092 0.000 2.592 344 L HA 0.103 4.450 4.340 0.012 0.000 0.227 344 L C 0.700 177.175 176.870 -0.659 0.000 1.127 344 L CA 0.138 54.624 54.840 -0.590 0.000 0.884 344 L CB -0.072 41.909 42.059 -0.131 0.000 1.065 344 L HN 0.426 nan 8.230 nan 0.000 0.457 345 N N 0.706 118.844 118.700 -0.937 0.000 2.279 345 N HA 0.127 4.874 4.740 0.012 0.000 0.226 345 N C 0.770 175.961 175.510 -0.531 0.000 1.126 345 N CA 0.057 52.790 53.050 -0.528 0.000 0.846 345 N CB 0.564 39.060 38.487 0.015 0.000 1.050 345 N HN 0.183 nan 8.380 nan 0.000 0.502 346 G N -0.574 107.733 108.800 -0.822 0.000 2.553 346 G HA2 0.295 4.263 3.960 0.012 0.000 0.278 346 G HA3 0.295 4.263 3.960 0.012 0.000 0.278 346 G C -0.163 174.611 174.900 -0.209 0.000 1.349 346 G CA -0.369 44.453 45.100 -0.463 0.000 1.037 346 G HN 0.011 nan 8.290 nan 0.000 0.508 347 V N -0.044 119.788 119.914 -0.136 0.000 2.637 347 V HA 0.053 4.180 4.120 0.012 0.000 0.296 347 V C -0.348 175.578 176.094 -0.280 0.000 1.046 347 V CA -0.193 61.981 62.300 -0.210 0.000 1.066 347 V CB 0.932 32.554 31.823 -0.336 0.000 0.968 347 V HN 0.489 nan 8.190 nan 0.000 0.483 348 Y N 5.967 126.081 120.300 -0.310 0.000 2.613 348 Y HA 0.297 4.855 4.550 0.013 0.000 0.354 348 Y C -0.258 175.478 175.900 -0.273 0.000 1.063 348 Y CA -0.298 57.684 58.100 -0.196 0.000 1.384 348 Y CB -0.193 38.211 38.460 -0.093 0.000 1.199 348 Y HN 0.561 nan 8.280 nan 0.000 0.517 349 Y N 3.989 124.110 120.300 -0.299 0.000 2.365 349 Y HA 0.148 4.706 4.550 0.013 0.000 0.340 349 Y C 0.574 176.272 175.900 -0.336 0.000 1.016 349 Y CA -0.355 57.575 58.100 -0.283 0.000 1.196 349 Y CB 0.606 38.820 38.460 -0.410 0.000 1.167 349 Y HN 0.466 nan 8.280 nan 0.000 0.509 350 Q N 1.932 121.667 119.800 -0.108 0.000 2.332 350 Q HA 0.315 4.662 4.340 0.012 0.000 0.263 350 Q C 0.988 176.537 176.000 -0.752 0.000 0.979 350 Q CA 1.023 56.653 55.803 -0.288 0.000 0.885 350 Q CB 0.467 29.177 28.738 -0.047 0.000 1.218 350 Q HN 1.076 nan 8.270 nan 0.000 0.405 351 G N 2.368 110.115 108.800 -1.755 0.000 2.241 351 G HA2 -0.318 3.649 3.960 0.012 0.000 0.244 351 G HA3 -0.318 3.649 3.960 0.012 0.000 0.244 351 G C 0.736 174.671 174.900 -1.609 0.000 0.998 351 G CA 0.321 44.553 45.100 -1.447 0.000 0.621 351 G HN 1.619 nan 8.290 nan 0.000 0.519 352 G N -1.175 106.643 108.800 -1.637 0.000 4.526 352 G HA2 -0.153 3.814 3.960 0.012 0.000 0.217 352 G HA3 -0.153 3.814 3.960 0.012 0.000 0.217 352 G C 0.655 175.151 174.900 -0.673 0.000 1.428 352 G CA 0.914 45.294 45.100 -1.200 0.000 0.928 352 G HN 1.784 nan 8.290 nan 0.000 0.639 353 T N 2.568 116.863 114.554 -0.432 0.000 2.902 353 T HA 0.523 4.880 4.350 0.012 0.000 0.301 353 T C -0.122 174.561 174.700 -0.027 0.000 1.012 353 T CA 1.250 63.288 62.100 -0.104 0.000 1.151 353 T CB 0.456 69.297 68.868 -0.045 0.000 0.946 353 T HN 1.201 nan 8.240 nan 0.000 0.542 354 Y N 0.107 120.294 120.300 -0.188 0.000 2.728 354 Y HA 0.786 5.344 4.550 0.014 0.000 0.330 354 Y C -0.405 175.377 175.900 -0.196 0.000 1.234 354 Y CA -1.557 56.380 58.100 -0.272 0.000 1.070 354 Y CB 0.856 38.918 38.460 -0.664 0.000 1.300 354 Y HN 0.671 nan 8.280 nan 0.000 0.467 355 S N -0.421 115.022 115.700 -0.427 0.000 2.776 355 S HA 0.370 4.848 4.470 0.012 0.000 0.292 355 S C 0.141 174.210 174.600 -0.886 0.000 1.187 355 S CA -0.728 56.934 58.200 -0.898 0.000 0.834 355 S CB 1.919 64.740 63.200 -0.632 0.000 1.199 355 S HN 0.905 nan 8.310 nan 0.000 0.514 356 K N -0.128 119.557 120.400 -1.191 0.000 2.209 356 K HA -0.002 4.325 4.320 0.012 0.000 0.204 356 K C 1.887 178.319 176.600 -0.279 0.000 1.048 356 K CA 1.231 57.141 56.287 -0.628 0.000 0.940 356 K CB -0.673 31.515 32.500 -0.519 0.000 0.729 356 K HN 0.680 nan 8.250 nan 0.000 0.451 357 A N 0.113 122.763 122.820 -0.283 0.000 2.067 357 A HA -0.030 4.297 4.320 0.012 0.000 0.217 357 A C 1.966 179.504 177.584 -0.077 0.000 1.156 357 A CA 1.163 53.105 52.037 -0.157 0.000 0.683 357 A CB -0.155 18.750 19.000 -0.158 0.000 0.808 357 A HN 0.260 nan 8.150 nan 0.000 0.455 358 S N -0.643 115.027 115.700 -0.050 0.000 2.383 358 S HA -0.065 4.412 4.470 0.012 0.000 0.229 358 S C 1.284 175.954 174.600 0.117 0.000 1.030 358 S CA 1.447 59.686 58.200 0.064 0.000 1.002 358 S CB -0.335 62.947 63.200 0.136 0.000 0.829 358 S HN 0.726 nan 8.310 nan 0.000 0.467 359 T N 0.566 115.187 114.554 0.111 0.000 2.888 359 T HA 0.384 4.741 4.350 0.012 0.000 0.284 359 T C -2.327 172.375 174.700 0.003 0.000 1.017 359 T CA -2.204 59.960 62.100 0.106 0.000 1.022 359 T CB 1.409 70.392 68.868 0.191 0.000 1.013 359 T HN -0.189 nan 8.240 nan 0.000 0.465 360 P HA -0.031 nan 4.420 nan 0.000 0.215 360 P C 1.206 178.433 177.300 -0.121 0.000 1.153 360 P CA 1.084 64.154 63.100 -0.049 0.000 0.853 360 P CB 0.189 31.875 31.700 -0.023 0.000 0.788 361 N N -1.962 116.594 118.700 -0.239 0.000 2.353 361 N HA 0.032 4.779 4.740 0.012 0.000 0.185 361 N C 0.877 176.101 175.510 -0.476 0.000 1.098 361 N CA 0.978 53.753 53.050 -0.458 0.000 0.872 361 N CB 0.120 38.078 38.487 -0.883 0.000 0.970 361 N HN 0.087 nan 8.380 nan 0.000 0.467 362 G N 1.185 109.826 108.800 -0.266 0.000 2.198 362 G HA2 -0.271 3.696 3.960 0.012 0.000 0.257 362 G HA3 -0.271 3.696 3.960 0.012 0.000 0.257 362 G C -0.523 174.458 174.900 0.136 0.000 1.042 362 G CA -0.086 44.979 45.100 -0.059 0.000 0.791 362 G HN 0.263 nan 8.290 nan 0.000 0.502 363 Y N 0.875 121.331 120.300 0.260 0.000 2.346 363 Y HA 0.367 4.923 4.550 0.010 0.000 0.330 363 Y C 1.052 177.142 175.900 0.318 0.000 1.178 363 Y CA -1.107 57.134 58.100 0.236 0.000 1.331 363 Y CB 0.708 39.273 38.460 0.175 0.000 1.253 363 Y HN 0.331 nan 8.280 nan 0.000 0.529 364 D N 1.163 121.719 120.400 0.261 0.000 2.741 364 D HA -0.006 4.641 4.640 0.012 0.000 0.233 364 D C 0.021 176.427 176.300 0.176 0.000 1.160 364 D CA -0.448 53.514 54.000 -0.062 0.000 1.003 364 D CB -0.783 39.565 40.800 -0.753 0.000 1.064 364 D HN 0.554 nan 8.370 nan 0.000 0.503 365 N N 0.099 118.994 118.700 0.325 0.000 2.295 365 N HA 0.102 4.849 4.740 0.012 0.000 0.221 365 N C 0.661 176.260 175.510 0.149 0.000 1.129 365 N CA -0.581 52.617 53.050 0.246 0.000 0.836 365 N CB 0.227 38.881 38.487 0.279 0.000 1.040 365 N HN 0.252 nan 8.380 nan 0.000 0.494 366 G N 0.221 109.067 108.800 0.075 0.000 2.508 366 G HA2 0.470 4.437 3.960 0.012 0.000 0.278 366 G HA3 0.470 4.437 3.960 0.012 0.000 0.278 366 G C -0.214 174.605 174.900 -0.135 0.000 1.389 366 G CA -0.817 44.249 45.100 -0.056 0.000 1.050 366 G HN 0.275 nan 8.290 nan 0.000 0.522 367 I N 1.446 121.929 120.570 -0.144 0.000 2.256 367 I HA 0.239 4.416 4.170 0.012 0.000 0.294 367 I C 0.189 176.290 176.117 -0.027 0.000 1.127 367 I CA 0.103 61.287 61.300 -0.194 0.000 1.247 367 I CB -0.214 37.681 38.000 -0.175 0.000 1.460 367 I HN 0.294 nan 8.210 nan 0.000 0.511 368 I N 2.385 122.942 120.570 -0.021 0.000 2.750 368 I HA 0.587 4.764 4.170 0.012 0.000 0.308 368 I C -1.143 175.133 176.117 0.265 0.000 1.016 368 I CA -0.614 60.761 61.300 0.124 0.000 1.098 368 I CB 2.785 40.816 38.000 0.053 0.000 1.279 368 I HN 0.603 nan 8.210 nan 0.000 0.454 369 W N 4.942 126.293 121.300 0.085 0.000 2.362 369 W HA 0.434 5.104 4.660 0.015 0.000 0.286 369 W C 0.275 176.825 176.519 0.052 0.000 1.036 369 W CA -0.405 56.997 57.345 0.095 0.000 1.236 369 W CB 1.992 31.531 29.460 0.132 0.000 1.142 369 W HN 0.926 nan 8.180 nan 0.000 0.317 370 A N 1.738 124.436 122.820 -0.205 0.000 2.042 370 A HA -0.294 4.033 4.320 0.012 0.000 0.222 370 A C 1.898 179.136 177.584 -0.577 0.000 1.167 370 A CA 2.925 54.681 52.037 -0.468 0.000 0.649 370 A CB -0.693 17.820 19.000 -0.812 0.000 0.809 370 A HN 0.560 nan 8.150 nan 0.000 0.457 371 T N -6.246 108.108 114.554 -0.335 0.000 3.118 371 T HA -0.048 4.309 4.350 0.012 0.000 0.260 371 T C 1.261 176.103 174.700 0.235 0.000 1.139 371 T CA 1.030 63.105 62.100 -0.042 0.000 1.085 371 T CB -0.142 68.737 68.868 0.018 0.000 0.934 371 T HN 0.641 nan 8.240 nan 0.000 0.518 372 W N 1.499 122.857 121.300 0.097 0.000 2.952 372 W HA 0.466 5.133 4.660 0.011 0.000 0.251 372 W C -0.094 176.439 176.519 0.023 0.000 1.144 372 W CA -0.046 57.367 57.345 0.113 0.000 1.551 372 W CB 0.704 30.283 29.460 0.197 0.000 0.978 372 W HN -0.168 nan 8.180 nan 0.000 0.648 373 K N -0.139 120.272 120.400 0.018 0.000 2.466 373 K HA 0.261 4.588 4.320 0.012 0.000 0.260 373 K C -0.444 176.127 176.600 -0.048 0.000 1.011 373 K CA -0.691 55.489 56.287 -0.177 0.000 0.871 373 K CB 1.020 33.367 32.500 -0.256 0.000 1.404 373 K HN -0.286 nan 8.250 nan 0.000 0.450 374 T N 0.412 114.947 114.554 -0.032 0.000 2.903 374 T HA 0.019 4.376 4.350 0.012 0.000 0.314 374 T C 1.397 176.106 174.700 0.016 0.000 1.078 374 T CA 0.047 62.163 62.100 0.026 0.000 1.114 374 T CB 0.422 69.343 68.868 0.089 0.000 0.987 374 T HN 0.605 nan 8.240 nan 0.000 0.548 375 R N 1.859 122.293 120.500 -0.109 0.000 2.341 375 R HA -0.055 4.292 4.340 0.012 0.000 0.213 375 R C 0.701 176.649 176.300 -0.587 0.000 1.082 375 R CA 1.083 56.980 56.100 -0.338 0.000 1.017 375 R CB -0.285 29.660 30.300 -0.593 0.000 0.860 375 R HN 0.744 nan 8.270 nan 0.000 0.473 376 W N 0.026 121.244 121.300 -0.136 0.000 3.194 376 W HA 0.276 4.940 4.660 0.006 0.000 0.408 376 W C -0.560 175.847 176.519 -0.187 0.000 1.072 376 W CA -0.971 56.070 57.345 -0.506 0.000 1.953 376 W CB 0.299 29.482 29.460 -0.462 0.000 1.091 376 W HN -0.019 nan 8.180 nan 0.000 0.699 377 Y N 0.754 121.129 120.300 0.124 0.000 2.338 377 Y HA 0.504 5.061 4.550 0.011 0.000 0.333 377 Y C -0.303 175.745 175.900 0.245 0.000 0.968 377 Y CA -1.062 57.142 58.100 0.174 0.000 1.123 377 Y CB 1.559 40.053 38.460 0.057 0.000 1.165 377 Y HN -0.305 nan 8.280 nan 0.000 0.452 378 S N 6.308 121.934 115.700 -0.123 0.000 2.451 378 S HA 0.499 4.976 4.470 0.012 0.000 0.301 378 S C -0.375 174.217 174.600 -0.014 0.000 1.116 378 S CA -0.666 57.512 58.200 -0.037 0.000 1.093 378 S CB 0.315 63.464 63.200 -0.084 0.000 1.017 378 S HN 0.725 nan 8.310 nan 0.000 0.482 379 M N 3.980 123.638 119.600 0.096 0.000 2.250 379 M HA 0.222 4.709 4.480 0.012 0.000 0.325 379 M C 1.158 177.383 176.300 -0.124 0.000 1.084 379 M CA 0.195 55.559 55.300 0.107 0.000 1.161 379 M CB 0.588 33.242 32.600 0.090 0.000 1.481 379 M HN 0.707 nan 8.290 nan 0.000 0.449 380 K N 1.965 122.103 120.400 -0.437 0.000 2.098 380 K HA 0.136 4.463 4.320 0.012 0.000 0.203 380 K C -0.498 175.904 176.600 -0.329 0.000 1.051 380 K CA 1.563 57.290 56.287 -0.934 0.000 0.957 380 K CB 0.483 32.189 32.500 -1.324 0.000 0.738 380 K HN 0.586 nan 8.250 nan 0.000 0.447 381 K N -0.489 119.789 120.400 -0.204 0.000 2.527 381 K HA 0.310 4.637 4.320 0.012 0.000 0.260 381 K C -1.493 175.032 176.600 -0.125 0.000 0.937 381 K CA -0.636 55.577 56.287 -0.123 0.000 0.826 381 K CB 2.228 34.642 32.500 -0.145 0.000 1.359 381 K HN 0.186 nan 8.250 nan 0.000 0.434 382 T N -1.741 112.727 114.554 -0.143 0.000 2.903 382 T HA 0.642 5.000 4.350 0.012 0.000 0.299 382 T C -0.811 173.757 174.700 -0.220 0.000 1.093 382 T CA -0.641 61.349 62.100 -0.182 0.000 1.002 382 T CB 1.894 70.664 68.868 -0.165 0.000 1.127 382 T HN 0.366 nan 8.240 nan 0.000 0.488 383 T N 2.841 117.237 114.554 -0.264 0.000 2.971 383 T HA 0.574 4.932 4.350 0.012 0.000 0.304 383 T C -0.772 173.711 174.700 -0.362 0.000 1.038 383 T CA -0.700 61.219 62.100 -0.301 0.000 1.007 383 T CB 1.336 70.033 68.868 -0.285 0.000 1.055 383 T HN 0.720 nan 8.240 nan 0.000 0.451 384 M N 4.018 123.332 119.600 -0.476 0.000 2.134 384 M HA 0.484 4.971 4.480 0.012 0.000 0.310 384 M C -0.585 175.280 176.300 -0.726 0.000 0.966 384 M CA -0.745 54.159 55.300 -0.659 0.000 0.922 384 M CB 1.782 33.819 32.600 -0.939 0.000 1.537 384 M HN 0.550 nan 8.290 nan 0.000 0.424 385 K N 3.848 124.038 120.400 -0.350 0.000 2.508 385 K HA 0.871 5.198 4.320 0.012 0.000 0.260 385 K C -1.250 175.529 176.600 0.299 0.000 0.949 385 K CA -0.975 55.317 56.287 0.009 0.000 0.834 385 K CB 2.485 35.002 32.500 0.027 0.000 1.365 385 K HN 0.769 nan 8.250 nan 0.000 0.437 386 I N -0.834 120.002 120.570 0.442 0.000 2.646 386 I HA 0.718 4.895 4.170 0.012 0.000 0.299 386 I C -0.943 175.386 176.117 0.353 0.000 1.036 386 I CA -1.172 60.375 61.300 0.412 0.000 1.074 386 I CB 1.836 39.989 38.000 0.255 0.000 1.258 386 I HN 0.791 nan 8.210 nan 0.000 0.430 387 I N 4.184 124.871 120.570 0.195 0.000 2.918 387 I HA 0.500 4.677 4.170 0.012 0.000 0.301 387 I C -2.729 173.372 176.117 -0.028 0.000 1.312 387 I CA -2.277 58.935 61.300 -0.147 0.000 1.007 387 I CB 3.436 40.807 38.000 -1.048 0.000 1.281 387 I HN 0.414 nan 8.210 nan 0.000 0.440 388 P HA 0.026 nan 4.420 nan 0.000 0.264 388 P C 0.210 177.428 177.300 -0.137 0.000 1.193 388 P CA 0.196 63.109 63.100 -0.311 0.000 0.763 388 P CB 0.232 31.733 31.700 -0.331 0.000 0.810 389 F N 5.454 125.296 119.950 -0.179 0.000 2.141 389 F HA -0.308 4.226 4.527 0.012 0.000 0.300 389 F C 1.710 177.450 175.800 -0.100 0.000 1.079 389 F CA 2.415 60.356 58.000 -0.097 0.000 1.264 389 F CB -1.010 37.962 39.000 -0.048 0.000 1.011 389 F HN 0.432 nan 8.300 nan 0.000 0.487 390 N N -0.461 118.094 118.700 -0.241 0.000 2.443 390 N HA -0.166 4.581 4.740 0.012 0.000 0.184 390 N C 0.336 175.665 175.510 -0.303 0.000 1.037 390 N CA 0.596 53.459 53.050 -0.311 0.000 0.896 390 N CB -0.337 38.047 38.487 -0.171 0.000 0.959 390 N HN 0.020 nan 8.380 nan 0.000 0.442 391 R N 1.028 121.354 120.500 -0.290 0.000 4.071 391 R HA 0.352 4.699 4.340 0.012 0.000 0.220 391 R C -0.659 175.481 176.300 -0.267 0.000 1.614 391 R CA -0.048 55.887 56.100 -0.274 0.000 1.505 391 R CB -0.426 29.675 30.300 -0.332 0.000 1.384 391 R HN 0.373 nan 8.270 nan 0.000 0.758 392 L N 0.000 121.064 121.223 -0.265 0.000 2.949 392 L HA 0.000 4.347 4.340 0.012 0.000 0.249 392 L CA 0.000 54.719 54.840 -0.202 0.000 0.813 392 L CB 0.000 41.910 42.059 -0.249 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502