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 3fib_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 0.000 175.843 176.000 -0.261 0.000 1.003 144 Q CA 0.000 55.689 55.803 -0.190 0.000 1.022 144 Q CB 0.000 28.661 28.738 -0.128 0.000 1.108 145 I N 2.899 123.296 120.570 -0.289 0.000 2.436 145 I HA 0.425 4.603 4.170 0.013 0.000 0.289 145 I C -0.351 175.563 176.117 -0.339 0.000 1.010 145 I CA -0.793 60.329 61.300 -0.297 0.000 1.098 145 I CB 1.605 39.483 38.000 -0.205 0.000 1.266 145 I HN 0.301 nan 8.210 nan 0.000 0.434 146 H N 3.822 122.652 119.070 -0.399 0.000 2.546 146 H HA 0.121 4.685 4.556 0.013 0.000 0.365 146 H C -0.147 175.140 175.328 -0.068 0.000 1.220 146 H CA -0.212 55.642 56.048 -0.324 0.000 1.386 146 H CB 1.741 31.086 29.762 -0.694 0.000 1.510 146 H HN 0.608 nan 8.280 nan 0.000 0.591 147 D N 0.521 121.007 120.400 0.145 0.000 2.120 147 D HA 0.040 4.688 4.640 0.013 0.000 0.202 147 D C 0.575 176.984 176.300 0.181 0.000 0.972 147 D CA 0.370 54.457 54.000 0.145 0.000 0.837 147 D CB 0.203 41.059 40.800 0.092 0.000 0.989 147 D HN 0.361 nan 8.370 nan 0.000 0.469 148 I N 0.481 121.181 120.570 0.217 0.000 2.815 148 I HA -0.012 4.166 4.170 0.013 0.000 0.291 148 I C 0.767 176.999 176.117 0.192 0.000 1.209 148 I CA 0.511 61.911 61.300 0.167 0.000 1.431 148 I CB 0.770 38.848 38.000 0.130 0.000 1.351 148 I HN -0.047 nan 8.210 nan 0.000 0.585 149 T N 3.288 117.899 114.554 0.095 0.000 2.907 149 T HA 0.850 5.208 4.350 0.013 0.000 0.290 149 T C -0.314 174.384 174.700 -0.002 0.000 1.066 149 T CA -0.094 62.049 62.100 0.073 0.000 1.012 149 T CB 1.881 70.790 68.868 0.069 0.000 1.184 149 T HN 0.925 nan 8.240 nan 0.000 0.522 150 G N 0.601 109.385 108.800 -0.026 0.000 2.490 150 G HA2 0.346 4.314 3.960 0.013 0.000 0.308 150 G HA3 0.346 4.314 3.960 0.013 0.000 0.308 150 G C -0.100 174.767 174.900 -0.054 0.000 1.286 150 G CA 0.010 45.082 45.100 -0.047 0.000 0.825 150 G HN 0.813 nan 8.290 nan 0.000 0.479 151 K N -0.891 119.485 120.400 -0.040 0.000 2.314 151 K HA 0.306 4.634 4.320 0.013 0.000 0.198 151 K C 0.234 176.829 176.600 -0.007 0.000 1.045 151 K CA 1.488 57.762 56.287 -0.021 0.000 0.988 151 K CB 0.071 32.577 32.500 0.010 0.000 0.783 151 K HN 0.582 nan 8.250 nan 0.000 0.484 152 D N -1.948 118.444 120.400 -0.012 0.000 2.779 152 D HA 0.099 4.747 4.640 0.013 0.000 0.331 152 D C 0.067 176.336 176.300 -0.051 0.000 1.331 152 D CA -0.806 53.200 54.000 0.011 0.000 0.866 152 D CB 0.271 41.151 40.800 0.133 0.000 1.409 152 D HN -0.095 nan 8.370 nan 0.000 0.486 153 c N -0.797 117.774 118.600 -0.047 0.000 2.432 153 c HA -0.009 4.569 4.570 0.013 0.000 0.282 153 c C 2.224 176.216 174.090 -0.163 0.000 1.388 153 c CA 1.011 57.256 56.329 -0.141 0.000 1.777 153 c CB -1.064 41.391 42.510 -0.092 0.000 1.882 153 c HN 0.617 nan 8.230 nan 0.000 0.520 154 Q N 1.673 121.404 119.800 -0.114 0.000 2.137 154 Q HA -0.109 4.239 4.340 0.013 0.000 0.198 154 Q C 1.683 177.601 176.000 -0.137 0.000 0.960 154 Q CA 1.840 57.554 55.803 -0.149 0.000 0.847 154 Q CB -0.491 28.152 28.738 -0.158 0.000 0.915 154 Q HN 0.578 nan 8.270 nan 0.000 0.448 155 D N -0.390 119.946 120.400 -0.108 0.000 2.117 155 D HA -0.132 4.515 4.640 0.013 0.000 0.197 155 D C 1.715 177.943 176.300 -0.120 0.000 0.987 155 D CA 1.205 55.148 54.000 -0.096 0.000 0.829 155 D CB -0.131 40.628 40.800 -0.068 0.000 0.961 155 D HN 0.400 nan 8.370 nan 0.000 0.460 156 I N 0.289 120.758 120.570 -0.169 0.000 2.226 156 I HA -0.258 3.920 4.170 0.013 0.000 0.245 156 I C 2.393 178.372 176.117 -0.230 0.000 1.100 156 I CA 1.117 62.275 61.300 -0.237 0.000 1.374 156 I CB -0.247 37.495 38.000 -0.430 0.000 1.057 156 I HN 0.025 nan 8.210 nan 0.000 0.413 157 A N 0.645 123.330 122.820 -0.224 0.000 1.969 157 A HA -0.185 4.143 4.320 0.013 0.000 0.218 157 A C 1.919 179.429 177.584 -0.123 0.000 1.169 157 A CA 1.639 53.571 52.037 -0.175 0.000 0.635 157 A CB -0.568 18.335 19.000 -0.163 0.000 0.810 157 A HN 0.407 nan 8.150 nan 0.000 0.445 158 N N 0.029 118.661 118.700 -0.115 0.000 2.459 158 N HA -0.051 4.697 4.740 0.013 0.000 0.181 158 N C 0.998 176.466 175.510 -0.070 0.000 1.046 158 N CA 0.932 53.929 53.050 -0.088 0.000 0.904 158 N CB -0.127 38.309 38.487 -0.085 0.000 0.964 158 N HN 0.571 nan 8.380 nan 0.000 0.444 159 K N -0.675 119.682 120.400 -0.072 0.000 2.387 159 K HA 0.250 4.578 4.320 0.013 0.000 0.198 159 K C 0.781 177.358 176.600 -0.038 0.000 1.022 159 K CA 0.314 56.571 56.287 -0.049 0.000 1.128 159 K CB 0.831 33.304 32.500 -0.043 0.000 0.853 159 K HN 0.168 nan 8.250 nan 0.000 0.523 160 G N 1.057 109.828 108.800 -0.047 0.000 2.352 160 G HA2 -0.226 3.742 3.960 0.013 0.000 0.204 160 G HA3 -0.226 3.742 3.960 0.013 0.000 0.204 160 G C 0.283 175.166 174.900 -0.029 0.000 1.004 160 G CA -0.270 44.812 45.100 -0.030 0.000 0.648 160 G HN 0.398 nan 8.290 nan 0.000 0.491 161 A N 0.305 123.099 122.820 -0.044 0.000 2.531 161 A HA 0.603 4.931 4.320 0.013 0.000 0.236 161 A C 0.950 178.501 177.584 -0.055 0.000 1.062 161 A CA 1.606 53.622 52.037 -0.034 0.000 0.760 161 A CB 0.193 19.138 19.000 -0.093 0.000 0.995 161 A HN 0.513 nan 8.150 nan 0.000 0.501 162 K N -0.061 120.324 120.400 -0.025 0.000 2.554 162 K HA 0.112 4.440 4.320 0.013 0.000 0.211 162 K C -0.389 176.200 176.600 -0.018 0.000 1.226 162 K CA -0.049 56.223 56.287 -0.026 0.000 1.025 162 K CB 0.689 33.183 32.500 -0.010 0.000 1.021 162 K HN 0.678 nan 8.250 nan 0.000 0.600 163 Q N 1.031 120.818 119.800 -0.022 0.000 2.307 163 Q HA 0.336 4.684 4.340 0.013 0.000 0.262 163 Q C -0.554 175.412 176.000 -0.056 0.000 0.961 163 Q CA -0.227 55.557 55.803 -0.031 0.000 0.882 163 Q CB 2.033 30.759 28.738 -0.020 0.000 1.264 163 Q HN -0.018 nan 8.270 nan 0.000 0.446 164 S N 0.648 116.325 115.700 -0.038 0.000 2.572 164 S HA 0.723 5.201 4.470 0.013 0.000 0.279 164 S C 0.474 174.986 174.600 -0.148 0.000 1.341 164 S CA 0.265 58.400 58.200 -0.108 0.000 1.043 164 S CB 0.912 64.079 63.200 -0.054 0.000 0.887 164 S HN 0.839 nan 8.310 nan 0.000 0.516 165 G N 0.771 109.359 108.800 -0.352 0.000 2.344 165 G HA2 0.261 4.229 3.960 0.013 0.000 0.282 165 G HA3 0.261 4.229 3.960 0.013 0.000 0.282 165 G C -1.891 172.869 174.900 -0.233 0.000 1.281 165 G CA -1.093 43.885 45.100 -0.202 0.000 0.877 165 G HN 0.597 nan 8.290 nan 0.000 0.494 166 L N 0.527 121.687 121.223 -0.106 0.000 2.292 166 L HA 0.687 5.035 4.340 0.013 0.000 0.284 166 L C -0.755 175.934 176.870 -0.302 0.000 1.065 166 L CA -0.508 54.257 54.840 -0.125 0.000 0.806 166 L CB 0.959 42.939 42.059 -0.132 0.000 1.175 166 L HN 0.560 nan 8.230 nan 0.000 0.431 167 Y N 1.396 121.608 120.300 -0.148 0.000 2.615 167 Y HA 0.483 5.041 4.550 0.013 0.000 0.341 167 Y C -0.582 175.187 175.900 -0.219 0.000 1.089 167 Y CA -0.653 57.373 58.100 -0.123 0.000 1.049 167 Y CB 1.974 40.383 38.460 -0.086 0.000 1.296 167 Y HN 0.211 nan 8.280 nan 0.000 0.470 168 F N 2.927 122.947 119.950 0.117 0.000 2.421 168 F HA 0.657 5.192 4.527 0.013 0.000 0.337 168 F C 0.086 175.833 175.800 -0.087 0.000 1.105 168 F CA -0.970 57.018 58.000 -0.020 0.000 1.049 168 F CB 1.159 40.146 39.000 -0.022 0.000 1.139 168 F HN 0.252 nan 8.300 nan 0.000 0.479 169 I N 0.033 120.565 120.570 -0.063 0.000 3.042 169 I HA 0.667 4.845 4.170 0.013 0.000 0.310 169 I C -1.324 174.579 176.117 -0.357 0.000 1.117 169 I CA -1.085 60.095 61.300 -0.199 0.000 1.003 169 I CB 2.567 40.421 38.000 -0.242 0.000 1.228 169 I HN 0.512 nan 8.210 nan 0.000 0.443 170 K N 3.909 124.169 120.400 -0.234 0.000 2.764 170 K HA 0.512 4.840 4.320 0.013 0.000 0.239 170 K C -2.843 173.711 176.600 -0.078 0.000 1.048 170 K CA -1.322 54.857 56.287 -0.181 0.000 1.057 170 K CB 1.599 34.042 32.500 -0.095 0.000 1.251 170 K HN 0.396 nan 8.250 nan 0.000 0.524 171 P HA -0.035 nan 4.420 nan 0.000 0.270 171 P C 1.105 178.425 177.300 0.033 0.000 1.223 171 P CA -0.329 62.788 63.100 0.028 0.000 0.785 171 P CB 0.716 32.468 31.700 0.087 0.000 0.923 172 L N 1.468 122.707 121.223 0.028 0.000 2.011 172 L HA -0.301 4.047 4.340 0.013 0.000 0.225 172 L C 1.659 178.545 176.870 0.027 0.000 1.084 172 L CA 1.949 56.802 54.840 0.022 0.000 0.791 172 L CB -0.221 41.850 42.059 0.021 0.000 0.898 172 L HN 0.381 nan 8.230 nan 0.000 0.440 173 K N -0.182 120.235 120.400 0.029 0.000 2.444 173 K HA 0.205 4.533 4.320 0.013 0.000 0.193 173 K C 0.423 177.059 176.600 0.062 0.000 1.024 173 K CA 0.517 56.826 56.287 0.038 0.000 1.077 173 K CB -0.054 32.463 32.500 0.029 0.000 0.833 173 K HN 0.304 nan 8.250 nan 0.000 0.517 174 A N 2.733 125.604 122.820 0.086 0.000 2.491 174 A HA 0.057 4.385 4.320 0.013 0.000 0.261 174 A C 0.866 178.508 177.584 0.096 0.000 1.101 174 A CA -0.351 51.767 52.037 0.136 0.000 0.772 174 A CB -0.057 19.081 19.000 0.231 0.000 1.043 174 A HN 0.365 nan 8.150 nan 0.000 0.501 175 N N 1.364 120.119 118.700 0.091 0.000 2.409 175 N HA 0.058 4.805 4.740 0.013 0.000 0.179 175 N C 0.234 175.782 175.510 0.064 0.000 1.032 175 N CA 0.747 53.835 53.050 0.064 0.000 0.898 175 N CB 0.054 38.573 38.487 0.054 0.000 0.971 175 N HN 0.592 nan 8.380 nan 0.000 0.441 176 Q N 0.289 120.151 119.800 0.103 0.000 2.359 176 Q HA 0.237 4.585 4.340 0.013 0.000 0.274 176 Q C -1.301 174.790 176.000 0.152 0.000 1.074 176 Q CA -0.760 55.101 55.803 0.097 0.000 0.810 176 Q CB 1.923 30.720 28.738 0.097 0.000 1.342 176 Q HN 0.416 nan 8.270 nan 0.000 0.427 177 Q N 1.824 121.658 119.800 0.056 0.000 2.421 177 Q HA 0.520 4.868 4.340 0.013 0.000 0.255 177 Q C -0.798 175.321 176.000 0.199 0.000 1.013 177 Q CA -0.171 55.636 55.803 0.005 0.000 0.895 177 Q CB 0.477 29.149 28.738 -0.109 0.000 1.271 177 Q HN 0.485 nan 8.270 nan 0.000 0.460 178 F N -0.920 119.171 119.950 0.235 0.000 2.613 178 F HA 0.548 5.083 4.527 0.013 0.000 0.314 178 F C -1.361 174.585 175.800 0.243 0.000 1.075 178 F CA -1.763 56.384 58.000 0.245 0.000 0.945 178 F CB 0.984 40.045 39.000 0.102 0.000 1.310 178 F HN 0.439 nan 8.300 nan 0.000 0.467 179 L N 3.740 125.114 121.223 0.251 0.000 2.349 179 L HA 0.753 5.101 4.340 0.013 0.000 0.275 179 L C -0.389 176.513 176.870 0.053 0.000 1.115 179 L CA -0.407 54.365 54.840 -0.113 0.000 0.820 179 L CB 1.327 43.220 42.059 -0.277 0.000 1.135 179 L HN 0.836 nan 8.230 nan 0.000 0.445 180 V N 2.780 122.690 119.914 -0.007 0.000 3.188 180 V HA 0.442 4.570 4.120 0.013 0.000 0.305 180 V C -1.443 174.695 176.094 0.073 0.000 1.232 180 V CA -1.138 61.204 62.300 0.069 0.000 1.043 180 V CB 1.804 33.713 31.823 0.142 0.000 1.068 180 V HN 0.653 nan 8.190 nan 0.000 0.439 181 Y N 1.491 121.784 120.300 -0.012 0.000 2.353 181 Y HA 0.714 5.271 4.550 0.013 0.000 0.340 181 Y C -0.040 175.935 175.900 0.125 0.000 0.972 181 Y CA -0.480 57.644 58.100 0.039 0.000 1.157 181 Y CB 0.899 39.355 38.460 -0.007 0.000 1.157 181 Y HN 0.968 nan 8.280 nan 0.000 0.495 182 c N 5.631 124.059 118.600 -0.287 0.000 2.341 182 c HA 0.352 4.930 4.570 0.013 0.000 0.338 182 c C -0.054 173.841 174.090 -0.326 0.000 1.257 182 c CA -0.778 55.441 56.329 -0.183 0.000 1.883 182 c CB 0.602 42.981 42.510 -0.218 0.000 2.334 182 c HN 0.833 nan 8.230 nan 0.000 0.524 183 E N 2.911 123.094 120.200 -0.027 0.000 2.102 183 E HA 0.506 4.864 4.350 0.013 0.000 0.263 183 E C -1.120 175.545 176.600 0.108 0.000 0.894 183 E CA -0.175 56.265 56.400 0.067 0.000 0.746 183 E CB 0.495 30.318 29.700 0.204 0.000 1.129 183 E HN 0.630 nan 8.360 nan 0.000 0.416 184 I N 4.757 125.343 120.570 0.026 0.000 2.362 184 I HA 0.217 4.395 4.170 0.013 0.000 0.289 184 I C 0.079 176.222 176.117 0.043 0.000 0.994 184 I CA -0.990 60.321 61.300 0.018 0.000 1.158 184 I CB 1.095 39.058 38.000 -0.062 0.000 1.315 184 I HN 0.553 nan 8.210 nan 0.000 0.451 185 D N 4.520 124.963 120.400 0.072 0.000 2.511 185 D HA 0.193 4.840 4.640 0.013 0.000 0.276 185 D C 1.274 177.588 176.300 0.024 0.000 1.220 185 D CA -0.642 53.394 54.000 0.059 0.000 1.077 185 D CB 0.678 41.535 40.800 0.095 0.000 1.126 185 D HN 0.525 nan 8.370 nan 0.000 0.583 186 G N -1.601 107.210 108.800 0.020 0.000 2.776 186 G HA2 -0.048 3.920 3.960 0.013 0.000 0.209 186 G HA3 -0.048 3.920 3.960 0.013 0.000 0.209 186 G C 0.678 175.576 174.900 -0.003 0.000 1.145 186 G CA 0.152 45.255 45.100 0.005 0.000 0.791 186 G HN 0.362 nan 8.290 nan 0.000 0.530 187 S N -0.364 115.335 115.700 -0.002 0.000 2.568 187 S HA 0.398 4.876 4.470 0.013 0.000 0.232 187 S C 1.637 176.215 174.600 -0.036 0.000 0.975 187 S CA 0.360 58.550 58.200 -0.017 0.000 0.949 187 S CB 0.504 63.697 63.200 -0.012 0.000 0.829 187 S HN 1.005 nan 8.310 nan 0.000 0.479 188 G N 2.198 110.975 108.800 -0.039 0.000 2.159 188 G HA2 -0.237 3.731 3.960 0.013 0.000 0.256 188 G HA3 -0.237 3.731 3.960 0.013 0.000 0.256 188 G C -0.266 174.577 174.900 -0.094 0.000 0.977 188 G CA -0.449 44.613 45.100 -0.065 0.000 0.652 188 G HN 0.454 nan 8.290 nan 0.000 0.531 189 N N 0.934 119.585 118.700 -0.082 0.000 2.458 189 N HA 0.526 5.274 4.740 0.013 0.000 0.270 189 N C 0.444 175.873 175.510 -0.136 0.000 1.102 189 N CA 0.870 53.824 53.050 -0.160 0.000 0.967 189 N CB 1.425 39.847 38.487 -0.108 0.000 1.078 189 N HN 0.569 nan 8.380 nan 0.000 0.471 190 G N 1.657 110.319 108.800 -0.231 0.000 2.744 190 G HA2 0.376 4.344 3.960 0.013 0.000 0.309 190 G HA3 0.376 4.344 3.960 0.013 0.000 0.309 190 G C -1.071 173.745 174.900 -0.141 0.000 1.328 190 G CA -0.582 44.431 45.100 -0.144 0.000 1.034 190 G HN 0.426 nan 8.290 nan 0.000 0.518 191 W N 1.659 122.940 121.300 -0.031 0.000 2.315 191 W HA 0.455 5.122 4.660 0.013 0.000 0.316 191 W C 0.446 176.987 176.519 0.037 0.000 1.211 191 W CA -0.358 56.997 57.345 0.016 0.000 1.201 191 W CB 1.642 31.112 29.460 0.017 0.000 1.184 191 W HN 0.257 nan 8.180 nan 0.000 0.544 192 T N 3.296 118.039 114.554 0.315 0.000 2.733 192 T HA 0.319 4.677 4.350 0.013 0.000 0.294 192 T C -0.194 174.697 174.700 0.318 0.000 0.956 192 T CA -0.586 61.667 62.100 0.256 0.000 0.987 192 T CB 0.354 69.345 68.868 0.205 0.000 0.920 192 T HN 0.072 nan 8.240 nan 0.000 0.470 193 V N 5.692 125.803 119.914 0.328 0.000 2.461 193 V HA 0.260 4.388 4.120 0.013 0.000 0.275 193 V C 0.639 176.954 176.094 0.368 0.000 1.047 193 V CA -0.286 62.191 62.300 0.295 0.000 0.955 193 V CB 0.223 32.275 31.823 0.380 0.000 0.988 193 V HN 0.974 nan 8.190 nan 0.000 0.471 194 F N 1.414 121.415 119.950 0.084 0.000 2.724 194 F HA 0.482 5.017 4.527 0.013 0.000 0.306 194 F C 0.479 176.105 175.800 -0.291 0.000 1.100 194 F CA -0.042 57.928 58.000 -0.049 0.000 1.255 194 F CB 0.416 39.293 39.000 -0.205 0.000 1.072 194 F HN 0.440 nan 8.300 nan 0.000 0.589 195 Q N 1.915 121.386 119.800 -0.548 0.000 2.340 195 Q HA 0.447 4.795 4.340 0.013 0.000 0.276 195 Q C -2.002 173.619 176.000 -0.631 0.000 1.048 195 Q CA -0.576 54.919 55.803 -0.514 0.000 0.832 195 Q CB 2.746 31.443 28.738 -0.067 0.000 1.373 195 Q HN 0.281 nan 8.270 nan 0.000 0.409 196 K N 2.348 122.318 120.400 -0.716 0.000 2.553 196 K HA 0.514 4.842 4.320 0.013 0.000 0.250 196 K C -1.613 174.830 176.600 -0.262 0.000 0.953 196 K CA -0.431 55.562 56.287 -0.490 0.000 0.800 196 K CB 1.203 33.375 32.500 -0.546 0.000 1.243 196 K HN 0.444 nan 8.250 nan 0.000 0.435 197 R N 4.082 124.466 120.500 -0.194 0.000 2.621 197 R HA 0.527 4.875 4.340 0.013 0.000 0.292 197 R C -0.279 175.973 176.300 -0.081 0.000 0.969 197 R CA -0.755 55.264 56.100 -0.135 0.000 0.887 197 R CB 1.203 31.413 30.300 -0.151 0.000 1.180 197 R HN 0.681 nan 8.270 nan 0.000 0.450 198 L N -1.447 119.725 121.223 -0.084 0.000 4.478 198 L HA 0.365 4.713 4.340 0.013 0.000 0.444 198 L C 0.257 177.035 176.870 -0.153 0.000 1.013 198 L CA 0.223 55.015 54.840 -0.079 0.000 1.688 198 L CB 0.141 42.145 42.059 -0.091 0.000 1.834 198 L HN 0.543 nan 8.230 nan 0.000 0.629 199 D N -0.719 119.432 120.400 -0.415 0.000 2.475 199 D HA 0.277 4.925 4.640 0.013 0.000 0.306 199 D C 1.316 177.128 176.300 -0.815 0.000 1.304 199 D CA 0.558 54.262 54.000 -0.495 0.000 0.862 199 D CB 0.045 40.731 40.800 -0.189 0.000 1.306 199 D HN 0.473 nan 8.370 nan 0.000 0.494 200 G N 0.826 108.975 108.800 -1.086 0.000 2.143 200 G HA2 -0.330 3.637 3.960 0.013 0.000 0.248 200 G HA3 -0.330 3.637 3.960 0.013 0.000 0.248 200 G C 1.072 175.846 174.900 -0.210 0.000 0.991 200 G CA 0.899 45.596 45.100 -0.671 0.000 0.689 200 G HN 0.866 nan 8.290 nan 0.000 0.522 201 S N -1.865 113.756 115.700 -0.131 0.000 2.522 201 S HA 0.441 4.919 4.470 0.013 0.000 0.227 201 S C 0.770 175.417 174.600 0.079 0.000 0.986 201 S CA 0.871 59.066 58.200 -0.009 0.000 0.929 201 S CB 0.697 63.905 63.200 0.013 0.000 0.769 201 S HN 0.974 nan 8.310 nan 0.000 0.529 202 V N 2.042 122.037 119.914 0.135 0.000 2.656 202 V HA 0.432 4.560 4.120 0.013 0.000 0.307 202 V C -0.992 175.243 176.094 0.234 0.000 1.051 202 V CA -1.035 61.378 62.300 0.188 0.000 0.893 202 V CB 1.862 33.845 31.823 0.266 0.000 0.999 202 V HN 0.188 nan 8.190 nan 0.000 0.426 203 D N 2.459 122.916 120.400 0.096 0.000 2.316 203 D HA 0.269 4.917 4.640 0.013 0.000 0.245 203 D C 0.178 176.489 176.300 0.019 0.000 1.171 203 D CA -0.152 53.899 54.000 0.085 0.000 0.856 203 D CB 0.986 41.780 40.800 -0.011 0.000 1.090 203 D HN 0.351 nan 8.370 nan 0.000 0.476 204 F N 2.205 122.162 119.950 0.012 0.000 2.773 204 F HA 0.123 4.658 4.527 0.013 0.000 0.304 204 F C 1.499 177.351 175.800 0.087 0.000 1.129 204 F CA 0.053 58.093 58.000 0.066 0.000 1.378 204 F CB -0.031 39.100 39.000 0.218 0.000 1.095 204 F HN 0.205 nan 8.300 nan 0.000 0.565 205 K N 2.059 122.534 120.400 0.125 0.000 2.206 205 K HA 0.151 4.479 4.320 0.013 0.000 0.268 205 K C -0.309 176.351 176.600 0.099 0.000 1.111 205 K CA -0.069 56.324 56.287 0.175 0.000 0.955 205 K CB -0.054 32.506 32.500 0.100 0.000 1.406 205 K HN -0.131 nan 8.250 nan 0.000 0.427 206 K N 1.959 122.449 120.400 0.150 0.000 2.400 206 K HA 0.221 4.549 4.320 0.013 0.000 0.246 206 K C -0.247 176.530 176.600 0.295 0.000 0.995 206 K CA -0.970 55.306 56.287 -0.018 0.000 0.840 206 K CB 1.452 33.489 32.500 -0.773 0.000 1.293 206 K HN 0.652 nan 8.250 nan 0.000 0.445 207 N N -0.813 117.995 118.700 0.180 0.000 2.374 207 N HA 0.046 4.793 4.740 0.013 0.000 0.284 207 N C 1.054 176.669 175.510 0.175 0.000 1.280 207 N CA -0.470 52.596 53.050 0.028 0.000 0.963 207 N CB 0.191 38.645 38.487 -0.056 0.000 1.141 207 N HN 0.698 nan 8.380 nan 0.000 0.565 208 W N 0.067 121.317 121.300 -0.085 0.000 2.333 208 W HA -0.129 4.538 4.660 0.012 0.000 0.316 208 W C 1.462 178.043 176.519 0.103 0.000 1.215 208 W CA 1.168 58.535 57.345 0.036 0.000 1.278 208 W CB -0.242 29.201 29.460 -0.028 0.000 1.154 208 W HN 0.447 nan 8.180 nan 0.000 0.486 209 I N 0.851 121.520 120.570 0.165 0.000 2.286 209 I HA -0.375 3.803 4.170 0.013 0.000 0.248 209 I C 2.582 178.705 176.117 0.010 0.000 1.115 209 I CA 1.550 62.887 61.300 0.062 0.000 1.392 209 I CB -0.677 37.389 38.000 0.109 0.000 1.065 209 I HN 0.112 nan 8.210 nan 0.000 0.418 210 Q N -0.355 119.468 119.800 0.038 0.000 2.079 210 Q HA -0.212 4.136 4.340 0.013 0.000 0.200 210 Q C 2.128 178.197 176.000 0.115 0.000 0.974 210 Q CA 1.627 57.451 55.803 0.036 0.000 0.840 210 Q CB -0.194 28.494 28.738 -0.083 0.000 0.898 210 Q HN 0.496 nan 8.270 nan 0.000 0.430 211 Y N 1.037 121.363 120.300 0.044 0.000 2.373 211 Y HA -0.144 4.414 4.550 0.014 0.000 0.293 211 Y C 2.364 178.145 175.900 -0.198 0.000 1.129 211 Y CA 1.157 59.259 58.100 0.002 0.000 1.226 211 Y CB 0.121 38.496 38.460 -0.140 0.000 1.000 211 Y HN -0.001 nan 8.280 nan 0.000 0.549 212 K N 0.532 120.791 120.400 -0.234 0.000 2.031 212 K HA -0.164 4.164 4.320 0.013 0.000 0.205 212 K C 1.530 178.012 176.600 -0.196 0.000 1.049 212 K CA 1.799 57.861 56.287 -0.376 0.000 0.939 212 K CB -0.062 32.243 32.500 -0.326 0.000 0.717 212 K HN 0.323 nan 8.250 nan 0.000 0.438 213 E N -0.366 119.782 120.200 -0.087 0.000 2.230 213 E HA 0.090 4.447 4.350 0.013 0.000 0.192 213 E C 0.208 176.772 176.600 -0.060 0.000 0.987 213 E CA 0.367 56.728 56.400 -0.065 0.000 0.841 213 E CB 0.457 30.144 29.700 -0.021 0.000 0.783 213 E HN 0.510 nan 8.360 nan 0.000 0.481 214 G N 0.901 109.706 108.800 0.008 0.000 2.650 214 G HA2 -0.004 3.964 3.960 0.013 0.000 0.686 214 G HA3 -0.004 3.964 3.960 0.013 0.000 0.686 214 G C -0.736 174.178 174.900 0.023 0.000 1.205 214 G CA -0.491 44.585 45.100 -0.039 0.000 0.781 214 G HN 0.173 nan 8.290 nan 0.000 0.648 215 F N -0.808 119.098 119.950 -0.074 0.000 2.745 215 F HA 0.956 5.491 4.527 0.013 0.000 0.316 215 F C 0.756 176.467 175.800 -0.147 0.000 1.155 215 F CA -0.212 57.687 58.000 -0.168 0.000 0.937 215 F CB 1.110 39.941 39.000 -0.281 0.000 1.361 215 F HN 2.490 nan 8.300 nan 0.000 0.472 216 G N 0.672 109.451 108.800 -0.036 0.000 2.500 216 G HA2 0.202 4.170 3.960 0.013 0.000 0.209 216 G HA3 0.202 4.170 3.960 0.013 0.000 0.209 216 G C -2.101 172.537 174.900 -0.436 0.000 1.283 216 G CA -0.584 44.416 45.100 -0.167 0.000 0.960 216 G HN 1.305 nan 8.290 nan 0.000 0.528 217 H N -1.157 117.988 119.070 0.126 0.000 2.667 217 H HA 0.662 5.226 4.556 0.013 0.000 0.353 217 H C -0.041 175.243 175.328 -0.073 0.000 1.072 217 H CA -0.724 55.337 56.048 0.023 0.000 1.214 217 H CB 1.674 31.453 29.762 0.030 0.000 1.600 217 H HN 0.509 nan 8.280 nan 0.000 0.527 218 L N 2.812 123.985 121.223 -0.084 0.000 2.275 218 L HA 0.444 4.792 4.340 0.013 0.000 0.288 218 L C -0.076 176.743 176.870 -0.086 0.000 1.046 218 L CA -0.490 54.198 54.840 -0.254 0.000 0.805 218 L CB 0.983 42.862 42.059 -0.300 0.000 1.193 218 L HN 0.686 nan 8.230 nan 0.000 0.426 219 S N 2.540 118.197 115.700 -0.070 0.000 2.513 219 S HA 0.532 5.010 4.470 0.013 0.000 0.299 219 S C -1.972 172.676 174.600 0.080 0.000 1.087 219 S CA -1.345 56.850 58.200 -0.008 0.000 1.012 219 S CB 2.057 65.249 63.200 -0.013 0.000 1.044 219 S HN 0.415 nan 8.310 nan 0.000 0.485 220 P HA -0.059 nan 4.420 nan 0.000 0.222 220 P C 1.211 178.637 177.300 0.209 0.000 1.147 220 P CA 1.276 64.452 63.100 0.128 0.000 0.790 220 P CB -0.413 31.303 31.700 0.026 0.000 0.780 221 T N -5.225 109.406 114.554 0.129 0.000 3.081 221 T HA 0.318 4.675 4.350 0.013 0.000 0.250 221 T C 1.419 176.166 174.700 0.080 0.000 1.100 221 T CA 0.428 62.596 62.100 0.113 0.000 1.038 221 T CB -1.006 67.888 68.868 0.044 0.000 0.962 221 T HN 0.216 nan 8.240 nan 0.000 0.516 222 G N 2.211 110.981 108.800 -0.050 0.000 2.295 222 G HA2 -0.254 3.714 3.960 0.013 0.000 0.287 222 G HA3 -0.254 3.714 3.960 0.013 0.000 0.287 222 G C 0.446 175.231 174.900 -0.192 0.000 1.055 222 G CA 0.515 45.351 45.100 -0.440 0.000 0.922 222 G HN 1.043 nan 8.290 nan 0.000 0.503 223 T N -2.594 111.905 114.554 -0.091 0.000 3.228 223 T HA 0.540 4.898 4.350 0.013 0.000 0.278 223 T C 0.614 175.305 174.700 -0.016 0.000 1.014 223 T CA 0.674 62.745 62.100 -0.049 0.000 0.904 223 T CB 0.681 69.531 68.868 -0.030 0.000 1.110 223 T HN 1.222 nan 8.240 nan 0.000 0.541 224 T N -1.241 113.328 114.554 0.024 0.000 2.916 224 T HA 0.638 4.996 4.350 0.013 0.000 0.292 224 T C -0.902 173.928 174.700 0.216 0.000 1.055 224 T CA -0.953 61.216 62.100 0.115 0.000 1.009 224 T CB 2.303 71.262 68.868 0.151 0.000 1.118 224 T HN 0.212 nan 8.240 nan 0.000 0.497 225 E N 0.808 121.149 120.200 0.235 0.000 2.231 225 E HA 0.650 5.008 4.350 0.013 0.000 0.277 225 E C -0.982 175.836 176.600 0.363 0.000 0.999 225 E CA -0.722 55.813 56.400 0.225 0.000 0.827 225 E CB 1.280 31.118 29.700 0.231 0.000 1.101 225 E HN 0.675 nan 8.360 nan 0.000 0.393 226 F N -0.845 119.200 119.950 0.159 0.000 2.770 226 F HA 0.468 5.003 4.527 0.014 0.000 0.313 226 F C -2.061 173.746 175.800 0.012 0.000 1.154 226 F CA -1.286 56.701 58.000 -0.022 0.000 0.923 226 F CB 1.141 40.092 39.000 -0.082 0.000 1.301 226 F HN 0.515 nan 8.300 nan 0.000 0.449 227 W N 4.928 125.951 121.300 -0.462 0.000 2.499 227 W HA 0.396 5.064 4.660 0.013 0.000 0.320 227 W C -0.304 176.097 176.519 -0.198 0.000 1.010 227 W CA -0.927 56.163 57.345 -0.425 0.000 1.267 227 W CB 2.068 30.941 29.460 -0.979 0.000 1.316 227 W HN 0.860 nan 8.180 nan 0.000 0.431 228 L N 5.304 126.368 121.223 -0.266 0.000 2.081 228 L HA 0.083 4.431 4.340 0.013 0.000 0.212 228 L C 0.926 177.608 176.870 -0.314 0.000 1.080 228 L CA 2.775 57.510 54.840 -0.176 0.000 0.754 228 L CB -0.721 41.290 42.059 -0.080 0.000 0.893 228 L HN 0.692 nan 8.230 nan 0.000 0.433 229 G N -1.911 106.594 108.800 -0.492 0.000 3.187 229 G HA2 -0.177 3.791 3.960 0.013 0.000 0.682 229 G HA3 -0.177 3.791 3.960 0.013 0.000 0.682 229 G C 0.109 174.799 174.900 -0.349 0.000 1.266 229 G CA -0.136 44.824 45.100 -0.234 0.000 0.902 229 G HN 0.094 nan 8.290 nan 0.000 0.589 230 N N 0.477 118.975 118.700 -0.336 0.000 2.104 230 N HA -0.121 4.626 4.740 0.013 0.000 0.190 230 N C 2.002 177.097 175.510 -0.690 0.000 1.024 230 N CA 1.676 54.287 53.050 -0.731 0.000 0.853 230 N CB -0.067 37.499 38.487 -1.535 0.000 1.008 230 N HN 0.773 nan 8.380 nan 0.000 0.424 231 E N 1.277 121.181 120.200 -0.494 0.000 2.077 231 E HA -0.090 4.268 4.350 0.013 0.000 0.193 231 E C 1.563 178.094 176.600 -0.115 0.000 0.989 231 E CA 1.396 57.738 56.400 -0.097 0.000 0.800 231 E CB 0.011 29.695 29.700 -0.025 0.000 0.746 231 E HN 0.308 nan 8.360 nan 0.000 0.452 232 K N -0.248 119.969 120.400 -0.305 0.000 2.057 232 K HA -0.027 4.300 4.320 0.013 0.000 0.206 232 K C 2.212 178.670 176.600 -0.237 0.000 1.050 232 K CA 1.399 57.435 56.287 -0.419 0.000 0.935 232 K CB -0.173 31.895 32.500 -0.720 0.000 0.715 232 K HN 0.200 nan 8.250 nan 0.000 0.439 233 I N 0.362 120.761 120.570 -0.285 0.000 2.286 233 I HA -0.281 3.897 4.170 0.013 0.000 0.248 233 I C 2.531 178.544 176.117 -0.173 0.000 1.115 233 I CA 1.316 62.432 61.300 -0.306 0.000 1.392 233 I CB -0.362 37.337 38.000 -0.501 0.000 1.065 233 I HN 0.250 nan 8.210 nan 0.000 0.418 234 H N 1.507 120.486 119.070 -0.152 0.000 2.321 234 H HA -0.115 4.449 4.556 0.013 0.000 0.300 234 H C 2.084 177.389 175.328 -0.039 0.000 1.087 234 H CA 1.753 57.772 56.048 -0.049 0.000 1.319 234 H CB -0.259 29.568 29.762 0.107 0.000 1.379 234 H HN 0.184 nan 8.280 nan 0.000 0.501 235 L N -0.353 120.689 121.223 -0.302 0.000 2.046 235 L HA -0.133 4.215 4.340 0.013 0.000 0.208 235 L C 2.543 179.317 176.870 -0.160 0.000 1.077 235 L CA 1.352 56.038 54.840 -0.258 0.000 0.747 235 L CB -0.360 41.682 42.059 -0.028 0.000 0.896 235 L HN 0.324 nan 8.230 nan 0.000 0.432 236 I N -0.399 120.105 120.570 -0.111 0.000 2.163 236 I HA -0.260 3.918 4.170 0.013 0.000 0.240 236 I C 2.751 178.648 176.117 -0.366 0.000 1.081 236 I CA 1.578 62.792 61.300 -0.144 0.000 1.353 236 I CB -0.432 37.502 38.000 -0.111 0.000 1.054 236 I HN 0.304 nan 8.210 nan 0.000 0.407 237 S N -0.254 115.211 115.700 -0.392 0.000 2.474 237 S HA -0.134 4.344 4.470 0.013 0.000 0.235 237 S C 1.729 176.246 174.600 -0.139 0.000 0.997 237 S CA 1.389 59.341 58.200 -0.413 0.000 0.949 237 S CB -0.863 62.181 63.200 -0.260 0.000 0.766 237 S HN 0.613 nan 8.310 nan 0.000 0.517 238 T N -0.725 113.747 114.554 -0.137 0.000 3.044 238 T HA 0.197 4.555 4.350 0.013 0.000 0.260 238 T C 0.533 175.234 174.700 0.001 0.000 1.019 238 T CA -0.525 61.543 62.100 -0.054 0.000 0.921 238 T CB -0.426 68.372 68.868 -0.116 0.000 1.053 238 T HN 0.691 nan 8.240 nan 0.000 0.533 239 Q N 1.735 121.552 119.800 0.029 0.000 2.274 239 Q HA 0.333 4.681 4.340 0.013 0.000 0.280 239 Q C -0.074 175.977 176.000 0.086 0.000 1.047 239 Q CA 0.217 56.052 55.803 0.053 0.000 0.907 239 Q CB 0.179 28.956 28.738 0.066 0.000 1.171 239 Q HN 0.212 nan 8.270 nan 0.000 0.381 240 S N 1.949 117.678 115.700 0.047 0.000 3.402 240 S HA -0.262 4.216 4.470 0.013 0.000 0.329 240 S C 0.765 175.388 174.600 0.037 0.000 1.194 240 S CA 1.011 59.233 58.200 0.036 0.000 0.951 240 S CB -1.922 61.295 63.200 0.028 0.000 0.975 240 S HN 1.823 nan 8.310 nan 0.000 0.574 241 A N -1.419 121.432 122.820 0.051 0.000 2.816 241 A HA -0.250 4.078 4.320 0.013 0.000 0.270 241 A C 0.392 178.003 177.584 0.045 0.000 1.413 241 A CA 1.388 53.454 52.037 0.048 0.000 0.866 241 A CB -2.182 16.835 19.000 0.029 0.000 1.032 241 A HN 0.860 nan 8.150 nan 0.000 0.642 242 I N 1.648 122.250 120.570 0.055 0.000 2.598 242 I HA 0.205 4.382 4.170 0.013 0.000 0.284 242 I C -1.461 174.637 176.117 -0.031 0.000 1.140 242 I CA -1.408 59.867 61.300 -0.041 0.000 1.420 242 I CB 0.572 38.476 38.000 -0.160 0.000 1.387 242 I HN 0.189 nan 8.210 nan 0.000 0.553 243 P HA 0.136 nan 4.420 nan 0.000 0.282 243 P C -1.395 175.897 177.300 -0.012 0.000 1.274 243 P CA 0.082 63.191 63.100 0.014 0.000 0.770 243 P CB 0.281 31.987 31.700 0.010 0.000 0.867 244 Y N 1.609 121.986 120.300 0.129 0.000 2.420 244 Y HA 0.560 5.117 4.550 0.013 0.000 0.334 244 Y C 0.721 176.768 175.900 0.244 0.000 1.094 244 Y CA -0.723 57.488 58.100 0.185 0.000 1.126 244 Y CB 1.863 40.455 38.460 0.220 0.000 1.217 244 Y HN 0.410 nan 8.280 nan 0.000 0.462 245 A N 3.009 126.077 122.820 0.414 0.000 2.317 245 A HA 0.679 5.007 4.320 0.013 0.000 0.327 245 A C -1.648 176.134 177.584 0.330 0.000 1.178 245 A CA -0.638 51.622 52.037 0.371 0.000 0.817 245 A CB 0.838 20.055 19.000 0.362 0.000 1.189 245 A HN 0.689 nan 8.150 nan 0.000 0.489 246 L N 2.015 123.380 121.223 0.237 0.000 2.307 246 L HA 0.738 5.086 4.340 0.013 0.000 0.284 246 L C 0.038 176.991 176.870 0.138 0.000 1.023 246 L CA -0.304 54.565 54.840 0.047 0.000 0.810 246 L CB 1.281 43.148 42.059 -0.320 0.000 1.231 246 L HN 0.748 nan 8.230 nan 0.000 0.423 247 R N 4.294 124.842 120.500 0.080 0.000 2.437 247 R HA 0.713 5.061 4.340 0.013 0.000 0.310 247 R C -1.872 174.286 176.300 -0.237 0.000 0.955 247 R CA -0.655 55.391 56.100 -0.091 0.000 0.851 247 R CB 1.653 31.786 30.300 -0.277 0.000 1.161 247 R HN 0.591 nan 8.270 nan 0.000 0.446 248 V N 4.137 123.888 119.914 -0.272 0.000 2.394 248 V HA 0.311 4.439 4.120 0.013 0.000 0.282 248 V C -0.281 175.531 176.094 -0.471 0.000 1.031 248 V CA -0.458 61.600 62.300 -0.402 0.000 0.881 248 V CB 1.446 32.916 31.823 -0.588 0.000 0.982 248 V HN 0.804 nan 8.190 nan 0.000 0.451 249 E N 4.993 124.927 120.200 -0.442 0.000 2.191 249 E HA 0.648 5.005 4.350 0.013 0.000 0.263 249 E C -1.658 174.712 176.600 -0.383 0.000 0.881 249 E CA -0.572 55.575 56.400 -0.421 0.000 0.757 249 E CB 1.541 31.012 29.700 -0.381 0.000 1.147 249 E HN 0.592 nan 8.360 nan 0.000 0.414 250 L N 3.134 124.109 121.223 -0.412 0.000 2.362 250 L HA 0.564 4.912 4.340 0.013 0.000 0.271 250 L C -0.323 176.458 176.870 -0.148 0.000 1.002 250 L CA -0.795 53.881 54.840 -0.273 0.000 0.818 250 L CB 2.080 43.972 42.059 -0.277 0.000 1.298 250 L HN 0.545 nan 8.230 nan 0.000 0.420 251 E N 1.131 121.328 120.200 -0.005 0.000 2.234 251 E HA 0.238 4.596 4.350 0.013 0.000 0.266 251 E C -1.378 175.295 176.600 0.122 0.000 0.877 251 E CA -0.732 55.703 56.400 0.058 0.000 0.758 251 E CB 1.980 31.640 29.700 -0.067 0.000 1.170 251 E HN 0.486 nan 8.360 nan 0.000 0.415 252 D N 2.150 122.690 120.400 0.234 0.000 2.384 252 D HA 0.025 4.673 4.640 0.013 0.000 0.244 252 D C 0.121 176.448 176.300 0.044 0.000 1.251 252 D CA 0.069 54.187 54.000 0.196 0.000 0.961 252 D CB 0.475 41.368 40.800 0.155 0.000 1.116 252 D HN 0.552 nan 8.370 nan 0.000 0.484 253 W N 0.010 121.431 121.300 0.203 0.000 3.290 253 W HA 0.163 4.831 4.660 0.013 0.000 0.287 253 W C 1.317 177.895 176.519 0.098 0.000 1.288 253 W CA -0.267 57.151 57.345 0.122 0.000 1.725 253 W CB 0.198 29.714 29.460 0.093 0.000 1.103 253 W HN 0.217 nan 8.180 nan 0.000 0.670 254 N N -0.469 118.376 118.700 0.241 0.000 2.204 254 N HA 0.120 4.868 4.740 0.013 0.000 0.219 254 N C 1.457 177.025 175.510 0.097 0.000 1.151 254 N CA 0.892 54.031 53.050 0.149 0.000 0.867 254 N CB 0.990 39.540 38.487 0.105 0.000 1.043 254 N HN 0.198 nan 8.380 nan 0.000 0.516 255 G N 1.440 110.289 108.800 0.081 0.000 2.253 255 G HA2 -0.298 3.670 3.960 0.013 0.000 0.251 255 G HA3 -0.298 3.670 3.960 0.013 0.000 0.251 255 G C 0.271 175.214 174.900 0.072 0.000 0.998 255 G CA -0.259 44.873 45.100 0.053 0.000 0.621 255 G HN 0.295 nan 8.290 nan 0.000 0.524 256 R N 1.813 122.387 120.500 0.124 0.000 2.442 256 R HA 0.462 4.809 4.340 0.013 0.000 0.291 256 R C 0.186 176.640 176.300 0.257 0.000 1.069 256 R CA 0.946 57.162 56.100 0.194 0.000 1.022 256 R CB 0.414 30.872 30.300 0.264 0.000 0.976 256 R HN 0.370 nan 8.270 nan 0.000 0.443 257 T N -0.359 114.254 114.554 0.098 0.000 2.855 257 T HA 0.542 4.900 4.350 0.013 0.000 0.281 257 T C -0.173 174.365 174.700 -0.269 0.000 1.007 257 T CA -0.985 61.072 62.100 -0.072 0.000 1.009 257 T CB 1.798 70.602 68.868 -0.108 0.000 0.983 257 T HN 0.586 nan 8.240 nan 0.000 0.455 258 S N 0.762 116.093 115.700 -0.615 0.000 2.627 258 S HA 0.920 5.397 4.470 0.013 0.000 0.283 258 S C -0.520 173.695 174.600 -0.642 0.000 1.127 258 S CA -0.832 56.907 58.200 -0.768 0.000 0.863 258 S CB 1.869 64.152 63.200 -1.527 0.000 1.121 258 S HN 1.200 nan 8.310 nan 0.000 0.479 259 T N -2.305 111.949 114.554 -0.501 0.000 2.883 259 T HA 0.887 5.245 4.350 0.013 0.000 0.296 259 T C -0.857 173.653 174.700 -0.318 0.000 1.117 259 T CA -0.723 61.126 62.100 -0.418 0.000 1.006 259 T CB 1.408 70.082 68.868 -0.324 0.000 1.191 259 T HN 1.858 nan 8.240 nan 0.000 0.508 260 A N 1.535 124.189 122.820 -0.277 0.000 2.429 260 A HA 0.668 4.996 4.320 0.013 0.000 0.289 260 A C -1.612 175.870 177.584 -0.169 0.000 1.043 260 A CA -0.812 51.167 52.037 -0.096 0.000 0.722 260 A CB 1.208 20.266 19.000 0.096 0.000 1.243 260 A HN 0.772 nan 8.150 nan 0.000 0.415 261 D N 0.811 121.011 120.400 -0.332 0.000 2.185 261 D HA 0.598 5.246 4.640 0.013 0.000 0.247 261 D C -1.336 174.665 176.300 -0.499 0.000 1.027 261 D CA 0.468 54.309 54.000 -0.265 0.000 0.861 261 D CB 1.262 41.953 40.800 -0.183 0.000 1.202 261 D HN 0.416 nan 8.370 nan 0.000 0.453 262 Y N 0.144 120.432 120.300 -0.020 0.000 2.338 262 Y HA 0.513 5.070 4.550 0.012 0.000 0.333 262 Y C 0.271 176.159 175.900 -0.021 0.000 0.968 262 Y CA -1.124 56.951 58.100 -0.042 0.000 1.123 262 Y CB 1.814 40.224 38.460 -0.083 0.000 1.165 262 Y HN 0.382 nan 8.280 nan 0.000 0.452 263 A N 3.325 126.064 122.820 -0.134 0.000 2.363 263 A HA 0.572 4.900 4.320 0.013 0.000 0.270 263 A C 0.164 177.617 177.584 -0.218 0.000 1.121 263 A CA -0.543 51.257 52.037 -0.396 0.000 0.800 263 A CB -0.024 18.235 19.000 -1.236 0.000 1.052 263 A HN 0.968 nan 8.150 nan 0.000 0.493 264 M N 0.753 120.254 119.600 -0.166 0.000 2.399 264 M HA -0.176 4.311 4.480 0.013 0.000 0.191 264 M C -0.420 175.986 176.300 0.177 0.000 0.732 264 M CA 0.639 55.939 55.300 0.000 0.000 0.512 264 M CB -1.730 30.824 32.600 -0.077 0.000 1.191 264 M HN 0.683 nan 8.290 nan 0.000 0.894 265 F N 1.650 121.679 119.950 0.132 0.000 2.456 265 F HA 0.590 5.124 4.527 0.012 0.000 0.358 265 F C 0.391 176.242 175.800 0.086 0.000 1.095 265 F CA 0.178 58.263 58.000 0.142 0.000 1.216 265 F CB 0.492 39.595 39.000 0.173 0.000 1.125 265 F HN 0.174 nan 8.300 nan 0.000 0.549 266 K N 4.587 124.522 120.400 -0.776 0.000 2.508 266 K HA 0.661 4.988 4.320 0.013 0.000 0.260 266 K C -1.800 174.343 176.600 -0.762 0.000 0.949 266 K CA -1.124 54.780 56.287 -0.638 0.000 0.834 266 K CB 2.733 35.093 32.500 -0.233 0.000 1.365 266 K HN 0.391 nan 8.250 nan 0.000 0.437 267 V N 1.623 121.271 119.914 -0.443 0.000 2.483 267 V HA 0.401 4.529 4.120 0.013 0.000 0.297 267 V C 0.392 176.549 176.094 0.104 0.000 1.027 267 V CA -0.736 61.455 62.300 -0.182 0.000 0.855 267 V CB 1.622 33.399 31.823 -0.077 0.000 0.995 267 V HN 0.958 nan 8.190 nan 0.000 0.424 268 G N 5.961 114.797 108.800 0.060 0.000 2.653 268 G HA2 0.470 4.438 3.960 0.013 0.000 0.265 268 G HA3 0.470 4.438 3.960 0.013 0.000 0.265 268 G C -2.430 172.287 174.900 -0.304 0.000 1.237 268 G CA -0.843 44.248 45.100 -0.015 0.000 0.946 268 G HN 0.542 nan 8.290 nan 0.000 0.522 269 P HA 0.125 nan 4.420 nan 0.000 0.277 269 P C 0.410 177.245 177.300 -0.774 0.000 1.271 269 P CA -0.256 62.325 63.100 -0.865 0.000 0.795 269 P CB 1.492 32.871 31.700 -0.535 0.000 1.101 270 E N 0.547 120.221 120.200 -0.878 0.000 2.110 270 E HA -0.183 4.175 4.350 0.013 0.000 0.193 270 E C 1.926 178.320 176.600 -0.343 0.000 0.988 270 E CA 1.296 57.177 56.400 -0.864 0.000 0.804 270 E CB -0.563 28.882 29.700 -0.425 0.000 0.745 270 E HN 0.452 nan 8.360 nan 0.000 0.458 271 A N 0.905 123.581 122.820 -0.240 0.000 1.986 271 A HA -0.203 4.125 4.320 0.013 0.000 0.220 271 A C 1.744 179.256 177.584 -0.120 0.000 1.171 271 A CA 1.862 53.817 52.037 -0.136 0.000 0.640 271 A CB -0.256 18.682 19.000 -0.103 0.000 0.811 271 A HN 0.283 nan 8.150 nan 0.000 0.451 272 D N -0.967 119.345 120.400 -0.148 0.000 2.491 272 D HA 0.154 4.802 4.640 0.013 0.000 0.228 272 D C -0.204 176.080 176.300 -0.027 0.000 1.183 272 D CA -0.114 53.838 54.000 -0.080 0.000 0.827 272 D CB -0.192 40.565 40.800 -0.072 0.000 0.989 272 D HN 0.040 nan 8.370 nan 0.000 0.494 273 K N 0.524 120.909 120.400 -0.024 0.000 3.071 273 K HA -0.269 4.059 4.320 0.013 0.000 0.262 273 K C -0.482 176.337 176.600 0.366 0.000 0.977 273 K CA 0.367 56.784 56.287 0.216 0.000 0.721 273 K CB -2.810 29.822 32.500 0.220 0.000 1.293 273 K HN 0.489 nan 8.250 nan 0.000 0.475 274 Y N -1.656 118.759 120.300 0.192 0.000 3.037 274 Y HA -0.327 4.230 4.550 0.013 0.000 0.204 274 Y C 1.106 177.197 175.900 0.317 0.000 1.275 274 Y CA 1.239 59.429 58.100 0.150 0.000 1.066 274 Y CB -1.570 36.916 38.460 0.042 0.000 1.305 274 Y HN 0.387 nan 8.280 nan 0.000 0.499 275 R N 1.114 121.785 120.500 0.284 0.000 2.623 275 R HA 0.306 4.654 4.340 0.013 0.000 0.271 275 R C -0.116 176.198 176.300 0.023 0.000 1.043 275 R CA -0.540 55.686 56.100 0.210 0.000 1.083 275 R CB 0.407 30.751 30.300 0.073 0.000 0.974 275 R HN 0.364 nan 8.270 nan 0.000 0.436 276 L N 4.173 125.267 121.223 -0.215 0.000 2.275 276 L HA 0.414 4.761 4.340 0.013 0.000 0.288 276 L C -0.917 175.741 176.870 -0.353 0.000 1.046 276 L CA 0.285 54.771 54.840 -0.590 0.000 0.805 276 L CB 1.679 42.942 42.059 -1.327 0.000 1.193 276 L HN 0.862 nan 8.230 nan 0.000 0.426 277 T N 1.980 116.350 114.554 -0.307 0.000 2.916 277 T HA 0.730 5.087 4.350 0.013 0.000 0.305 277 T C -0.937 173.732 174.700 -0.052 0.000 1.119 277 T CA -0.568 61.409 62.100 -0.205 0.000 1.008 277 T CB 1.362 70.131 68.868 -0.165 0.000 1.129 277 T HN 0.692 nan 8.240 nan 0.000 0.480 278 Y N -0.341 119.940 120.300 -0.030 0.000 2.597 278 Y HA 0.846 5.403 4.550 0.012 0.000 0.340 278 Y C 0.775 176.730 175.900 0.091 0.000 1.097 278 Y CA -1.169 56.973 58.100 0.070 0.000 1.037 278 Y CB 0.959 39.550 38.460 0.217 0.000 1.305 278 Y HN 0.748 nan 8.280 nan 0.000 0.463 279 A N 1.782 124.743 122.820 0.235 0.000 1.843 279 A HA 0.261 4.589 4.320 0.013 0.000 0.213 279 A C -0.180 177.656 177.584 0.420 0.000 1.202 279 A CA 1.986 54.149 52.037 0.211 0.000 0.607 279 A CB -0.622 18.482 19.000 0.174 0.000 0.847 279 A HN 1.086 nan 8.150 nan 0.000 0.445 280 Y N -5.146 115.413 120.300 0.431 0.000 2.624 280 Y HA 0.604 5.162 4.550 0.012 0.000 0.334 280 Y C -0.848 175.361 175.900 0.514 0.000 1.155 280 Y CA -2.432 55.948 58.100 0.466 0.000 1.046 280 Y CB 0.278 38.885 38.460 0.246 0.000 1.316 280 Y HN 0.152 nan 8.280 nan 0.000 0.457 281 F N 2.728 122.948 119.950 0.450 0.000 2.467 281 F HA 0.591 5.127 4.527 0.015 0.000 0.362 281 F C 0.684 176.573 175.800 0.148 0.000 1.090 281 F CA -0.164 57.868 58.000 0.053 0.000 1.202 281 F CB 1.424 40.469 39.000 0.075 0.000 1.113 281 F HN 0.801 nan 8.300 nan 0.000 0.541 282 A N 4.464 126.947 122.820 -0.562 0.000 2.275 282 A HA 0.585 4.913 4.320 0.013 0.000 0.212 282 A C 0.972 178.195 177.584 -0.603 0.000 1.201 282 A CA 0.545 52.386 52.037 -0.327 0.000 0.843 282 A CB -1.118 17.795 19.000 -0.145 0.000 0.873 282 A HN 1.719 nan 8.150 nan 0.000 0.492 283 G N -2.779 105.118 108.800 -1.505 0.000 2.423 283 G HA2 0.543 4.511 3.960 0.013 0.000 0.684 283 G HA3 0.543 4.511 3.960 0.013 0.000 0.684 283 G C 0.064 174.576 174.900 -0.646 0.000 1.309 283 G CA -0.244 44.265 45.100 -0.984 0.000 0.950 283 G HN 2.309 nan 8.290 nan 0.000 0.587 284 G N -0.639 108.046 108.800 -0.191 0.000 2.379 284 G HA2 0.534 4.502 3.960 0.013 0.000 0.609 284 G HA3 0.534 4.502 3.960 0.013 0.000 0.609 284 G C 0.185 175.105 174.900 0.033 0.000 1.484 284 G CA 0.603 45.651 45.100 -0.087 0.000 0.921 284 G HN 1.906 nan 8.290 nan 0.000 0.658 285 D N -0.156 120.205 120.400 -0.065 0.000 2.371 285 D HA 0.149 4.797 4.640 0.013 0.000 0.221 285 D C 2.030 178.255 176.300 -0.125 0.000 0.986 285 D CA 1.405 55.372 54.000 -0.056 0.000 0.899 285 D CB -0.117 40.640 40.800 -0.072 0.000 0.902 285 D HN 0.946 nan 8.370 nan 0.000 0.530 286 A N 0.220 122.911 122.820 -0.215 0.000 2.119 286 A HA 0.475 4.802 4.320 0.013 0.000 0.216 286 A C 1.407 179.154 177.584 0.271 0.000 1.152 286 A CA 0.774 52.671 52.037 -0.234 0.000 0.708 286 A CB -0.660 18.046 19.000 -0.491 0.000 0.805 286 A HN 0.643 nan 8.150 nan 0.000 0.460 287 G N -0.753 108.210 108.800 0.271 0.000 2.781 287 G HA2 -0.081 3.886 3.960 0.013 0.000 0.683 287 G HA3 -0.081 3.886 3.960 0.013 0.000 0.683 287 G C -0.727 174.200 174.900 0.045 0.000 1.390 287 G CA -0.072 45.148 45.100 0.200 0.000 0.850 287 G HN 0.326 nan 8.290 nan 0.000 0.557 288 D N 0.872 120.983 120.400 -0.481 0.000 2.522 288 D HA 0.577 5.225 4.640 0.013 0.000 0.218 288 D C 1.367 177.551 176.300 -0.194 0.000 1.149 288 D CA 0.684 54.296 54.000 -0.648 0.000 0.981 288 D CB 0.342 40.470 40.800 -1.119 0.000 1.041 288 D HN 0.882 nan 8.370 nan 0.000 0.518 289 A N 3.067 125.690 122.820 -0.328 0.000 2.067 289 A HA -0.074 4.253 4.320 0.013 0.000 0.217 289 A C 1.560 179.117 177.584 -0.045 0.000 1.156 289 A CA 0.419 52.129 52.037 -0.546 0.000 0.683 289 A CB -0.443 17.581 19.000 -1.626 0.000 0.808 289 A HN 0.463 nan 8.150 nan 0.000 0.455 290 F N 0.330 120.285 119.950 0.009 0.000 2.451 290 F HA -0.061 4.473 4.527 0.012 0.000 0.299 290 F C 1.734 177.717 175.800 0.304 0.000 1.101 290 F CA 1.002 59.154 58.000 0.253 0.000 1.436 290 F CB -0.752 38.318 39.000 0.118 0.000 1.074 290 F HN 0.331 nan 8.300 nan 0.000 0.553 291 D N -0.525 120.110 120.400 0.393 0.000 2.363 291 D HA 0.243 4.891 4.640 0.013 0.000 0.220 291 D C 0.991 177.386 176.300 0.158 0.000 0.994 291 D CA 1.076 55.234 54.000 0.263 0.000 0.890 291 D CB 0.089 40.995 40.800 0.176 0.000 0.906 291 D HN 0.297 nan 8.370 nan 0.000 0.530 292 G N -0.915 107.989 108.800 0.174 0.000 2.663 292 G HA2 -0.015 3.953 3.960 0.013 0.000 0.686 292 G HA3 -0.015 3.953 3.960 0.013 0.000 0.686 292 G C -1.076 173.902 174.900 0.131 0.000 1.288 292 G CA -0.532 44.643 45.100 0.125 0.000 0.836 292 G HN 0.173 nan 8.290 nan 0.000 0.584 293 F N 0.432 120.296 119.950 -0.143 0.000 2.608 293 F HA 0.582 5.118 4.527 0.016 0.000 0.309 293 F C -0.781 174.802 175.800 -0.362 0.000 1.103 293 F CA -0.752 57.038 58.000 -0.350 0.000 0.954 293 F CB 2.359 40.947 39.000 -0.686 0.000 1.267 293 F HN 0.616 nan 8.300 nan 0.000 0.444 294 D N 4.254 124.109 120.400 -0.909 0.000 2.468 294 D HA 0.187 4.835 4.640 0.013 0.000 0.218 294 D C 0.410 176.446 176.300 -0.440 0.000 1.155 294 D CA 0.149 53.852 54.000 -0.495 0.000 0.924 294 D CB 0.029 40.581 40.800 -0.413 0.000 1.029 294 D HN 0.352 nan 8.370 nan 0.000 0.515 295 F N 1.993 122.000 119.950 0.095 0.000 2.407 295 F HA 0.175 4.707 4.527 0.007 0.000 0.299 295 F C 2.411 178.280 175.800 0.114 0.000 1.097 295 F CA 0.967 59.099 58.000 0.221 0.000 1.422 295 F CB 0.082 39.213 39.000 0.218 0.000 1.067 295 F HN 0.624 nan 8.300 nan 0.000 0.539 296 G N -0.410 108.516 108.800 0.210 0.000 2.176 296 G HA2 -0.262 3.706 3.960 0.013 0.000 0.232 296 G HA3 -0.262 3.706 3.960 0.013 0.000 0.232 296 G C 0.851 175.841 174.900 0.149 0.000 0.986 296 G CA 0.474 45.657 45.100 0.137 0.000 0.643 296 G HN 0.302 nan 8.290 nan 0.000 0.522 297 D N 0.270 120.785 120.400 0.192 0.000 2.137 297 D HA 0.108 4.756 4.640 0.013 0.000 0.202 297 D C 0.761 177.144 176.300 0.137 0.000 0.970 297 D CA 1.232 55.323 54.000 0.152 0.000 0.837 297 D CB 0.393 41.280 40.800 0.146 0.000 0.981 297 D HN 0.548 nan 8.370 nan 0.000 0.475 298 D N -1.455 119.043 120.400 0.164 0.000 2.732 298 D HA 0.150 4.798 4.640 0.013 0.000 0.229 298 D C -2.152 174.212 176.300 0.107 0.000 1.152 298 D CA -1.987 52.109 54.000 0.160 0.000 0.854 298 D CB 3.047 44.013 40.800 0.276 0.000 1.590 298 D HN -0.337 nan 8.370 nan 0.000 0.468 299 P HA -0.019 nan 4.420 nan 0.000 0.219 299 P C 0.672 177.933 177.300 -0.064 0.000 1.146 299 P CA 0.852 63.949 63.100 -0.004 0.000 0.808 299 P CB 0.299 31.992 31.700 -0.012 0.000 0.779 300 S N -0.726 114.901 115.700 -0.122 0.000 2.660 300 S HA 0.015 4.493 4.470 0.013 0.000 0.227 300 S C 1.041 175.415 174.600 -0.377 0.000 0.948 300 S CA 0.008 57.980 58.200 -0.381 0.000 0.948 300 S CB -0.728 61.981 63.200 -0.819 0.000 0.779 300 S HN 0.151 nan 8.310 nan 0.000 0.487 301 D N 2.740 123.120 120.400 -0.033 0.000 2.133 301 D HA -0.184 4.463 4.640 0.013 0.000 0.192 301 D C 1.833 178.187 176.300 0.092 0.000 1.001 301 D CA 1.325 55.414 54.000 0.148 0.000 0.844 301 D CB -0.077 40.830 40.800 0.178 0.000 0.944 301 D HN 0.351 nan 8.370 nan 0.000 0.447 302 K N -0.572 119.821 120.400 -0.012 0.000 2.063 302 K HA -0.148 4.180 4.320 0.013 0.000 0.208 302 K C 2.086 178.696 176.600 0.016 0.000 1.048 302 K CA 0.810 57.092 56.287 -0.009 0.000 0.928 302 K CB -0.385 32.086 32.500 -0.048 0.000 0.713 302 K HN 0.074 nan 8.250 nan 0.000 0.442 303 F N -0.170 119.665 119.950 -0.192 0.000 2.186 303 F HA -0.101 4.433 4.527 0.013 0.000 0.299 303 F C 1.255 177.021 175.800 -0.057 0.000 1.090 303 F CA 1.163 59.047 58.000 -0.194 0.000 1.307 303 F CB 0.017 38.804 39.000 -0.355 0.000 1.019 303 F HN -0.015 nan 8.300 nan 0.000 0.489 304 F N 0.006 120.025 119.950 0.114 0.000 2.558 304 F HA 0.016 4.548 4.527 0.009 0.000 0.298 304 F C 2.438 178.193 175.800 -0.074 0.000 1.119 304 F CA 1.187 59.197 58.000 0.017 0.000 1.451 304 F CB -1.485 37.560 39.000 0.076 0.000 1.091 304 F HN 0.050 nan 8.300 nan 0.000 0.563 305 T N -3.642 110.992 114.554 0.134 0.000 3.044 305 T HA 0.159 4.517 4.350 0.013 0.000 0.260 305 T C 0.804 175.438 174.700 -0.109 0.000 1.019 305 T CA 0.106 62.243 62.100 0.061 0.000 0.921 305 T CB -0.596 68.437 68.868 0.274 0.000 1.053 305 T HN 0.083 nan 8.240 nan 0.000 0.533 306 S N 0.947 116.570 115.700 -0.128 0.000 2.593 306 S HA 0.242 4.720 4.470 0.013 0.000 0.269 306 S C 0.410 174.826 174.600 -0.306 0.000 1.334 306 S CA -0.600 57.541 58.200 -0.098 0.000 1.015 306 S CB 0.406 63.568 63.200 -0.065 0.000 0.912 306 S HN 0.414 nan 8.310 nan 0.000 0.541 307 H N -0.322 118.782 119.070 0.057 0.000 3.058 307 H HA 0.273 4.837 4.556 0.014 0.000 0.258 307 H C 0.124 175.351 175.328 -0.169 0.000 1.015 307 H CA -0.299 55.705 56.048 -0.074 0.000 1.210 307 H CB -0.061 29.538 29.762 -0.271 0.000 1.481 307 H HN 0.547 nan 8.280 nan 0.000 0.492 308 N N 1.021 119.703 118.700 -0.030 0.000 2.447 308 N HA 0.001 4.749 4.740 0.013 0.000 0.263 308 N C 1.290 176.689 175.510 -0.185 0.000 1.226 308 N CA 1.487 54.410 53.050 -0.212 0.000 0.906 308 N CB 0.481 38.699 38.487 -0.449 0.000 1.060 308 N HN 0.615 nan 8.380 nan 0.000 0.468 309 G N 2.579 111.269 108.800 -0.184 0.000 2.176 309 G HA2 -0.234 3.734 3.960 0.013 0.000 0.253 309 G HA3 -0.234 3.734 3.960 0.013 0.000 0.253 309 G C 0.140 175.009 174.900 -0.052 0.000 0.979 309 G CA 0.065 45.096 45.100 -0.116 0.000 0.641 309 G HN 0.503 nan 8.290 nan 0.000 0.530 310 M N 1.000 120.583 119.600 -0.028 0.000 2.235 310 M HA 0.358 4.846 4.480 0.013 0.000 0.351 310 M C 0.901 177.334 176.300 0.223 0.000 1.178 310 M CA -0.019 55.328 55.300 0.079 0.000 1.143 310 M CB 0.732 33.403 32.600 0.118 0.000 1.530 310 M HN 0.321 nan 8.290 nan 0.000 0.461 311 Q N 0.631 120.567 119.800 0.227 0.000 2.318 311 Q HA 0.380 4.727 4.340 0.013 0.000 0.222 311 Q C -0.978 175.274 176.000 0.421 0.000 1.003 311 Q CA -0.403 55.596 55.803 0.326 0.000 0.936 311 Q CB 1.049 29.907 28.738 0.200 0.000 1.204 311 Q HN 0.495 nan 8.270 nan 0.000 0.524 312 F N 0.270 120.396 119.950 0.292 0.000 2.384 312 F HA 0.237 4.772 4.527 0.014 0.000 0.338 312 F C -0.299 175.610 175.800 0.181 0.000 1.103 312 F CA 0.220 58.237 58.000 0.028 0.000 1.157 312 F CB 1.129 40.081 39.000 -0.079 0.000 1.167 312 F HN 0.271 nan 8.300 nan 0.000 0.529 313 S N 2.008 117.517 115.700 -0.318 0.000 2.536 313 S HA 0.666 5.144 4.470 0.013 0.000 0.287 313 S C -0.680 173.780 174.600 -0.233 0.000 1.101 313 S CA -0.715 57.422 58.200 -0.105 0.000 0.950 313 S CB 1.852 64.993 63.200 -0.099 0.000 1.056 313 S HN 0.773 nan 8.310 nan 0.000 0.481 314 T N -0.794 113.768 114.554 0.014 0.000 2.887 314 T HA 0.484 4.842 4.350 0.013 0.000 0.292 314 T C 1.239 175.931 174.700 -0.014 0.000 1.087 314 T CA -1.048 61.045 62.100 -0.012 0.000 1.009 314 T CB 0.830 69.754 68.868 0.093 0.000 1.203 314 T HN 0.826 nan 8.240 nan 0.000 0.518 315 W N 1.666 123.002 121.300 0.060 0.000 2.350 315 W HA -0.086 4.582 4.660 0.012 0.000 0.289 315 W C 0.357 176.898 176.519 0.037 0.000 1.215 315 W CA 1.709 59.078 57.345 0.039 0.000 1.236 315 W CB -0.913 28.571 29.460 0.040 0.000 1.130 315 W HN 0.756 nan 8.180 nan 0.000 0.541 316 D N -0.531 119.413 120.400 -0.760 0.000 2.342 316 D HA -0.002 4.646 4.640 0.013 0.000 0.221 316 D C -0.124 175.968 176.300 -0.346 0.000 1.101 316 D CA 0.004 53.610 54.000 -0.657 0.000 0.837 316 D CB -0.873 39.219 40.800 -1.179 0.000 0.938 316 D HN 0.058 nan 8.370 nan 0.000 0.508 317 N N 1.071 119.623 118.700 -0.246 0.000 2.827 317 N HA 0.009 4.757 4.740 0.013 0.000 0.240 317 N C -1.861 173.543 175.510 -0.176 0.000 1.352 317 N CA -0.238 52.634 53.050 -0.297 0.000 0.760 317 N CB 0.982 39.142 38.487 -0.545 0.000 1.426 317 N HN -0.060 nan 8.380 nan 0.000 0.561 318 D N 1.392 121.715 120.400 -0.127 0.000 2.325 318 D HA 0.264 4.912 4.640 0.013 0.000 0.251 318 D C -0.117 176.140 176.300 -0.073 0.000 1.196 318 D CA 0.168 54.128 54.000 -0.066 0.000 0.866 318 D CB 0.524 41.300 40.800 -0.041 0.000 1.101 318 D HN 0.330 nan 8.370 nan 0.000 0.476 319 N N 3.180 121.859 118.700 -0.035 0.000 2.307 319 N HA 0.048 4.795 4.740 0.013 0.000 0.248 319 N C -0.522 175.001 175.510 0.022 0.000 1.322 319 N CA -0.341 52.700 53.050 -0.014 0.000 0.861 319 N CB 0.675 39.165 38.487 0.006 0.000 1.303 319 N HN 0.521 nan 8.380 nan 0.000 0.498 320 D N -0.035 120.380 120.400 0.026 0.000 2.478 320 D HA 0.164 4.811 4.640 0.013 0.000 0.274 320 D C 0.775 177.107 176.300 0.053 0.000 1.234 320 D CA -0.116 53.912 54.000 0.047 0.000 1.069 320 D CB 0.954 41.791 40.800 0.061 0.000 1.113 320 D HN -0.300 nan 8.370 nan 0.000 0.571 321 K N -1.056 119.385 120.400 0.068 0.000 2.440 321 K HA 0.156 4.484 4.320 0.013 0.000 0.206 321 K C -0.558 176.116 176.600 0.123 0.000 1.025 321 K CA -0.480 55.855 56.287 0.079 0.000 1.135 321 K CB -0.134 32.410 32.500 0.074 0.000 0.856 321 K HN 0.322 nan 8.250 nan 0.000 0.502 322 F N 1.555 121.457 119.950 -0.081 0.000 2.425 322 F HA 0.192 4.727 4.527 0.012 0.000 0.331 322 F C 1.138 176.890 175.800 -0.080 0.000 1.085 322 F CA -1.229 56.703 58.000 -0.113 0.000 1.028 322 F CB 1.586 40.508 39.000 -0.129 0.000 1.177 322 F HN -0.096 nan 8.300 nan 0.000 0.487 323 E N 2.347 122.233 120.200 -0.524 0.000 2.153 323 E HA 0.062 4.420 4.350 0.013 0.000 0.194 323 E C 1.317 177.436 176.600 -0.802 0.000 0.988 323 E CA 1.197 57.269 56.400 -0.546 0.000 0.811 323 E CB -0.237 29.218 29.700 -0.409 0.000 0.746 323 E HN 0.758 nan 8.360 nan 0.000 0.466 324 G N 0.051 107.781 108.800 -1.783 0.000 2.574 324 G HA2 0.129 4.097 3.960 0.013 0.000 0.248 324 G HA3 0.129 4.097 3.960 0.013 0.000 0.248 324 G C -0.414 174.256 174.900 -0.382 0.000 1.422 324 G CA -0.481 43.989 45.100 -1.049 0.000 1.051 324 G HN 0.067 nan 8.290 nan 0.000 0.560 325 N N -0.853 117.826 118.700 -0.035 0.000 2.626 325 N HA 0.160 4.908 4.740 0.013 0.000 0.249 325 N C 1.025 176.628 175.510 0.154 0.000 1.021 325 N CA -0.603 52.494 53.050 0.078 0.000 0.886 325 N CB 0.895 39.412 38.487 0.051 0.000 1.149 325 N HN 0.252 nan 8.380 nan 0.000 0.517 326 c N 2.014 120.729 118.600 0.191 0.000 2.413 326 c HA -0.125 4.453 4.570 0.013 0.000 0.276 326 c C 2.639 176.728 174.090 -0.001 0.000 1.236 326 c CA 1.422 57.775 56.329 0.040 0.000 1.735 326 c CB -1.242 41.252 42.510 -0.027 0.000 2.031 326 c HN 0.840 nan 8.230 nan 0.000 0.474 327 A N -0.108 122.728 122.820 0.027 0.000 1.940 327 A HA -0.249 4.079 4.320 0.013 0.000 0.219 327 A C 2.123 179.781 177.584 0.124 0.000 1.176 327 A CA 2.038 54.105 52.037 0.049 0.000 0.631 327 A CB -0.640 18.378 19.000 0.031 0.000 0.814 327 A HN 0.750 nan 8.150 nan 0.000 0.446 328 E N -0.228 120.058 120.200 0.143 0.000 2.072 328 E HA -0.247 4.111 4.350 0.013 0.000 0.190 328 E C 2.274 178.900 176.600 0.043 0.000 0.982 328 E CA 1.159 57.650 56.400 0.151 0.000 0.803 328 E CB -0.182 29.619 29.700 0.168 0.000 0.755 328 E HN 0.878 nan 8.360 nan 0.000 0.453 329 Q N 0.090 119.870 119.800 -0.034 0.000 2.167 329 Q HA -0.166 4.182 4.340 0.013 0.000 0.202 329 Q C 1.055 176.928 176.000 -0.211 0.000 0.970 329 Q CA 1.787 57.462 55.803 -0.213 0.000 0.855 329 Q CB 0.057 28.512 28.738 -0.471 0.000 0.911 329 Q HN 0.120 nan 8.270 nan 0.000 0.438 330 D N 0.312 120.660 120.400 -0.086 0.000 2.240 330 D HA 0.131 4.778 4.640 0.013 0.000 0.206 330 D C 0.419 176.781 176.300 0.104 0.000 0.963 330 D CA 1.386 55.408 54.000 0.036 0.000 0.863 330 D CB 0.371 41.216 40.800 0.076 0.000 0.973 330 D HN 0.499 nan 8.370 nan 0.000 0.501 331 G N 0.495 109.356 108.800 0.102 0.000 2.452 331 G HA2 -0.061 3.907 3.960 0.013 0.000 0.275 331 G HA3 -0.061 3.907 3.960 0.013 0.000 0.275 331 G C 0.107 175.118 174.900 0.186 0.000 1.131 331 G CA 0.450 45.622 45.100 0.121 0.000 1.031 331 G HN 0.601 nan 8.290 nan 0.000 0.511 332 S N -1.703 114.128 115.700 0.218 0.000 2.703 332 S HA 0.901 5.379 4.470 0.013 0.000 0.273 332 S C -0.135 174.518 174.600 0.089 0.000 1.178 332 S CA 0.027 58.380 58.200 0.256 0.000 0.838 332 S CB 1.549 64.926 63.200 0.295 0.000 1.178 332 S HN 1.898 nan 8.310 nan 0.000 0.494 333 G N 0.021 108.728 108.800 -0.155 0.000 2.544 333 G HA2 0.633 4.600 3.960 0.013 0.000 0.313 333 G HA3 0.633 4.600 3.960 0.013 0.000 0.313 333 G C -1.418 172.970 174.900 -0.854 0.000 1.316 333 G CA -0.638 43.890 45.100 -0.953 0.000 0.944 333 G HN 0.713 nan 8.290 nan 0.000 0.489 334 W N 2.772 123.126 121.300 -1.576 0.000 2.926 334 W HA 0.291 4.958 4.660 0.012 0.000 0.361 334 W C -1.340 174.527 176.519 -1.087 0.000 1.195 334 W CA -1.219 55.416 57.345 -1.183 0.000 1.177 334 W CB 1.136 30.440 29.460 -0.260 0.000 1.453 334 W HN 0.440 nan 8.180 nan 0.000 0.571 335 W N 5.063 125.948 121.300 -0.691 0.000 2.072 335 W HA 0.212 4.879 4.660 0.012 0.000 0.413 335 W C -0.004 176.545 176.519 0.051 0.000 0.865 335 W CA -0.195 56.975 57.345 -0.291 0.000 1.579 335 W CB -0.227 29.042 29.460 -0.319 0.000 1.720 335 W HN -0.123 nan 8.180 nan 0.000 0.301 336 M N 1.630 121.333 119.600 0.172 0.000 2.235 336 M HA 0.041 4.529 4.480 0.013 0.000 0.351 336 M C 0.952 177.307 176.300 0.091 0.000 1.178 336 M CA 0.294 55.709 55.300 0.192 0.000 1.143 336 M CB 1.039 33.680 32.600 0.068 0.000 1.530 336 M HN 0.248 nan 8.290 nan 0.000 0.461 337 N N 1.851 120.560 118.700 0.014 0.000 2.683 337 N HA 0.222 4.970 4.740 0.013 0.000 0.220 337 N C -0.434 175.043 175.510 -0.055 0.000 1.163 337 N CA 0.483 53.504 53.050 -0.048 0.000 1.149 337 N CB 0.891 39.292 38.487 -0.145 0.000 1.495 337 N HN 0.584 nan 8.380 nan 0.000 0.550 338 K N 0.434 120.760 120.400 -0.123 0.000 3.429 338 K HA 0.306 4.634 4.320 0.013 0.000 0.166 338 K C -0.790 175.583 176.600 -0.378 0.000 1.079 338 K CA -0.180 55.939 56.287 -0.280 0.000 0.750 338 K CB -0.418 31.910 32.500 -0.287 0.000 0.883 338 K HN 0.387 nan 8.250 nan 0.000 0.549 339 c N -0.159 118.167 118.600 -0.458 0.000 2.735 339 c HA 0.271 4.848 4.570 0.013 0.000 0.444 339 c C -0.030 173.909 174.090 -0.253 0.000 1.331 339 c CA 0.039 56.093 56.329 -0.458 0.000 2.225 339 c CB -0.123 41.958 42.510 -0.716 0.000 2.917 339 c HN 0.824 nan 8.230 nan 0.000 0.567 340 H N -2.499 116.610 119.070 0.065 0.000 3.060 340 H HA 0.632 5.196 4.556 0.014 0.000 0.330 340 H C -0.330 175.231 175.328 0.388 0.000 1.305 340 H CA -0.187 56.040 56.048 0.299 0.000 1.209 340 H CB 0.512 30.441 29.762 0.280 0.000 1.913 340 H HN -0.103 nan 8.280 nan 0.000 0.534 341 A N 1.480 124.746 122.820 0.743 0.000 2.138 341 A HA 0.599 4.927 4.320 0.013 0.000 0.203 341 A C 0.958 178.674 177.584 0.221 0.000 1.286 341 A CA 0.547 52.883 52.037 0.499 0.000 0.929 341 A CB 0.069 19.253 19.000 0.307 0.000 0.975 341 A HN 1.090 nan 8.150 nan 0.000 0.480 342 G N -0.459 108.524 108.800 0.306 0.000 2.702 342 G HA2 0.523 4.491 3.960 0.013 0.000 0.295 342 G HA3 0.523 4.491 3.960 0.013 0.000 0.295 342 G C -1.280 173.812 174.900 0.320 0.000 1.446 342 G CA -0.125 44.994 45.100 0.032 0.000 0.983 342 G HN 0.349 nan 8.290 nan 0.000 0.520 343 H N 4.030 123.024 119.070 -0.127 0.000 3.177 343 H HA 0.208 4.772 4.556 0.013 0.000 0.314 343 H C -0.117 174.765 175.328 -0.743 0.000 1.059 343 H CA -0.668 54.872 56.048 -0.847 0.000 1.515 343 H CB 1.297 30.546 29.762 -0.855 0.000 1.672 343 H HN 0.368 nan 8.280 nan 0.000 0.514 344 L N 2.991 123.544 121.223 -1.118 0.000 2.567 344 L HA 0.105 4.453 4.340 0.013 0.000 0.225 344 L C 0.709 177.184 176.870 -0.658 0.000 1.119 344 L CA 0.125 54.608 54.840 -0.593 0.000 0.871 344 L CB -0.072 41.913 42.059 -0.124 0.000 1.036 344 L HN 0.428 nan 8.230 nan 0.000 0.459 345 N N 0.800 118.942 118.700 -0.931 0.000 2.279 345 N HA 0.124 4.872 4.740 0.013 0.000 0.226 345 N C 0.763 175.947 175.510 -0.543 0.000 1.126 345 N CA 0.053 52.792 53.050 -0.519 0.000 0.846 345 N CB 0.528 39.037 38.487 0.036 0.000 1.050 345 N HN 0.188 nan 8.380 nan 0.000 0.502 346 G N -0.631 107.672 108.800 -0.829 0.000 2.553 346 G HA2 0.296 4.264 3.960 0.013 0.000 0.278 346 G HA3 0.296 4.264 3.960 0.013 0.000 0.278 346 G C -0.165 174.599 174.900 -0.227 0.000 1.349 346 G CA -0.375 44.434 45.100 -0.485 0.000 1.037 346 G HN 0.015 nan 8.290 nan 0.000 0.508 347 V N -0.051 119.767 119.914 -0.159 0.000 2.637 347 V HA 0.054 4.182 4.120 0.013 0.000 0.296 347 V C -0.349 175.558 176.094 -0.312 0.000 1.046 347 V CA -0.201 61.960 62.300 -0.232 0.000 1.066 347 V CB 0.939 32.546 31.823 -0.361 0.000 0.968 347 V HN 0.491 nan 8.190 nan 0.000 0.483 348 Y N 5.868 125.971 120.300 -0.328 0.000 2.613 348 Y HA 0.291 4.850 4.550 0.014 0.000 0.354 348 Y C -0.270 175.452 175.900 -0.296 0.000 1.063 348 Y CA -0.265 57.708 58.100 -0.213 0.000 1.384 348 Y CB -0.163 38.238 38.460 -0.099 0.000 1.199 348 Y HN 0.561 nan 8.280 nan 0.000 0.517 349 Y N 4.066 124.179 120.300 -0.313 0.000 2.365 349 Y HA 0.151 4.710 4.550 0.014 0.000 0.340 349 Y C 0.584 176.272 175.900 -0.354 0.000 1.016 349 Y CA -0.372 57.549 58.100 -0.299 0.000 1.196 349 Y CB 0.573 38.773 38.460 -0.434 0.000 1.167 349 Y HN 0.464 nan 8.280 nan 0.000 0.509 350 Q N 1.869 121.599 119.800 -0.116 0.000 2.337 350 Q HA 0.286 4.634 4.340 0.013 0.000 0.270 350 Q C 0.995 176.549 176.000 -0.743 0.000 1.002 350 Q CA 1.114 56.745 55.803 -0.287 0.000 0.888 350 Q CB 0.475 29.177 28.738 -0.060 0.000 1.222 350 Q HN 1.089 nan 8.270 nan 0.000 0.400 351 G N 2.318 110.086 108.800 -1.721 0.000 2.241 351 G HA2 -0.324 3.644 3.960 0.013 0.000 0.244 351 G HA3 -0.324 3.644 3.960 0.013 0.000 0.244 351 G C 0.728 174.654 174.900 -1.622 0.000 0.998 351 G CA 0.312 44.546 45.100 -1.443 0.000 0.621 351 G HN 1.560 nan 8.290 nan 0.000 0.519 352 G N -1.208 106.624 108.800 -1.612 0.000 4.365 352 G HA2 -0.132 3.836 3.960 0.013 0.000 0.214 352 G HA3 -0.132 3.836 3.960 0.013 0.000 0.214 352 G C 0.632 175.105 174.900 -0.712 0.000 1.450 352 G CA 0.871 45.231 45.100 -1.234 0.000 0.937 352 G HN 1.784 nan 8.290 nan 0.000 0.625 353 T N 2.602 116.885 114.554 -0.451 0.000 2.902 353 T HA 0.526 4.884 4.350 0.013 0.000 0.301 353 T C -0.112 174.574 174.700 -0.024 0.000 1.012 353 T CA 1.245 63.281 62.100 -0.106 0.000 1.151 353 T CB 0.517 69.357 68.868 -0.047 0.000 0.946 353 T HN 1.208 nan 8.240 nan 0.000 0.542 354 Y N 0.039 120.223 120.300 -0.193 0.000 2.728 354 Y HA 0.795 5.354 4.550 0.015 0.000 0.330 354 Y C -0.394 175.388 175.900 -0.196 0.000 1.234 354 Y CA -1.601 56.328 58.100 -0.285 0.000 1.070 354 Y CB 0.855 38.891 38.460 -0.707 0.000 1.300 354 Y HN 0.679 nan 8.280 nan 0.000 0.467 355 S N -0.480 114.961 115.700 -0.430 0.000 2.776 355 S HA 0.371 4.849 4.470 0.013 0.000 0.292 355 S C 0.109 174.171 174.600 -0.896 0.000 1.187 355 S CA -0.729 56.940 58.200 -0.885 0.000 0.834 355 S CB 1.936 64.772 63.200 -0.607 0.000 1.199 355 S HN 0.902 nan 8.310 nan 0.000 0.514 356 K N -0.173 119.511 120.400 -1.192 0.000 2.280 356 K HA 0.017 4.345 4.320 0.013 0.000 0.202 356 K C 1.888 178.310 176.600 -0.297 0.000 1.047 356 K CA 1.181 57.079 56.287 -0.648 0.000 0.942 356 K CB -0.659 31.516 32.500 -0.541 0.000 0.739 356 K HN 0.676 nan 8.250 nan 0.000 0.457 357 A N 0.143 122.784 122.820 -0.298 0.000 2.016 357 A HA -0.040 4.288 4.320 0.013 0.000 0.217 357 A C 1.989 179.522 177.584 -0.085 0.000 1.162 357 A CA 1.219 53.156 52.037 -0.167 0.000 0.662 357 A CB -0.190 18.710 19.000 -0.166 0.000 0.812 357 A HN 0.262 nan 8.150 nan 0.000 0.450 358 S N -0.545 115.119 115.700 -0.061 0.000 2.370 358 S HA -0.082 4.396 4.470 0.013 0.000 0.226 358 S C 1.350 176.018 174.600 0.114 0.000 1.033 358 S CA 1.493 59.727 58.200 0.056 0.000 1.011 358 S CB -0.429 62.842 63.200 0.117 0.000 0.852 358 S HN 0.765 nan 8.310 nan 0.000 0.457 359 T N 0.425 115.046 114.554 0.112 0.000 2.925 359 T HA 0.379 4.736 4.350 0.013 0.000 0.285 359 T C -2.329 172.374 174.700 0.005 0.000 1.021 359 T CA -2.111 60.055 62.100 0.110 0.000 1.042 359 T CB 1.381 70.365 68.868 0.193 0.000 1.037 359 T HN -0.177 nan 8.240 nan 0.000 0.481 360 P HA 0.035 nan 4.420 nan 0.000 0.216 360 P C 1.219 178.444 177.300 -0.124 0.000 1.153 360 P CA 0.905 63.975 63.100 -0.049 0.000 0.848 360 P CB 0.193 31.881 31.700 -0.021 0.000 0.787 361 N N -1.732 116.820 118.700 -0.246 0.000 2.353 361 N HA 0.031 4.778 4.740 0.013 0.000 0.185 361 N C 0.896 176.109 175.510 -0.496 0.000 1.098 361 N CA 0.956 53.719 53.050 -0.478 0.000 0.872 361 N CB 0.128 38.055 38.487 -0.934 0.000 0.970 361 N HN 0.073 nan 8.380 nan 0.000 0.467 362 G N 1.152 109.787 108.800 -0.275 0.000 2.198 362 G HA2 -0.274 3.693 3.960 0.013 0.000 0.257 362 G HA3 -0.274 3.693 3.960 0.013 0.000 0.257 362 G C -0.465 174.510 174.900 0.125 0.000 1.042 362 G CA -0.063 44.993 45.100 -0.074 0.000 0.791 362 G HN 0.268 nan 8.290 nan 0.000 0.502 363 Y N 0.945 121.395 120.300 0.250 0.000 2.411 363 Y HA 0.358 4.915 4.550 0.011 0.000 0.333 363 Y C 1.086 177.179 175.900 0.322 0.000 1.186 363 Y CA -1.027 57.214 58.100 0.235 0.000 1.381 363 Y CB 0.657 39.224 38.460 0.178 0.000 1.273 363 Y HN 0.330 nan 8.280 nan 0.000 0.546 364 D N 1.176 121.741 120.400 0.276 0.000 2.741 364 D HA -0.007 4.641 4.640 0.013 0.000 0.233 364 D C 0.036 176.449 176.300 0.188 0.000 1.160 364 D CA -0.457 53.517 54.000 -0.043 0.000 1.003 364 D CB -0.807 39.545 40.800 -0.747 0.000 1.064 364 D HN 0.558 nan 8.370 nan 0.000 0.503 365 N N 0.083 118.987 118.700 0.341 0.000 2.295 365 N HA 0.096 4.844 4.740 0.013 0.000 0.221 365 N C 0.678 176.272 175.510 0.140 0.000 1.129 365 N CA -0.560 52.637 53.050 0.245 0.000 0.836 365 N CB 0.196 38.849 38.487 0.277 0.000 1.040 365 N HN 0.251 nan 8.380 nan 0.000 0.494 366 G N 0.245 109.085 108.800 0.066 0.000 2.508 366 G HA2 0.460 4.428 3.960 0.013 0.000 0.278 366 G HA3 0.460 4.428 3.960 0.013 0.000 0.278 366 G C -0.195 174.608 174.900 -0.162 0.000 1.389 366 G CA -0.812 44.235 45.100 -0.089 0.000 1.050 366 G HN 0.278 nan 8.290 nan 0.000 0.522 367 I N 1.414 121.881 120.570 -0.171 0.000 2.260 367 I HA 0.236 4.414 4.170 0.013 0.000 0.297 367 I C 0.183 176.275 176.117 -0.042 0.000 1.143 367 I CA 0.119 61.293 61.300 -0.211 0.000 1.271 367 I CB -0.239 37.648 38.000 -0.188 0.000 1.461 367 I HN 0.292 nan 8.210 nan 0.000 0.530 368 I N 2.432 122.983 120.570 -0.033 0.000 2.797 368 I HA 0.583 4.761 4.170 0.013 0.000 0.307 368 I C -1.176 175.097 176.117 0.259 0.000 1.033 368 I CA -0.618 60.753 61.300 0.117 0.000 1.071 368 I CB 2.787 40.818 38.000 0.052 0.000 1.255 368 I HN 0.599 nan 8.210 nan 0.000 0.445 369 W N 5.130 126.479 121.300 0.083 0.000 2.409 369 W HA 0.446 5.116 4.660 0.016 0.000 0.285 369 W C 0.265 176.816 176.519 0.054 0.000 1.030 369 W CA -0.460 56.942 57.345 0.095 0.000 1.330 369 W CB 2.072 31.611 29.460 0.133 0.000 1.236 369 W HN 0.922 nan 8.180 nan 0.000 0.341 370 A N 1.806 124.496 122.820 -0.216 0.000 2.042 370 A HA -0.281 4.047 4.320 0.013 0.000 0.222 370 A C 1.888 179.130 177.584 -0.569 0.000 1.167 370 A CA 2.843 54.599 52.037 -0.469 0.000 0.649 370 A CB -0.654 17.859 19.000 -0.812 0.000 0.809 370 A HN 0.552 nan 8.150 nan 0.000 0.457 371 T N -6.304 108.058 114.554 -0.320 0.000 3.113 371 T HA -0.040 4.318 4.350 0.013 0.000 0.256 371 T C 1.244 176.087 174.700 0.238 0.000 1.131 371 T CA 0.991 63.075 62.100 -0.028 0.000 1.074 371 T CB -0.137 68.748 68.868 0.029 0.000 0.944 371 T HN 0.636 nan 8.240 nan 0.000 0.516 372 W N 1.504 122.858 121.300 0.089 0.000 2.952 372 W HA 0.466 5.133 4.660 0.013 0.000 0.251 372 W C -0.144 176.388 176.519 0.022 0.000 1.144 372 W CA -0.069 57.341 57.345 0.108 0.000 1.551 372 W CB 0.731 30.307 29.460 0.193 0.000 0.978 372 W HN -0.166 nan 8.180 nan 0.000 0.648 373 K N -0.163 120.240 120.400 0.006 0.000 2.466 373 K HA 0.262 4.590 4.320 0.013 0.000 0.260 373 K C -0.439 176.132 176.600 -0.048 0.000 1.011 373 K CA -0.694 55.484 56.287 -0.182 0.000 0.871 373 K CB 1.009 33.344 32.500 -0.274 0.000 1.404 373 K HN -0.292 nan 8.250 nan 0.000 0.450 374 T N 0.395 114.933 114.554 -0.026 0.000 2.903 374 T HA 0.015 4.373 4.350 0.013 0.000 0.314 374 T C 1.417 176.127 174.700 0.017 0.000 1.078 374 T CA 0.080 62.198 62.100 0.029 0.000 1.114 374 T CB 0.424 69.349 68.868 0.095 0.000 0.987 374 T HN 0.611 nan 8.240 nan 0.000 0.548 375 R N 1.751 122.184 120.500 -0.113 0.000 2.293 375 R HA -0.054 4.294 4.340 0.013 0.000 0.219 375 R C 0.809 176.748 176.300 -0.602 0.000 1.091 375 R CA 1.136 57.027 56.100 -0.348 0.000 1.004 375 R CB -0.289 29.646 30.300 -0.609 0.000 0.865 375 R HN 0.744 nan 8.270 nan 0.000 0.469 376 W N -0.040 121.188 121.300 -0.121 0.000 3.194 376 W HA 0.267 4.932 4.660 0.008 0.000 0.408 376 W C -0.483 175.968 176.519 -0.115 0.000 1.072 376 W CA -0.955 56.106 57.345 -0.473 0.000 1.953 376 W CB 0.269 29.458 29.460 -0.451 0.000 1.091 376 W HN -0.021 nan 8.180 nan 0.000 0.699 377 Y N 0.772 121.170 120.300 0.163 0.000 2.361 377 Y HA 0.511 5.068 4.550 0.012 0.000 0.337 377 Y C -0.243 175.802 175.900 0.242 0.000 0.965 377 Y CA -1.060 57.156 58.100 0.192 0.000 1.091 377 Y CB 1.554 40.053 38.460 0.065 0.000 1.182 377 Y HN -0.317 nan 8.280 nan 0.000 0.450 378 S N 6.278 121.887 115.700 -0.152 0.000 2.451 378 S HA 0.502 4.980 4.470 0.013 0.000 0.301 378 S C -0.429 174.159 174.600 -0.021 0.000 1.116 378 S CA -0.690 57.471 58.200 -0.066 0.000 1.093 378 S CB 0.313 63.433 63.200 -0.134 0.000 1.017 378 S HN 0.715 nan 8.310 nan 0.000 0.482 379 M N 3.938 123.597 119.600 0.098 0.000 2.250 379 M HA 0.234 4.722 4.480 0.013 0.000 0.325 379 M C 1.154 177.381 176.300 -0.123 0.000 1.084 379 M CA 0.162 55.528 55.300 0.111 0.000 1.161 379 M CB 0.583 33.235 32.600 0.087 0.000 1.481 379 M HN 0.707 nan 8.290 nan 0.000 0.449 380 K N 1.902 122.036 120.400 -0.444 0.000 2.137 380 K HA 0.132 4.460 4.320 0.013 0.000 0.202 380 K C -0.507 175.901 176.600 -0.320 0.000 1.052 380 K CA 1.526 57.255 56.287 -0.931 0.000 0.961 380 K CB 0.494 32.186 32.500 -1.346 0.000 0.741 380 K HN 0.586 nan 8.250 nan 0.000 0.452 381 K N -0.486 119.794 120.400 -0.201 0.000 2.532 381 K HA 0.307 4.635 4.320 0.013 0.000 0.265 381 K C -1.482 175.045 176.600 -0.123 0.000 0.948 381 K CA -0.649 55.566 56.287 -0.120 0.000 0.842 381 K CB 2.202 34.616 32.500 -0.144 0.000 1.392 381 K HN 0.173 nan 8.250 nan 0.000 0.436 382 T N -1.763 112.706 114.554 -0.142 0.000 2.903 382 T HA 0.642 5.000 4.350 0.013 0.000 0.299 382 T C -0.826 173.742 174.700 -0.220 0.000 1.093 382 T CA -0.643 61.349 62.100 -0.181 0.000 1.002 382 T CB 1.895 70.666 68.868 -0.162 0.000 1.127 382 T HN 0.373 nan 8.240 nan 0.000 0.488 383 T N 2.845 117.240 114.554 -0.264 0.000 2.971 383 T HA 0.564 4.922 4.350 0.013 0.000 0.304 383 T C -0.751 173.733 174.700 -0.361 0.000 1.038 383 T CA -0.696 61.224 62.100 -0.301 0.000 1.007 383 T CB 1.316 70.013 68.868 -0.284 0.000 1.055 383 T HN 0.718 nan 8.240 nan 0.000 0.451 384 M N 4.042 123.358 119.600 -0.473 0.000 2.134 384 M HA 0.490 4.978 4.480 0.013 0.000 0.310 384 M C -0.539 175.329 176.300 -0.720 0.000 0.966 384 M CA -0.741 54.161 55.300 -0.663 0.000 0.922 384 M CB 1.742 33.769 32.600 -0.955 0.000 1.537 384 M HN 0.553 nan 8.290 nan 0.000 0.424 385 K N 3.888 124.077 120.400 -0.351 0.000 2.508 385 K HA 0.875 5.203 4.320 0.013 0.000 0.260 385 K C -1.237 175.543 176.600 0.301 0.000 0.949 385 K CA -0.980 55.312 56.287 0.009 0.000 0.834 385 K CB 2.472 34.991 32.500 0.031 0.000 1.365 385 K HN 0.768 nan 8.250 nan 0.000 0.437 386 I N -0.966 119.874 120.570 0.450 0.000 2.740 386 I HA 0.738 4.916 4.170 0.013 0.000 0.303 386 I C -0.911 175.422 176.117 0.359 0.000 1.044 386 I CA -1.224 60.334 61.300 0.429 0.000 1.064 386 I CB 1.912 40.095 38.000 0.305 0.000 1.249 386 I HN 0.802 nan 8.210 nan 0.000 0.433 387 I N 3.350 124.045 120.570 0.209 0.000 2.908 387 I HA 0.450 4.628 4.170 0.013 0.000 0.300 387 I C -2.780 173.296 176.117 -0.069 0.000 1.385 387 I CA -2.100 59.118 61.300 -0.136 0.000 1.004 387 I CB 3.370 40.776 38.000 -0.990 0.000 1.309 387 I HN 0.410 nan 8.210 nan 0.000 0.449 388 P HA 0.029 nan 4.420 nan 0.000 0.264 388 P C 0.202 177.408 177.300 -0.157 0.000 1.193 388 P CA 0.244 63.139 63.100 -0.342 0.000 0.763 388 P CB 0.226 31.718 31.700 -0.346 0.000 0.810 389 F N 5.461 125.303 119.950 -0.181 0.000 2.141 389 F HA -0.304 4.231 4.527 0.013 0.000 0.300 389 F C 1.714 177.453 175.800 -0.102 0.000 1.079 389 F CA 2.390 60.331 58.000 -0.099 0.000 1.264 389 F CB -0.880 38.093 39.000 -0.046 0.000 1.011 389 F HN 0.429 nan 8.300 nan 0.000 0.487 390 N N -0.522 118.057 118.700 -0.202 0.000 2.519 390 N HA -0.156 4.591 4.740 0.013 0.000 0.186 390 N C 0.621 175.956 175.510 -0.292 0.000 1.062 390 N CA 0.549 53.436 53.050 -0.270 0.000 0.910 390 N CB -0.314 38.091 38.487 -0.136 0.000 0.958 390 N HN 0.035 nan 8.380 nan 0.000 0.445 391 R N 0.808 121.129 120.500 -0.299 0.000 4.031 391 R HA 0.323 4.670 4.340 0.013 0.000 0.269 391 R C -0.510 175.614 176.300 -0.294 0.000 1.668 391 R CA -0.026 55.899 56.100 -0.291 0.000 1.432 391 R CB -0.508 29.580 30.300 -0.353 0.000 1.374 391 R HN 0.392 nan 8.270 nan 0.000 0.681 392 L N 0.000 121.034 121.223 -0.315 0.000 2.949 392 L HA 0.000 4.348 4.340 0.013 0.000 0.249 392 L CA 0.000 54.687 54.840 -0.255 0.000 0.813 392 L CB 0.000 41.861 42.059 -0.330 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502