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 1qcy_1_A DATA FIRST_RESID 141 DATA SEQUENCE TQLDIVIVLD GSNSIYPWDS VTAFLNDLLK RMDIGPKQTQ VGIVQYGENV DATA SEQUENCE THEFNLNKYS STEEVLVAAK KIVQRGGAQT MTALGTDTAR KEAFTEARGA DATA SEQUENCE RRGVKKVMVI VTDGESHDNH RLKKVIQDCE DENIQRFSIA ILGSYNRGNL DATA SEQUENCE STEKFVEEIK SIASEPTEKH FFNVSDELAL VTIVKTLGER IFA 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 141 T HA 0.000 nan 4.350 nan 0.000 0.228 141 T C 0.000 174.734 174.700 0.057 0.000 1.109 141 T CA 0.000 62.127 62.100 0.046 0.000 1.349 141 T CB 0.000 68.888 68.868 0.033 0.000 0.612 142 Q N 0.886 120.721 119.800 0.057 0.000 2.544 142 Q HA 0.686 5.006 4.340 -0.034 0.000 0.194 142 Q C -0.206 175.821 176.000 0.046 0.000 1.104 142 Q CA -0.500 55.344 55.803 0.069 0.000 1.131 142 Q CB 0.429 29.209 28.738 0.071 0.000 1.210 142 Q HN 0.743 nan 8.270 nan 0.000 0.639 143 L N 0.629 121.879 121.223 0.046 0.000 2.464 143 L HA 0.369 4.688 4.340 -0.034 0.000 0.266 143 L C -0.931 175.980 176.870 0.069 0.000 0.965 143 L CA -0.832 54.018 54.840 0.018 0.000 0.833 143 L CB 2.251 44.245 42.059 -0.108 0.000 1.296 143 L HN 0.306 nan 8.230 nan 0.000 0.405 144 D N 3.955 124.429 120.400 0.123 0.000 2.373 144 D HA 0.513 5.132 4.640 -0.034 0.000 0.227 144 D C -0.424 176.031 176.300 0.258 0.000 1.091 144 D CA 0.064 54.184 54.000 0.199 0.000 0.840 144 D CB 1.805 42.785 40.800 0.300 0.000 1.060 144 D HN 0.258 nan 8.370 nan 0.000 0.502 145 I N 1.894 122.558 120.570 0.157 0.000 2.377 145 I HA 0.312 4.461 4.170 -0.034 0.000 0.293 145 I C -0.256 175.897 176.117 0.060 0.000 0.987 145 I CA -0.978 60.407 61.300 0.141 0.000 1.185 145 I CB 2.003 40.042 38.000 0.066 0.000 1.341 145 I HN -0.112 nan 8.210 nan 0.000 0.455 146 V N 7.408 127.356 119.914 0.057 0.000 2.407 146 V HA 0.423 4.522 4.120 -0.034 0.000 0.291 146 V C 0.038 176.137 176.094 0.008 0.000 1.018 146 V CA -0.445 61.788 62.300 -0.111 0.000 0.842 146 V CB 1.819 33.362 31.823 -0.466 0.000 0.996 146 V HN 0.486 nan 8.190 nan 0.000 0.426 147 I N 5.166 125.725 120.570 -0.019 0.000 2.342 147 I HA 0.405 4.554 4.170 -0.034 0.000 0.291 147 I C -0.404 175.733 176.117 0.034 0.000 1.010 147 I CA -0.615 60.708 61.300 0.038 0.000 1.308 147 I CB 1.721 39.739 38.000 0.029 0.000 1.400 147 I HN 0.260 nan 8.210 nan 0.000 0.488 148 V N 7.837 127.816 119.914 0.108 0.000 2.334 148 V HA 0.378 4.477 4.120 -0.034 0.000 0.281 148 V C -0.033 176.204 176.094 0.238 0.000 1.016 148 V CA -0.482 61.917 62.300 0.164 0.000 0.832 148 V CB 1.253 33.179 31.823 0.171 0.000 0.999 148 V HN 0.480 nan 8.190 nan 0.000 0.439 149 L N 3.856 125.194 121.223 0.192 0.000 2.296 149 L HA 0.519 4.838 4.340 -0.034 0.000 0.286 149 L C 0.050 176.832 176.870 -0.147 0.000 1.023 149 L CA -0.557 54.351 54.840 0.113 0.000 0.812 149 L CB 1.630 43.783 42.059 0.156 0.000 1.223 149 L HN 0.531 nan 8.230 nan 0.000 0.421 150 D N 2.436 122.653 120.400 -0.304 0.000 2.390 150 D HA 0.110 4.730 4.640 -0.034 0.000 0.249 150 D C 0.816 176.968 176.300 -0.247 0.000 1.144 150 D CA 0.077 53.622 54.000 -0.759 0.000 0.880 150 D CB 1.956 42.577 40.800 -0.298 0.000 1.182 150 D HN 0.668 nan 8.370 nan 0.000 0.451 151 G N 2.029 110.643 108.800 -0.309 0.000 3.277 151 G HA2 0.061 4.001 3.960 -0.034 0.000 0.243 151 G HA3 0.061 4.001 3.960 -0.034 0.000 0.243 151 G C 0.403 175.205 174.900 -0.164 0.000 1.107 151 G CA 0.108 45.099 45.100 -0.181 0.000 0.771 151 G HN 0.562 nan 8.290 nan 0.000 0.544 152 S N 0.132 115.766 115.700 -0.110 0.000 2.554 152 S HA -0.052 4.398 4.470 -0.034 0.000 0.290 152 S C 1.109 175.696 174.600 -0.021 0.000 1.309 152 S CA 0.301 58.468 58.200 -0.056 0.000 1.047 152 S CB 0.682 63.870 63.200 -0.020 0.000 0.828 152 S HN 0.319 nan 8.310 nan 0.000 0.509 153 N N 1.811 120.495 118.700 -0.026 0.000 2.289 153 N HA -0.124 4.595 4.740 -0.034 0.000 0.184 153 N C 1.871 177.406 175.510 0.041 0.000 1.016 153 N CA 1.168 54.215 53.050 -0.005 0.000 0.872 153 N CB -0.325 38.146 38.487 -0.028 0.000 0.973 153 N HN 0.837 nan 8.380 nan 0.000 0.433 154 S N 0.456 116.182 115.700 0.043 0.000 2.442 154 S HA -0.054 4.396 4.470 -0.034 0.000 0.236 154 S C 0.749 175.424 174.600 0.124 0.000 1.007 154 S CA 0.379 58.617 58.200 0.064 0.000 0.965 154 S CB -0.527 62.708 63.200 0.057 0.000 0.773 154 S HN 0.213 nan 8.310 nan 0.000 0.504 155 I N 1.999 122.659 120.570 0.150 0.000 2.421 155 I HA 0.285 4.435 4.170 -0.034 0.000 0.291 155 I C -0.521 175.779 176.117 0.306 0.000 1.089 155 I CA -0.182 61.241 61.300 0.205 0.000 1.354 155 I CB 0.094 38.233 38.000 0.231 0.000 1.413 155 I HN 0.258 nan 8.210 nan 0.000 0.513 156 Y N 9.573 129.937 120.300 0.106 0.000 2.479 156 Y HA 0.505 5.034 4.550 -0.034 0.000 0.338 156 Y C -2.732 173.210 175.900 0.070 0.000 1.055 156 Y CA -2.093 56.069 58.100 0.102 0.000 1.023 156 Y CB 2.461 40.964 38.460 0.071 0.000 1.287 156 Y HN 0.322 nan 8.280 nan 0.000 0.447 157 P HA 0.037 nan 4.420 nan 0.000 0.290 157 P C 0.464 177.678 177.300 -0.143 0.000 1.275 157 P CA -0.355 62.315 63.100 -0.717 0.000 0.841 157 P CB 1.442 32.642 31.700 -0.835 0.000 1.042 158 W N 2.737 123.930 121.300 -0.178 0.000 2.387 158 W HA -0.156 4.483 4.660 -0.035 0.000 0.272 158 W C 0.495 176.974 176.519 -0.067 0.000 1.224 158 W CA 1.200 58.502 57.345 -0.072 0.000 1.210 158 W CB -0.095 29.350 29.460 -0.025 0.000 1.125 158 W HN 0.381 nan 8.180 nan 0.000 0.572 159 D N -0.345 120.015 120.400 -0.067 0.000 2.221 159 D HA -0.148 4.472 4.640 -0.034 0.000 0.204 159 D C 2.221 178.413 176.300 -0.180 0.000 0.982 159 D CA 1.365 55.293 54.000 -0.120 0.000 0.857 159 D CB -0.403 40.349 40.800 -0.079 0.000 0.934 159 D HN 0.067 nan 8.370 nan 0.000 0.475 160 S N -0.217 115.367 115.700 -0.192 0.000 2.383 160 S HA -0.076 4.373 4.470 -0.034 0.000 0.227 160 S C 2.268 176.747 174.600 -0.202 0.000 1.026 160 S CA 0.327 58.429 58.200 -0.163 0.000 0.981 160 S CB 0.099 63.214 63.200 -0.142 0.000 0.818 160 S HN 0.094 nan 8.310 nan 0.000 0.472 161 V N 2.096 121.775 119.914 -0.392 0.000 2.323 161 V HA -0.143 3.956 4.120 -0.034 0.000 0.244 161 V C 2.813 178.696 176.094 -0.351 0.000 1.041 161 V CA 2.034 64.044 62.300 -0.484 0.000 1.025 161 V CB -1.392 29.780 31.823 -1.086 0.000 0.656 161 V HN 0.722 nan 8.190 nan 0.000 0.451 162 T N -1.062 113.210 114.554 -0.470 0.000 2.867 162 T HA -0.066 4.263 4.350 -0.034 0.000 0.268 162 T C 1.900 176.520 174.700 -0.134 0.000 1.057 162 T CA 1.297 63.246 62.100 -0.251 0.000 1.136 162 T CB -0.382 68.375 68.868 -0.185 0.000 0.874 162 T HN 0.435 nan 8.240 nan 0.000 0.466 163 A N 1.089 123.840 122.820 -0.115 0.000 1.930 163 A HA 0.135 4.434 4.320 -0.034 0.000 0.217 163 A C 1.993 179.548 177.584 -0.047 0.000 1.175 163 A CA 1.282 53.276 52.037 -0.071 0.000 0.627 163 A CB -1.047 17.918 19.000 -0.059 0.000 0.815 163 A HN 0.547 nan 8.150 nan 0.000 0.443 164 F N 0.405 120.253 119.950 -0.170 0.000 2.102 164 F HA -0.138 4.367 4.527 -0.036 0.000 0.298 164 F C 1.697 177.414 175.800 -0.138 0.000 1.105 164 F CA 1.472 59.378 58.000 -0.158 0.000 1.239 164 F CB -0.335 38.554 39.000 -0.184 0.000 0.991 164 F HN 0.128 nan 8.300 nan 0.000 0.474 165 L N 1.022 122.058 121.223 -0.313 0.000 2.017 165 L HA -0.219 4.100 4.340 -0.034 0.000 0.208 165 L C 2.285 178.991 176.870 -0.272 0.000 1.073 165 L CA 2.078 56.705 54.840 -0.355 0.000 0.745 165 L CB -1.932 40.051 42.059 -0.126 0.000 0.894 165 L HN 0.320 nan 8.230 nan 0.000 0.432 166 N N -0.340 118.252 118.700 -0.179 0.000 2.069 166 N HA -0.210 4.509 4.740 -0.034 0.000 0.191 166 N C 1.447 176.862 175.510 -0.158 0.000 1.031 166 N CA 1.732 54.701 53.050 -0.136 0.000 0.852 166 N CB -0.026 38.401 38.487 -0.099 0.000 1.018 166 N HN 0.280 nan 8.380 nan 0.000 0.423 167 D N -0.328 119.963 120.400 -0.181 0.000 2.117 167 D HA -0.119 4.501 4.640 -0.034 0.000 0.197 167 D C 1.847 178.017 176.300 -0.216 0.000 0.987 167 D CA 0.590 54.488 54.000 -0.170 0.000 0.829 167 D CB -0.409 40.307 40.800 -0.140 0.000 0.961 167 D HN 0.264 nan 8.370 nan 0.000 0.460 168 L N 0.196 121.209 121.223 -0.349 0.000 2.056 168 L HA -0.049 4.271 4.340 -0.034 0.000 0.207 168 L C 1.907 178.657 176.870 -0.201 0.000 1.078 168 L CA 1.407 56.042 54.840 -0.341 0.000 0.749 168 L CB -0.263 41.445 42.059 -0.585 0.000 0.901 168 L HN 0.039 nan 8.230 nan 0.000 0.433 169 L N -0.367 120.747 121.223 -0.181 0.000 2.131 169 L HA -0.137 4.182 4.340 -0.034 0.000 0.206 169 L C 2.504 179.327 176.870 -0.077 0.000 1.087 169 L CA 1.290 56.074 54.840 -0.093 0.000 0.767 169 L CB -0.806 41.212 42.059 -0.068 0.000 0.917 169 L HN 0.336 nan 8.230 nan 0.000 0.441 170 K N 0.879 121.222 120.400 -0.096 0.000 2.360 170 K HA -0.160 4.139 4.320 -0.034 0.000 0.201 170 K C 1.228 177.777 176.600 -0.085 0.000 1.046 170 K CA 1.202 57.438 56.287 -0.084 0.000 0.940 170 K CB -0.207 32.242 32.500 -0.084 0.000 0.748 170 K HN 0.288 nan 8.250 nan 0.000 0.465 171 R N 0.697 121.137 120.500 -0.100 0.000 2.893 171 R HA 0.336 4.655 4.340 -0.034 0.000 0.317 171 R C -0.357 175.850 176.300 -0.154 0.000 1.239 171 R CA -0.120 55.906 56.100 -0.123 0.000 1.128 171 R CB 0.177 30.396 30.300 -0.136 0.000 1.377 171 R HN 0.216 nan 8.270 nan 0.000 0.583 172 M N -0.224 119.317 119.600 -0.098 0.000 2.572 172 M HA 0.193 4.653 4.480 -0.034 0.000 0.299 172 M C -1.204 175.076 176.300 -0.033 0.000 1.205 172 M CA -0.934 54.325 55.300 -0.069 0.000 0.876 172 M CB 2.629 35.264 32.600 0.059 0.000 1.728 172 M HN -0.172 nan 8.290 nan 0.000 0.458 173 D N 2.679 123.073 120.400 -0.010 0.000 2.485 173 D HA 0.317 4.936 4.640 -0.034 0.000 0.221 173 D C -0.944 175.386 176.300 0.050 0.000 1.112 173 D CA -0.308 53.696 54.000 0.007 0.000 0.911 173 D CB 0.470 41.270 40.800 -0.002 0.000 1.019 173 D HN 0.275 nan 8.370 nan 0.000 0.516 174 I N 2.765 123.362 120.570 0.045 0.000 2.441 174 I HA 0.630 4.779 4.170 -0.034 0.000 0.287 174 I C 1.133 177.283 176.117 0.054 0.000 1.049 174 I CA -0.204 61.134 61.300 0.064 0.000 1.381 174 I CB 0.529 38.565 38.000 0.059 0.000 1.409 174 I HN 0.493 nan 8.210 nan 0.000 0.523 175 G N 6.617 115.456 108.800 0.064 0.000 2.411 175 G HA2 0.383 4.322 3.960 -0.034 0.000 0.295 175 G HA3 0.383 4.322 3.960 -0.034 0.000 0.295 175 G C -2.764 172.169 174.900 0.055 0.000 1.542 175 G CA -0.533 44.598 45.100 0.052 0.000 0.814 175 G HN 0.263 nan 8.290 nan 0.000 0.557 176 P HA -0.036 nan 4.420 nan 0.000 0.218 176 P C 1.225 178.551 177.300 0.043 0.000 1.146 176 P CA 1.292 64.416 63.100 0.042 0.000 0.813 176 P CB 0.208 31.926 31.700 0.030 0.000 0.778 177 K N -2.383 118.042 120.400 0.041 0.000 2.358 177 K HA 0.144 4.444 4.320 -0.034 0.000 0.200 177 K C 0.916 177.547 176.600 0.050 0.000 1.030 177 K CA 0.098 56.409 56.287 0.041 0.000 1.097 177 K CB 0.424 32.944 32.500 0.032 0.000 0.862 177 K HN 0.117 nan 8.250 nan 0.000 0.534 178 Q N -0.202 119.634 119.800 0.059 0.000 3.078 178 Q HA 0.266 4.586 4.340 -0.034 0.000 0.202 178 Q C -0.125 175.934 176.000 0.097 0.000 1.165 178 Q CA -0.168 55.681 55.803 0.075 0.000 0.377 178 Q CB 0.083 28.861 28.738 0.067 0.000 5.614 178 Q HN -0.147 nan 8.270 nan 0.000 0.305 179 T N 1.522 116.149 114.554 0.122 0.000 2.889 179 T HA 0.418 4.747 4.350 -0.034 0.000 0.291 179 T C -0.652 174.119 174.700 0.118 0.000 0.995 179 T CA -0.391 61.794 62.100 0.141 0.000 1.092 179 T CB 0.550 69.549 68.868 0.218 0.000 0.954 179 T HN 0.136 nan 8.240 nan 0.000 0.506 180 Q N 1.400 121.269 119.800 0.115 0.000 2.365 180 Q HA 0.663 4.982 4.340 -0.034 0.000 0.269 180 Q C -1.308 174.773 176.000 0.136 0.000 1.061 180 Q CA -0.836 55.040 55.803 0.121 0.000 0.816 180 Q CB 2.596 31.399 28.738 0.107 0.000 1.325 180 Q HN 0.367 nan 8.270 nan 0.000 0.446 181 V N 0.645 120.668 119.914 0.182 0.000 2.735 181 V HA 0.816 4.916 4.120 -0.034 0.000 0.310 181 V C -0.116 176.155 176.094 0.295 0.000 1.061 181 V CA -0.647 61.777 62.300 0.207 0.000 0.913 181 V CB 2.073 34.041 31.823 0.243 0.000 1.005 181 V HN 0.875 nan 8.190 nan 0.000 0.428 182 G N 3.516 112.371 108.800 0.091 0.000 2.620 182 G HA2 0.810 4.750 3.960 -0.034 0.000 0.301 182 G HA3 0.810 4.750 3.960 -0.034 0.000 0.301 182 G C -1.477 173.228 174.900 -0.326 0.000 1.347 182 G CA -0.521 44.538 45.100 -0.068 0.000 0.971 182 G HN 0.570 nan 8.290 nan 0.000 0.488 183 I N 1.132 121.287 120.570 -0.691 0.000 2.498 183 I HA 0.442 4.591 4.170 -0.034 0.000 0.290 183 I C -0.712 175.203 176.117 -0.335 0.000 1.032 183 I CA -1.083 59.906 61.300 -0.517 0.000 1.073 183 I CB 2.492 40.095 38.000 -0.662 0.000 1.251 183 I HN 0.105 nan 8.210 nan 0.000 0.426 184 V N 5.576 125.378 119.914 -0.186 0.000 2.540 184 V HA 0.401 4.501 4.120 -0.034 0.000 0.302 184 V C -0.479 175.606 176.094 -0.015 0.000 1.035 184 V CA -0.550 61.658 62.300 -0.153 0.000 0.873 184 V CB 1.961 33.659 31.823 -0.207 0.000 0.992 184 V HN 0.747 nan 8.190 nan 0.000 0.428 185 Q N 3.798 123.601 119.800 0.005 0.000 2.337 185 Q HA 0.646 4.965 4.340 -0.034 0.000 0.266 185 Q C -1.824 174.230 176.000 0.089 0.000 1.023 185 Q CA -0.693 55.143 55.803 0.055 0.000 0.829 185 Q CB 2.149 30.911 28.738 0.040 0.000 1.306 185 Q HN 0.825 nan 8.270 nan 0.000 0.449 186 Y N 1.049 121.356 120.300 0.011 0.000 2.512 186 Y HA 0.884 5.415 4.550 -0.032 0.000 0.348 186 Y C -0.237 175.675 175.900 0.019 0.000 0.990 186 Y CA -0.390 57.713 58.100 0.004 0.000 1.033 186 Y CB 1.663 40.128 38.460 0.007 0.000 1.259 186 Y HN 0.593 nan 8.280 nan 0.000 0.461 187 G N 1.420 110.276 108.800 0.093 0.000 2.825 187 G HA2 0.153 4.092 3.960 -0.034 0.000 0.191 187 G HA3 0.153 4.092 3.960 -0.034 0.000 0.191 187 G C 0.073 175.059 174.900 0.143 0.000 1.708 187 G CA -0.274 44.838 45.100 0.020 0.000 0.813 187 G HN 0.613 nan 8.290 nan 0.000 0.799 188 E N 0.779 121.027 120.200 0.079 0.000 2.340 188 E HA 0.112 4.441 4.350 -0.034 0.000 0.194 188 E C 0.370 177.023 176.600 0.089 0.000 0.996 188 E CA 0.288 56.735 56.400 0.078 0.000 0.869 188 E CB 0.155 29.872 29.700 0.029 0.000 0.835 188 E HN 0.461 nan 8.360 nan 0.000 0.493 189 N N -0.082 118.670 118.700 0.085 0.000 3.038 189 N HA 0.390 5.109 4.740 -0.034 0.000 0.307 189 N C -0.899 174.669 175.510 0.097 0.000 1.441 189 N CA -0.638 52.458 53.050 0.076 0.000 0.772 189 N CB 1.846 40.362 38.487 0.048 0.000 1.651 189 N HN -0.241 nan 8.380 nan 0.000 0.593 190 V N 0.025 119.979 119.914 0.066 0.000 2.604 190 V HA 0.562 4.662 4.120 -0.034 0.000 0.305 190 V C -0.572 175.529 176.094 0.013 0.000 1.043 190 V CA -0.375 61.953 62.300 0.047 0.000 0.888 190 V CB 1.645 33.469 31.823 0.002 0.000 0.995 190 V HN 0.802 nan 8.190 nan 0.000 0.429 191 T N 3.056 117.600 114.554 -0.017 0.000 2.879 191 T HA 0.404 4.733 4.350 -0.034 0.000 0.290 191 T C -0.615 174.049 174.700 -0.060 0.000 0.993 191 T CA -0.468 61.632 62.100 -0.000 0.000 0.975 191 T CB 0.665 69.548 68.868 0.024 0.000 0.981 191 T HN 0.633 nan 8.240 nan 0.000 0.439 192 H N 3.684 122.761 119.070 0.011 0.000 3.015 192 H HA 0.113 4.647 4.556 -0.036 0.000 0.268 192 H C 0.934 176.263 175.328 0.001 0.000 1.113 192 H CA -0.106 55.933 56.048 -0.015 0.000 1.479 192 H CB 1.047 30.801 29.762 -0.012 0.000 1.493 192 H HN 0.653 nan 8.280 nan 0.000 0.486 193 E N 3.311 123.526 120.200 0.026 0.000 2.072 193 E HA -0.089 4.240 4.350 -0.034 0.000 0.191 193 E C 0.249 176.990 176.600 0.236 0.000 0.985 193 E CA 1.025 57.473 56.400 0.080 0.000 0.801 193 E CB 0.214 29.912 29.700 -0.004 0.000 0.750 193 E HN 0.516 nan 8.360 nan 0.000 0.452 194 F N -1.035 118.997 119.950 0.136 0.000 2.669 194 F HA 0.432 4.939 4.527 -0.034 0.000 0.315 194 F C -0.758 175.081 175.800 0.064 0.000 1.109 194 F CA -1.602 56.456 58.000 0.097 0.000 1.028 194 F CB 0.331 39.440 39.000 0.182 0.000 1.287 194 F HN -0.382 nan 8.300 nan 0.000 0.452 195 N N 2.449 121.291 118.700 0.237 0.000 2.371 195 N HA 0.275 4.995 4.740 -0.034 0.000 0.243 195 N C 1.194 176.810 175.510 0.177 0.000 1.287 195 N CA -0.428 52.693 53.050 0.117 0.000 0.911 195 N CB 0.987 39.480 38.487 0.010 0.000 1.142 195 N HN 0.898 nan 8.380 nan 0.000 0.451 196 L N 0.412 121.685 121.223 0.083 0.000 2.127 196 L HA -0.201 4.118 4.340 -0.034 0.000 0.211 196 L C 1.260 178.185 176.870 0.091 0.000 1.089 196 L CA 1.164 56.061 54.840 0.094 0.000 0.757 196 L CB -0.344 41.738 42.059 0.039 0.000 0.899 196 L HN 0.596 nan 8.230 nan 0.000 0.434 197 N N -1.141 117.583 118.700 0.040 0.000 2.214 197 N HA -0.054 4.665 4.740 -0.034 0.000 0.214 197 N C 1.256 176.725 175.510 -0.068 0.000 1.132 197 N CA -0.014 53.039 53.050 0.005 0.000 0.856 197 N CB 0.189 38.676 38.487 -0.000 0.000 1.020 197 N HN 0.013 nan 8.380 nan 0.000 0.509 198 K N 0.707 121.030 120.400 -0.128 0.000 2.002 198 K HA -0.032 4.267 4.320 -0.034 0.000 0.209 198 K C -0.496 175.742 176.600 -0.604 0.000 1.048 198 K CA 1.256 57.294 56.287 -0.415 0.000 0.930 198 K CB -0.268 31.895 32.500 -0.561 0.000 0.714 198 K HN 0.318 nan 8.250 nan 0.000 0.438 199 Y N 0.161 120.407 120.300 -0.089 0.000 2.352 199 Y HA 0.203 4.732 4.550 -0.035 0.000 0.339 199 Y C 0.837 176.703 175.900 -0.057 0.000 0.992 199 Y CA -0.487 57.540 58.100 -0.122 0.000 1.100 199 Y CB 2.067 40.375 38.460 -0.253 0.000 1.192 199 Y HN 0.091 nan 8.280 nan 0.000 0.458 200 S N -0.341 115.422 115.700 0.105 0.000 2.577 200 S HA 0.219 4.668 4.470 -0.034 0.000 0.219 200 S C 0.107 174.738 174.600 0.052 0.000 0.962 200 S CA 0.022 58.259 58.200 0.062 0.000 0.921 200 S CB -0.283 62.938 63.200 0.036 0.000 0.789 200 S HN 0.541 nan 8.310 nan 0.000 0.497 201 S N -0.969 114.761 115.700 0.051 0.000 2.579 201 S HA 0.487 4.937 4.470 -0.034 0.000 0.272 201 S C 0.495 175.089 174.600 -0.011 0.000 1.141 201 S CA -0.406 57.803 58.200 0.015 0.000 0.843 201 S CB 0.988 64.188 63.200 -0.001 0.000 1.122 201 S HN -0.017 nan 8.310 nan 0.000 0.468 202 T N 1.815 116.358 114.554 -0.019 0.000 2.708 202 T HA -0.078 4.251 4.350 -0.034 0.000 0.266 202 T C 1.380 176.033 174.700 -0.077 0.000 1.037 202 T CA 2.225 64.303 62.100 -0.037 0.000 1.146 202 T CB -0.616 68.232 68.868 -0.033 0.000 0.865 202 T HN 0.763 nan 8.240 nan 0.000 0.435 203 E N 1.213 121.368 120.200 -0.074 0.000 2.097 203 E HA -0.141 4.188 4.350 -0.034 0.000 0.196 203 E C 2.237 178.745 176.600 -0.154 0.000 1.000 203 E CA 1.246 57.590 56.400 -0.095 0.000 0.804 203 E CB -0.232 29.425 29.700 -0.070 0.000 0.740 203 E HN 0.582 nan 8.360 nan 0.000 0.454 204 E N -0.192 119.905 120.200 -0.172 0.000 2.051 204 E HA -0.153 4.176 4.350 -0.034 0.000 0.192 204 E C 2.110 178.339 176.600 -0.617 0.000 0.991 204 E CA 1.195 57.401 56.400 -0.324 0.000 0.799 204 E CB -0.017 29.581 29.700 -0.169 0.000 0.748 204 E HN 0.055 nan 8.360 nan 0.000 0.449 205 V N 1.625 121.274 119.914 -0.442 0.000 2.287 205 V HA -0.293 3.806 4.120 -0.034 0.000 0.248 205 V C 2.350 178.253 176.094 -0.319 0.000 1.053 205 V CA 1.584 63.615 62.300 -0.448 0.000 1.027 205 V CB -0.503 31.245 31.823 -0.125 0.000 0.646 205 V HN 0.300 nan 8.190 nan 0.000 0.447 206 L N -0.481 120.621 121.223 -0.202 0.000 2.013 206 L HA -0.212 4.107 4.340 -0.034 0.000 0.212 206 L C 2.513 179.289 176.870 -0.156 0.000 1.073 206 L CA 1.480 56.237 54.840 -0.139 0.000 0.753 206 L CB -0.877 41.115 42.059 -0.111 0.000 0.890 206 L HN 0.217 nan 8.230 nan 0.000 0.432 207 V N 0.197 119.982 119.914 -0.215 0.000 2.287 207 V HA -0.332 3.768 4.120 -0.034 0.000 0.248 207 V C 2.755 178.728 176.094 -0.201 0.000 1.053 207 V CA 2.017 64.201 62.300 -0.194 0.000 1.027 207 V CB -0.915 30.779 31.823 -0.215 0.000 0.646 207 V HN 0.517 nan 8.190 nan 0.000 0.447 208 A N -0.333 122.261 122.820 -0.377 0.000 1.930 208 A HA -0.022 4.277 4.320 -0.034 0.000 0.217 208 A C 2.400 180.013 177.584 0.048 0.000 1.175 208 A CA 1.825 53.704 52.037 -0.263 0.000 0.627 208 A CB -0.687 17.877 19.000 -0.727 0.000 0.815 208 A HN 0.569 nan 8.150 nan 0.000 0.443 209 A N -0.004 122.851 122.820 0.058 0.000 1.933 209 A HA -0.150 4.150 4.320 -0.034 0.000 0.218 209 A C 2.068 179.706 177.584 0.091 0.000 1.175 209 A CA 1.751 53.883 52.037 0.158 0.000 0.628 209 A CB -0.404 18.653 19.000 0.094 0.000 0.814 209 A HN 0.529 nan 8.150 nan 0.000 0.444 210 K N -0.240 120.177 120.400 0.029 0.000 2.211 210 K HA -0.076 4.224 4.320 -0.034 0.000 0.203 210 K C 1.638 178.282 176.600 0.073 0.000 1.050 210 K CA 1.290 57.593 56.287 0.027 0.000 0.945 210 K CB -0.075 32.420 32.500 -0.008 0.000 0.732 210 K HN 0.418 nan 8.250 nan 0.000 0.451 211 K N 0.579 121.029 120.400 0.085 0.000 2.418 211 K HA 0.098 4.397 4.320 -0.034 0.000 0.195 211 K C 0.381 177.079 176.600 0.164 0.000 1.035 211 K CA 0.120 56.471 56.287 0.106 0.000 1.003 211 K CB 0.152 32.701 32.500 0.082 0.000 0.793 211 K HN 0.101 nan 8.250 nan 0.000 0.494 212 I N 3.146 123.849 120.570 0.222 0.000 2.662 212 I HA -0.082 4.068 4.170 -0.034 0.000 0.285 212 I C 0.410 176.761 176.117 0.390 0.000 1.161 212 I CA -0.192 61.283 61.300 0.291 0.000 1.415 212 I CB 0.192 38.395 38.000 0.338 0.000 1.385 212 I HN -0.151 nan 8.210 nan 0.000 0.552 213 V N 3.641 123.653 119.914 0.164 0.000 2.713 213 V HA 0.379 4.479 4.120 -0.034 0.000 0.307 213 V C -0.058 175.713 176.094 -0.540 0.000 1.052 213 V CA -0.968 61.283 62.300 -0.082 0.000 0.967 213 V CB 1.591 33.362 31.823 -0.087 0.000 1.019 213 V HN 0.828 nan 8.190 nan 0.000 0.459 214 Q N 1.926 120.985 119.800 -1.234 0.000 2.286 214 Q HA 0.296 4.616 4.340 -0.034 0.000 0.267 214 Q C 0.701 176.311 176.000 -0.650 0.000 1.028 214 Q CA -0.047 54.842 55.803 -1.524 0.000 0.901 214 Q CB 0.859 28.667 28.738 -1.550 0.000 1.183 214 Q HN 0.789 nan 8.270 nan 0.000 0.392 215 R N 2.852 123.068 120.500 -0.473 0.000 2.246 215 R HA 0.175 4.494 4.340 -0.034 0.000 0.199 215 R C 0.774 176.954 176.300 -0.200 0.000 0.984 215 R CA 0.520 56.469 56.100 -0.252 0.000 1.015 215 R CB 0.268 30.471 30.300 -0.162 0.000 0.930 215 R HN 0.999 nan 8.270 nan 0.000 0.475 216 G N -0.316 108.344 108.800 -0.233 0.000 2.725 216 G HA2 0.136 4.075 3.960 -0.034 0.000 0.220 216 G HA3 0.136 4.075 3.960 -0.034 0.000 0.220 216 G C -0.192 174.647 174.900 -0.102 0.000 1.357 216 G CA -0.772 44.239 45.100 -0.149 0.000 0.866 216 G HN 0.644 nan 8.290 nan 0.000 0.548 217 G N -3.096 105.663 108.800 -0.068 0.000 2.307 217 G HA2 0.652 4.592 3.960 -0.034 0.000 0.348 217 G HA3 0.652 4.592 3.960 -0.034 0.000 0.348 217 G C 0.183 175.064 174.900 -0.032 0.000 1.603 217 G CA 0.909 45.984 45.100 -0.042 0.000 0.961 217 G HN 2.298 nan 8.290 nan 0.000 0.686 218 A N 0.292 123.095 122.820 -0.029 0.000 2.140 218 A HA 0.569 4.868 4.320 -0.034 0.000 0.209 218 A C 0.952 178.520 177.584 -0.026 0.000 1.181 218 A CA 1.697 53.715 52.037 -0.031 0.000 0.824 218 A CB 0.021 18.996 19.000 -0.042 0.000 0.879 218 A HN 1.344 nan 8.150 nan 0.000 0.480 219 Q N -0.185 119.603 119.800 -0.021 0.000 2.304 219 Q HA 0.530 4.850 4.340 -0.034 0.000 0.270 219 Q C -1.498 174.552 176.000 0.084 0.000 1.035 219 Q CA -0.652 55.149 55.803 -0.003 0.000 0.781 219 Q CB 1.105 29.761 28.738 -0.136 0.000 1.261 219 Q HN 0.008 nan 8.270 nan 0.000 0.444 220 T N 4.322 118.963 114.554 0.145 0.000 2.738 220 T HA 0.225 4.554 4.350 -0.034 0.000 0.293 220 T C 0.161 175.036 174.700 0.291 0.000 0.913 220 T CA -0.330 61.917 62.100 0.245 0.000 1.103 220 T CB 0.117 69.126 68.868 0.234 0.000 0.880 220 T HN 0.530 nan 8.240 nan 0.000 0.526 221 M N 3.725 123.519 119.600 0.324 0.000 3.428 221 M HA 0.177 4.637 4.480 -0.034 0.000 0.229 221 M C 1.378 177.625 176.300 -0.088 0.000 1.299 221 M CA -0.300 55.100 55.300 0.167 0.000 1.405 221 M CB -0.492 32.196 32.600 0.148 0.000 1.119 221 M HN 0.516 nan 8.290 nan 0.000 0.613 222 T N 0.908 115.416 114.554 -0.075 0.000 2.788 222 T HA -0.095 4.235 4.350 -0.034 0.000 0.268 222 T C 1.939 176.453 174.700 -0.309 0.000 1.044 222 T CA 1.843 63.736 62.100 -0.345 0.000 1.139 222 T CB 0.257 69.130 68.868 0.008 0.000 0.867 222 T HN 0.659 nan 8.240 nan 0.000 0.454 223 A N 1.407 124.137 122.820 -0.150 0.000 1.877 223 A HA -0.022 4.278 4.320 -0.034 0.000 0.216 223 A C 2.233 179.728 177.584 -0.150 0.000 1.186 223 A CA 1.335 53.294 52.037 -0.131 0.000 0.620 223 A CB -0.848 18.082 19.000 -0.116 0.000 0.822 223 A HN 0.401 nan 8.150 nan 0.000 0.443 224 L N 0.210 121.349 121.223 -0.141 0.000 1.994 224 L HA -0.037 4.283 4.340 -0.034 0.000 0.208 224 L C 2.440 179.209 176.870 -0.168 0.000 1.071 224 L CA 2.554 57.329 54.840 -0.109 0.000 0.745 224 L CB -1.282 40.750 42.059 -0.045 0.000 0.892 224 L HN 0.307 nan 8.230 nan 0.000 0.431 225 G N -1.939 106.647 108.800 -0.357 0.000 2.440 225 G HA2 -0.277 3.662 3.960 -0.034 0.000 0.218 225 G HA3 -0.277 3.662 3.960 -0.034 0.000 0.218 225 G C 1.428 176.177 174.900 -0.251 0.000 1.154 225 G CA 1.344 46.195 45.100 -0.415 0.000 0.767 225 G HN 0.466 nan 8.290 nan 0.000 0.552 226 T N 0.337 114.743 114.554 -0.247 0.000 2.770 226 T HA -0.065 4.264 4.350 -0.034 0.000 0.263 226 T C 2.045 176.724 174.700 -0.036 0.000 1.039 226 T CA 1.360 63.401 62.100 -0.098 0.000 1.142 226 T CB -0.293 68.526 68.868 -0.081 0.000 0.868 226 T HN 0.223 nan 8.240 nan 0.000 0.435 227 D N 0.802 121.170 120.400 -0.054 0.000 2.149 227 D HA -0.086 4.533 4.640 -0.034 0.000 0.198 227 D C 2.188 178.495 176.300 0.012 0.000 0.990 227 D CA 1.179 55.168 54.000 -0.018 0.000 0.839 227 D CB -0.308 40.471 40.800 -0.036 0.000 0.948 227 D HN 0.289 nan 8.370 nan 0.000 0.460 228 T N -0.356 114.193 114.554 -0.009 0.000 2.821 228 T HA -0.056 4.273 4.350 -0.034 0.000 0.267 228 T C 1.922 176.647 174.700 0.043 0.000 1.046 228 T CA 1.354 63.465 62.100 0.018 0.000 1.139 228 T CB -0.367 68.487 68.868 -0.022 0.000 0.871 228 T HN 0.229 nan 8.240 nan 0.000 0.454 229 A N 1.717 124.544 122.820 0.011 0.000 1.933 229 A HA -0.099 4.201 4.320 -0.034 0.000 0.218 229 A C 2.299 179.992 177.584 0.181 0.000 1.175 229 A CA 1.688 53.739 52.037 0.023 0.000 0.628 229 A CB -0.537 18.474 19.000 0.017 0.000 0.814 229 A HN 0.429 nan 8.150 nan 0.000 0.444 230 R N -0.213 120.420 120.500 0.221 0.000 2.062 230 R HA -0.088 4.231 4.340 -0.034 0.000 0.229 230 R C 2.088 178.515 176.300 0.212 0.000 1.128 230 R CA 1.717 57.987 56.100 0.283 0.000 0.960 230 R CB -0.256 30.122 30.300 0.130 0.000 0.855 230 R HN 0.471 nan 8.270 nan 0.000 0.432 231 K N -0.224 120.254 120.400 0.130 0.000 2.057 231 K HA -0.114 4.185 4.320 -0.034 0.000 0.206 231 K C 1.904 178.570 176.600 0.109 0.000 1.050 231 K CA 1.844 58.191 56.287 0.099 0.000 0.935 231 K CB 0.123 32.664 32.500 0.068 0.000 0.715 231 K HN 0.388 nan 8.250 nan 0.000 0.439 232 E N -0.226 120.056 120.200 0.136 0.000 2.207 232 E HA 0.081 4.411 4.350 -0.034 0.000 0.197 232 E C 2.077 178.744 176.600 0.112 0.000 0.914 232 E CA 0.397 56.871 56.400 0.123 0.000 0.914 232 E CB -0.019 29.804 29.700 0.204 0.000 0.893 232 E HN 0.155 nan 8.360 nan 0.000 0.479 233 A N 1.670 124.611 122.820 0.202 0.000 1.883 233 A HA -0.129 4.170 4.320 -0.034 0.000 0.217 233 A C 1.267 178.770 177.584 -0.136 0.000 1.186 233 A CA 1.120 53.170 52.037 0.021 0.000 0.624 233 A CB -0.855 18.046 19.000 -0.165 0.000 0.822 233 A HN 0.192 nan 8.150 nan 0.000 0.444 234 F N 1.496 121.490 119.950 0.073 0.000 2.705 234 F HA 0.231 4.749 4.527 -0.016 0.000 0.355 234 F C 0.881 176.699 175.800 0.030 0.000 1.172 234 F CA 0.381 58.408 58.000 0.045 0.000 1.332 234 F CB -0.063 38.958 39.000 0.035 0.000 1.621 234 F HN 0.196 nan 8.300 nan 0.000 0.605 235 T N -4.299 110.341 114.554 0.144 0.000 2.900 235 T HA 0.207 4.537 4.350 -0.034 0.000 0.295 235 T C 0.819 175.554 174.700 0.058 0.000 1.044 235 T CA -0.835 61.320 62.100 0.091 0.000 0.995 235 T CB 1.999 70.898 68.868 0.052 0.000 1.072 235 T HN 0.377 nan 8.240 nan 0.000 0.473 236 E N 1.601 121.831 120.200 0.049 0.000 2.130 236 E HA -0.230 4.100 4.350 -0.034 0.000 0.196 236 E C 2.154 178.762 176.600 0.015 0.000 0.998 236 E CA 1.638 58.058 56.400 0.034 0.000 0.806 236 E CB -0.522 29.194 29.700 0.027 0.000 0.738 236 E HN 0.822 nan 8.360 nan 0.000 0.459 237 A N 0.908 123.730 122.820 0.004 0.000 1.978 237 A HA -0.141 4.159 4.320 -0.034 0.000 0.220 237 A C 2.000 179.565 177.584 -0.030 0.000 1.170 237 A CA 1.468 53.495 52.037 -0.015 0.000 0.636 237 A CB -0.288 18.698 19.000 -0.023 0.000 0.810 237 A HN 0.199 nan 8.150 nan 0.000 0.448 238 R N -1.920 118.561 120.500 -0.031 0.000 2.507 238 R HA 0.307 4.627 4.340 -0.034 0.000 0.298 238 R C 1.056 177.346 176.300 -0.016 0.000 0.999 238 R CA 0.508 56.579 56.100 -0.048 0.000 1.082 238 R CB 0.228 30.472 30.300 -0.094 0.000 1.246 238 R HN 0.641 nan 8.270 nan 0.000 0.553 239 G N 0.292 109.094 108.800 0.004 0.000 2.218 239 G HA2 -0.279 3.661 3.960 -0.034 0.000 0.216 239 G HA3 -0.279 3.661 3.960 -0.034 0.000 0.216 239 G C 0.331 175.260 174.900 0.049 0.000 0.994 239 G CA -0.215 44.898 45.100 0.021 0.000 0.637 239 G HN 0.464 nan 8.290 nan 0.000 0.505 240 A N 0.482 123.343 122.820 0.069 0.000 2.540 240 A HA 0.625 4.924 4.320 -0.034 0.000 0.239 240 A C 0.773 178.411 177.584 0.091 0.000 1.061 240 A CA 0.999 53.109 52.037 0.122 0.000 0.758 240 A CB 0.127 19.240 19.000 0.188 0.000 0.991 240 A HN 0.682 nan 8.150 nan 0.000 0.502 241 R N 0.970 121.525 120.500 0.092 0.000 2.758 241 R HA 0.586 4.905 4.340 -0.034 0.000 0.265 241 R C -0.114 176.218 176.300 0.054 0.000 1.016 241 R CA -0.890 55.248 56.100 0.063 0.000 1.040 241 R CB 0.727 31.061 30.300 0.058 0.000 1.152 241 R HN 0.662 nan 8.270 nan 0.000 0.503 242 R N 0.316 120.839 120.500 0.038 0.000 2.500 242 R HA 0.286 4.605 4.340 -0.034 0.000 0.275 242 R C 0.453 176.768 176.300 0.024 0.000 1.051 242 R CA 0.184 56.300 56.100 0.028 0.000 1.088 242 R CB 0.977 31.289 30.300 0.021 0.000 1.063 242 R HN 0.933 nan 8.270 nan 0.000 0.511 243 G N 0.495 109.305 108.800 0.016 0.000 2.273 243 G HA2 -0.233 3.707 3.960 -0.034 0.000 0.280 243 G HA3 -0.233 3.707 3.960 -0.034 0.000 0.280 243 G C -0.360 174.552 174.900 0.019 0.000 1.047 243 G CA 0.407 45.515 45.100 0.014 0.000 0.869 243 G HN 0.338 nan 8.290 nan 0.000 0.502 244 V N -0.692 119.234 119.914 0.020 0.000 2.876 244 V HA 0.639 4.739 4.120 -0.034 0.000 0.312 244 V C 0.255 176.355 176.094 0.010 0.000 1.085 244 V CA -1.351 60.965 62.300 0.027 0.000 0.945 244 V CB 2.113 33.966 31.823 0.050 0.000 1.017 244 V HN 0.406 nan 8.190 nan 0.000 0.428 245 K N 3.458 123.862 120.400 0.007 0.000 2.322 245 K HA 0.318 4.617 4.320 -0.034 0.000 0.283 245 K C -0.349 176.242 176.600 -0.014 0.000 1.042 245 K CA 0.265 56.543 56.287 -0.015 0.000 0.958 245 K CB 0.395 32.890 32.500 -0.009 0.000 0.984 245 K HN 0.598 nan 8.250 nan 0.000 0.473 246 K N 2.907 123.255 120.400 -0.087 0.000 2.211 246 K HA 0.413 4.712 4.320 -0.034 0.000 0.275 246 K C -1.042 175.511 176.600 -0.078 0.000 1.024 246 K CA -0.959 55.231 56.287 -0.162 0.000 0.887 246 K CB 1.615 33.734 32.500 -0.635 0.000 1.084 246 K HN 0.267 nan 8.250 nan 0.000 0.463 247 V N 4.011 124.008 119.914 0.139 0.000 2.638 247 V HA 0.423 4.522 4.120 -0.034 0.000 0.306 247 V C -0.581 175.733 176.094 0.367 0.000 1.052 247 V CA -0.881 61.545 62.300 0.211 0.000 0.885 247 V CB 1.821 33.758 31.823 0.191 0.000 0.999 247 V HN 0.801 nan 8.190 nan 0.000 0.424 248 M N 4.519 124.314 119.600 0.325 0.000 2.383 248 M HA 0.733 5.192 4.480 -0.034 0.000 0.325 248 M C -1.810 174.674 176.300 0.307 0.000 1.092 248 M CA -0.609 54.887 55.300 0.326 0.000 0.961 248 M CB 1.987 34.767 32.600 0.300 0.000 1.672 248 M HN 0.473 nan 8.290 nan 0.000 0.438 249 V N 6.420 126.483 119.914 0.249 0.000 2.376 249 V HA 0.463 4.563 4.120 -0.034 0.000 0.287 249 V C -0.476 175.744 176.094 0.210 0.000 1.015 249 V CA -0.535 61.917 62.300 0.252 0.000 0.834 249 V CB 1.451 33.382 31.823 0.180 0.000 1.001 249 V HN 0.743 nan 8.190 nan 0.000 0.428 250 I N 5.254 125.955 120.570 0.218 0.000 2.339 250 I HA 0.537 4.687 4.170 -0.034 0.000 0.290 250 I C -0.583 175.641 176.117 0.178 0.000 0.994 250 I CA -0.804 60.618 61.300 0.204 0.000 1.191 250 I CB 1.842 39.956 38.000 0.191 0.000 1.343 250 I HN 0.251 nan 8.210 nan 0.000 0.458 251 V N 4.864 124.878 119.914 0.165 0.000 2.444 251 V HA 0.590 4.690 4.120 -0.034 0.000 0.294 251 V C -0.091 176.080 176.094 0.128 0.000 1.022 251 V CA -0.290 62.055 62.300 0.075 0.000 0.850 251 V CB 1.694 33.492 31.823 -0.043 0.000 0.992 251 V HN 0.850 nan 8.190 nan 0.000 0.426 252 T N 1.842 116.490 114.554 0.156 0.000 2.868 252 T HA 0.435 4.764 4.350 -0.034 0.000 0.306 252 T C -1.010 173.854 174.700 0.275 0.000 1.224 252 T CA -0.316 61.913 62.100 0.215 0.000 1.012 252 T CB 2.007 71.081 68.868 0.343 0.000 1.221 252 T HN 0.853 nan 8.240 nan 0.000 0.499 253 D N 0.767 121.277 120.400 0.184 0.000 2.650 253 D HA 0.388 5.008 4.640 -0.034 0.000 0.265 253 D C 0.353 176.399 176.300 -0.424 0.000 1.339 253 D CA -0.260 53.795 54.000 0.092 0.000 0.816 253 D CB 0.258 41.096 40.800 0.063 0.000 1.091 253 D HN 0.813 nan 8.370 nan 0.000 0.483 254 G N -0.336 108.119 108.800 -0.575 0.000 2.601 254 G HA2 0.359 4.298 3.960 -0.034 0.000 0.291 254 G HA3 0.359 4.298 3.960 -0.034 0.000 0.291 254 G C -1.310 173.346 174.900 -0.407 0.000 1.456 254 G CA -0.866 43.721 45.100 -0.855 0.000 0.804 254 G HN 0.019 nan 8.290 nan 0.000 0.499 255 E N 0.548 120.620 120.200 -0.213 0.000 2.373 255 E HA 0.362 4.691 4.350 -0.034 0.000 0.267 255 E C 0.707 177.409 176.600 0.169 0.000 1.032 255 E CA -0.067 56.426 56.400 0.154 0.000 0.889 255 E CB 0.985 30.809 29.700 0.207 0.000 0.984 255 E HN 0.549 nan 8.360 nan 0.000 0.425 256 S N 1.365 117.182 115.700 0.195 0.000 2.565 256 S HA 0.004 4.453 4.470 -0.034 0.000 0.276 256 S C 0.708 175.422 174.600 0.189 0.000 1.326 256 S CA -0.503 57.811 58.200 0.189 0.000 1.045 256 S CB 1.143 64.432 63.200 0.149 0.000 0.918 256 S HN 0.699 nan 8.310 nan 0.000 0.505 257 H N 1.603 120.742 119.070 0.114 0.000 2.462 257 H HA 0.008 4.543 4.556 -0.034 0.000 0.292 257 H C 0.544 175.956 175.328 0.139 0.000 1.049 257 H CA 1.779 57.889 56.048 0.102 0.000 1.334 257 H CB -0.026 29.788 29.762 0.086 0.000 1.404 257 H HN 0.800 nan 8.280 nan 0.000 0.544 258 D N -0.100 120.339 120.400 0.065 0.000 2.895 258 D HA -0.053 4.566 4.640 -0.034 0.000 0.258 258 D C 0.728 177.082 176.300 0.089 0.000 1.311 258 D CA -0.282 53.787 54.000 0.115 0.000 0.843 258 D CB -1.062 39.779 40.800 0.070 0.000 1.055 258 D HN 0.529 nan 8.370 nan 0.000 0.486 259 N N 1.482 120.251 118.700 0.115 0.000 2.519 259 N HA -0.253 4.466 4.740 -0.034 0.000 0.186 259 N C 1.340 176.887 175.510 0.061 0.000 1.062 259 N CA 0.773 53.865 53.050 0.071 0.000 0.910 259 N CB -0.743 37.794 38.487 0.083 0.000 0.958 259 N HN 0.496 nan 8.380 nan 0.000 0.445 260 H N -0.087 118.955 119.070 -0.047 0.000 2.546 260 H HA 0.193 4.730 4.556 -0.032 0.000 0.277 260 H C 0.868 176.175 175.328 -0.034 0.000 1.004 260 H CA 0.445 56.468 56.048 -0.041 0.000 1.231 260 H CB -0.015 29.715 29.762 -0.053 0.000 1.382 260 H HN 0.065 nan 8.280 nan 0.000 0.580 261 R N 0.447 120.648 120.500 -0.498 0.000 2.265 261 R HA 0.223 4.543 4.340 -0.034 0.000 0.194 261 R C 2.586 178.779 176.300 -0.178 0.000 0.931 261 R CA -0.139 55.731 56.100 -0.382 0.000 1.032 261 R CB -0.262 29.777 30.300 -0.434 0.000 0.980 261 R HN 0.325 nan 8.270 nan 0.000 0.497 262 L N 0.979 122.128 121.223 -0.123 0.000 2.051 262 L HA -0.279 4.040 4.340 -0.034 0.000 0.214 262 L C 2.456 179.288 176.870 -0.064 0.000 1.076 262 L CA 1.597 56.394 54.840 -0.073 0.000 0.758 262 L CB -0.466 41.570 42.059 -0.039 0.000 0.890 262 L HN 0.062 nan 8.230 nan 0.000 0.433 263 K N 0.948 121.313 120.400 -0.058 0.000 2.001 263 K HA -0.264 4.035 4.320 -0.034 0.000 0.214 263 K C 2.058 178.626 176.600 -0.053 0.000 1.050 263 K CA 1.980 58.238 56.287 -0.049 0.000 0.934 263 K CB -0.264 32.213 32.500 -0.038 0.000 0.718 263 K HN -0.054 nan 8.250 nan 0.000 0.443 264 K N 0.134 120.497 120.400 -0.061 0.000 2.002 264 K HA -0.044 4.256 4.320 -0.034 0.000 0.209 264 K C 1.908 178.474 176.600 -0.056 0.000 1.048 264 K CA 1.782 58.035 56.287 -0.057 0.000 0.930 264 K CB -0.710 31.753 32.500 -0.062 0.000 0.714 264 K HN 0.059 nan 8.250 nan 0.000 0.438 265 V N 1.205 121.080 119.914 -0.066 0.000 2.324 265 V HA -0.270 3.829 4.120 -0.034 0.000 0.250 265 V C 2.357 178.422 176.094 -0.047 0.000 1.060 265 V CA 2.145 64.411 62.300 -0.056 0.000 1.042 265 V CB -0.414 31.369 31.823 -0.067 0.000 0.650 265 V HN 0.311 nan 8.190 nan 0.000 0.450 266 I N -0.542 119.998 120.570 -0.050 0.000 2.163 266 I HA -0.270 3.880 4.170 -0.034 0.000 0.240 266 I C 2.669 178.753 176.117 -0.054 0.000 1.081 266 I CA 1.662 62.932 61.300 -0.050 0.000 1.353 266 I CB -0.442 37.526 38.000 -0.053 0.000 1.054 266 I HN 0.317 nan 8.210 nan 0.000 0.407 267 Q N 1.235 121.004 119.800 -0.052 0.000 2.112 267 Q HA -0.263 4.056 4.340 -0.034 0.000 0.206 267 Q C 1.634 177.605 176.000 -0.049 0.000 0.987 267 Q CA 2.010 57.782 55.803 -0.051 0.000 0.858 267 Q CB -0.324 28.387 28.738 -0.045 0.000 0.905 267 Q HN 0.416 nan 8.270 nan 0.000 0.420 268 D N -1.246 119.127 120.400 -0.044 0.000 2.178 268 D HA -0.115 4.504 4.640 -0.034 0.000 0.201 268 D C 1.774 178.046 176.300 -0.047 0.000 0.980 268 D CA 1.119 55.095 54.000 -0.039 0.000 0.842 268 D CB -0.421 40.360 40.800 -0.030 0.000 0.948 268 D HN 0.328 nan 8.370 nan 0.000 0.472 269 C N 0.390 119.660 119.300 -0.050 0.000 2.435 269 C HA -0.050 4.389 4.460 -0.034 0.000 0.279 269 C C 2.597 177.534 174.990 -0.088 0.000 1.321 269 C CA 0.309 59.288 59.018 -0.065 0.000 1.752 269 C CB -0.466 27.243 27.740 -0.051 0.000 1.959 269 C HN 0.298 nan 8.230 nan 0.000 0.500 270 E N 1.554 121.705 120.200 -0.080 0.000 2.072 270 E HA -0.130 4.200 4.350 -0.034 0.000 0.190 270 E C 1.571 178.124 176.600 -0.079 0.000 0.982 270 E CA 1.444 57.791 56.400 -0.088 0.000 0.803 270 E CB -0.338 29.314 29.700 -0.081 0.000 0.755 270 E HN 0.489 nan 8.360 nan 0.000 0.453 271 D N 0.495 120.856 120.400 -0.065 0.000 2.218 271 D HA -0.137 4.483 4.640 -0.034 0.000 0.204 271 D C 0.823 177.085 176.300 -0.063 0.000 0.976 271 D CA 0.900 54.866 54.000 -0.056 0.000 0.853 271 D CB -0.096 40.678 40.800 -0.045 0.000 0.939 271 D HN 0.396 nan 8.370 nan 0.000 0.481 272 E N 0.463 120.617 120.200 -0.077 0.000 2.437 272 E HA 0.047 4.376 4.350 -0.034 0.000 0.189 272 E C -0.318 176.207 176.600 -0.125 0.000 1.054 272 E CA -0.222 56.122 56.400 -0.093 0.000 0.874 272 E CB -0.021 29.620 29.700 -0.099 0.000 1.011 272 E HN 0.135 nan 8.360 nan 0.000 0.474 273 N N 0.913 119.546 118.700 -0.112 0.000 2.727 273 N HA -0.216 4.503 4.740 -0.034 0.000 0.249 273 N C -0.676 174.740 175.510 -0.157 0.000 1.048 273 N CA 0.915 53.895 53.050 -0.117 0.000 0.714 273 N CB -1.371 37.060 38.487 -0.093 0.000 0.959 273 N HN 0.337 nan 8.380 nan 0.000 0.544 274 I N 0.942 121.402 120.570 -0.184 0.000 2.304 274 I HA 0.078 4.228 4.170 -0.034 0.000 0.291 274 I C 1.019 177.046 176.117 -0.150 0.000 1.018 274 I CA -0.354 60.809 61.300 -0.227 0.000 1.260 274 I CB 1.302 39.130 38.000 -0.288 0.000 1.390 274 I HN 0.050 nan 8.210 nan 0.000 0.475 275 Q N 7.186 126.918 119.800 -0.113 0.000 2.296 275 Q HA 0.306 4.625 4.340 -0.034 0.000 0.262 275 Q C -0.852 175.104 176.000 -0.073 0.000 0.981 275 Q CA -0.361 55.368 55.803 -0.124 0.000 0.905 275 Q CB 0.790 29.502 28.738 -0.043 0.000 1.186 275 Q HN 0.541 nan 8.270 nan 0.000 0.399 276 R N 3.552 123.941 120.500 -0.184 0.000 2.437 276 R HA 0.384 4.704 4.340 -0.034 0.000 0.310 276 R C -1.303 174.950 176.300 -0.078 0.000 0.955 276 R CA -0.353 55.717 56.100 -0.050 0.000 0.851 276 R CB 1.223 31.504 30.300 -0.032 0.000 1.161 276 R HN 0.472 nan 8.270 nan 0.000 0.446 277 F N 1.576 121.655 119.950 0.214 0.000 2.402 277 F HA 0.296 4.806 4.527 -0.028 0.000 0.355 277 F C 0.457 176.395 175.800 0.229 0.000 1.123 277 F CA -0.554 57.614 58.000 0.279 0.000 1.021 277 F CB 1.825 40.969 39.000 0.241 0.000 1.160 277 F HN 0.423 nan 8.300 nan 0.000 0.451 278 S N 4.152 120.101 115.700 0.414 0.000 2.509 278 S HA 0.854 5.304 4.470 -0.034 0.000 0.297 278 S C -0.781 174.003 174.600 0.306 0.000 1.118 278 S CA -0.687 57.712 58.200 0.331 0.000 1.074 278 S CB 1.477 64.863 63.200 0.311 0.000 1.038 278 S HN 0.496 nan 8.310 nan 0.000 0.498 279 I N 1.884 122.552 120.570 0.164 0.000 2.447 279 I HA 0.583 4.733 4.170 -0.034 0.000 0.287 279 I C -0.237 175.880 176.117 0.001 0.000 1.023 279 I CA -0.905 60.400 61.300 0.009 0.000 1.083 279 I CB 1.935 39.871 38.000 -0.106 0.000 1.245 279 I HN 0.873 nan 8.210 nan 0.000 0.434 280 A N 7.746 130.517 122.820 -0.083 0.000 2.287 280 A HA 0.753 5.052 4.320 -0.034 0.000 0.317 280 A C -0.529 177.042 177.584 -0.022 0.000 1.220 280 A CA -0.435 51.556 52.037 -0.077 0.000 0.835 280 A CB 0.464 19.269 19.000 -0.325 0.000 1.180 280 A HN 0.696 nan 8.150 nan 0.000 0.500 281 I N 3.540 124.182 120.570 0.120 0.000 2.297 281 I HA 0.112 4.261 4.170 -0.034 0.000 0.291 281 I C -0.059 176.185 176.117 0.212 0.000 1.033 281 I CA -0.375 60.982 61.300 0.095 0.000 1.253 281 I CB 1.436 39.463 38.000 0.045 0.000 1.396 281 I HN 0.543 nan 8.210 nan 0.000 0.476 282 L N 6.271 127.595 121.223 0.169 0.000 2.627 282 L HA 0.186 4.505 4.340 -0.034 0.000 0.232 282 L C 2.060 179.036 176.870 0.177 0.000 1.150 282 L CA 0.550 55.517 54.840 0.212 0.000 0.917 282 L CB -0.614 41.553 42.059 0.180 0.000 1.104 282 L HN 0.729 nan 8.230 nan 0.000 0.445 283 G N -0.133 108.748 108.800 0.135 0.000 2.480 283 G HA2 -0.309 3.631 3.960 -0.034 0.000 0.216 283 G HA3 -0.309 3.631 3.960 -0.034 0.000 0.216 283 G C 1.729 176.714 174.900 0.142 0.000 1.200 283 G CA 1.153 46.325 45.100 0.120 0.000 0.782 283 G HN 0.506 nan 8.290 nan 0.000 0.554 284 S N -0.578 115.217 115.700 0.159 0.000 2.402 284 S HA -0.063 4.386 4.470 -0.034 0.000 0.229 284 S C 2.170 176.885 174.600 0.191 0.000 1.021 284 S CA 1.172 59.465 58.200 0.155 0.000 0.974 284 S CB -0.511 62.775 63.200 0.145 0.000 0.800 284 S HN 0.338 nan 8.310 nan 0.000 0.484 285 Y N 2.872 123.175 120.300 0.005 0.000 2.133 285 Y HA 0.006 4.536 4.550 -0.033 0.000 0.287 285 Y C 2.445 178.365 175.900 0.033 0.000 1.134 285 Y CA 0.915 59.018 58.100 0.005 0.000 1.133 285 Y CB -1.129 37.346 38.460 0.026 0.000 0.987 285 Y HN 0.352 nan 8.280 nan 0.000 0.502 286 N N -0.406 118.427 118.700 0.223 0.000 2.069 286 N HA -0.191 4.529 4.740 -0.034 0.000 0.191 286 N C 1.799 177.359 175.510 0.083 0.000 1.031 286 N CA 1.045 54.176 53.050 0.135 0.000 0.852 286 N CB -0.204 38.357 38.487 0.123 0.000 1.018 286 N HN 0.276 nan 8.380 nan 0.000 0.423 287 R N 0.018 120.566 120.500 0.080 0.000 2.193 287 R HA -0.042 4.278 4.340 -0.034 0.000 0.229 287 R C 1.852 178.165 176.300 0.022 0.000 1.110 287 R CA 1.019 57.149 56.100 0.050 0.000 0.988 287 R CB -0.127 30.206 30.300 0.055 0.000 0.871 287 R HN 0.246 nan 8.270 nan 0.000 0.458 288 G N -0.275 108.530 108.800 0.008 0.000 3.088 288 G HA2 -0.086 3.853 3.960 -0.034 0.000 0.217 288 G HA3 -0.086 3.853 3.960 -0.034 0.000 0.217 288 G C 0.244 175.118 174.900 -0.043 0.000 1.159 288 G CA -0.287 44.791 45.100 -0.036 0.000 0.760 288 G HN 0.471 nan 8.290 nan 0.000 0.550 289 N N -0.792 117.903 118.700 -0.009 0.000 2.754 289 N HA -0.150 4.569 4.740 -0.034 0.000 0.248 289 N C -0.400 175.096 175.510 -0.023 0.000 1.093 289 N CA -0.208 52.842 53.050 -0.001 0.000 0.699 289 N CB -0.916 37.568 38.487 -0.005 0.000 1.016 289 N HN 0.223 nan 8.380 nan 0.000 0.552 290 L N 0.705 121.897 121.223 -0.052 0.000 2.343 290 L HA 0.345 4.664 4.340 -0.034 0.000 0.275 290 L C 1.027 177.920 176.870 0.038 0.000 1.056 290 L CA -0.620 54.154 54.840 -0.110 0.000 0.804 290 L CB 1.598 43.400 42.059 -0.428 0.000 1.203 290 L HN 0.059 nan 8.230 nan 0.000 0.440 291 S N 0.239 115.974 115.700 0.058 0.000 2.537 291 S HA 0.061 4.511 4.470 -0.034 0.000 0.286 291 S C 0.969 175.748 174.600 0.298 0.000 1.299 291 S CA -0.147 58.138 58.200 0.141 0.000 1.067 291 S CB 0.439 63.699 63.200 0.100 0.000 0.864 291 S HN 0.779 nan 8.310 nan 0.000 0.494 292 T N 1.749 116.491 114.554 0.313 0.000 3.054 292 T HA 0.244 4.573 4.350 -0.034 0.000 0.255 292 T C 1.108 175.966 174.700 0.263 0.000 1.035 292 T CA -0.432 61.908 62.100 0.400 0.000 0.941 292 T CB 0.063 69.143 68.868 0.353 0.000 1.026 292 T HN 0.563 nan 8.240 nan 0.000 0.533 293 E N 2.965 123.276 120.200 0.184 0.000 2.033 293 E HA -0.128 4.201 4.350 -0.034 0.000 0.199 293 E C 1.957 178.618 176.600 0.103 0.000 1.011 293 E CA 1.364 57.831 56.400 0.112 0.000 0.815 293 E CB -0.232 29.519 29.700 0.085 0.000 0.755 293 E HN 0.567 nan 8.360 nan 0.000 0.451 294 K N -0.064 120.420 120.400 0.140 0.000 2.057 294 K HA -0.132 4.167 4.320 -0.034 0.000 0.207 294 K C 2.134 178.836 176.600 0.170 0.000 1.049 294 K CA 1.091 57.456 56.287 0.129 0.000 0.931 294 K CB -0.358 32.228 32.500 0.144 0.000 0.714 294 K HN 0.032 nan 8.250 nan 0.000 0.440 295 F N 1.944 121.927 119.950 0.055 0.000 2.069 295 F HA -0.234 4.273 4.527 -0.034 0.000 0.298 295 F C 1.968 177.756 175.800 -0.020 0.000 1.113 295 F CA 1.200 59.195 58.000 -0.008 0.000 1.214 295 F CB -0.742 38.167 39.000 -0.152 0.000 0.978 295 F HN -0.283 nan 8.300 nan 0.000 0.474 296 V N 0.983 120.770 119.914 -0.212 0.000 2.287 296 V HA -0.335 3.765 4.120 -0.034 0.000 0.248 296 V C 2.505 178.396 176.094 -0.338 0.000 1.053 296 V CA 2.304 64.419 62.300 -0.308 0.000 1.027 296 V CB -0.884 30.882 31.823 -0.095 0.000 0.646 296 V HN 0.531 nan 8.190 nan 0.000 0.447 297 E N 0.108 120.194 120.200 -0.189 0.000 2.110 297 E HA -0.305 4.025 4.350 -0.034 0.000 0.193 297 E C 2.217 178.709 176.600 -0.180 0.000 0.988 297 E CA 1.782 58.071 56.400 -0.185 0.000 0.804 297 E CB -0.155 29.496 29.700 -0.082 0.000 0.745 297 E HN 0.759 nan 8.360 nan 0.000 0.458 298 E N 0.054 120.192 120.200 -0.104 0.000 2.047 298 E HA -0.172 4.157 4.350 -0.034 0.000 0.191 298 E C 2.055 178.599 176.600 -0.093 0.000 0.987 298 E CA 1.161 57.531 56.400 -0.049 0.000 0.799 298 E CB 0.017 29.759 29.700 0.070 0.000 0.752 298 E HN 0.305 nan 8.360 nan 0.000 0.449 299 I N 1.472 121.950 120.570 -0.153 0.000 2.394 299 I HA -0.192 3.957 4.170 -0.034 0.000 0.251 299 I C 2.359 178.367 176.117 -0.181 0.000 1.136 299 I CA 1.230 62.476 61.300 -0.089 0.000 1.425 299 I CB -1.034 36.928 38.000 -0.063 0.000 1.079 299 I HN 0.133 nan 8.210 nan 0.000 0.425 300 K N 1.121 121.183 120.400 -0.563 0.000 2.057 300 K HA -0.160 4.139 4.320 -0.034 0.000 0.207 300 K C 2.277 178.688 176.600 -0.315 0.000 1.049 300 K CA 1.772 57.592 56.287 -0.778 0.000 0.931 300 K CB 0.009 31.960 32.500 -0.914 0.000 0.714 300 K HN 0.397 nan 8.250 nan 0.000 0.440 301 S N 0.364 115.931 115.700 -0.220 0.000 2.469 301 S HA -0.104 4.346 4.470 -0.034 0.000 0.238 301 S C 1.816 176.363 174.600 -0.089 0.000 0.998 301 S CA 0.848 58.969 58.200 -0.131 0.000 0.957 301 S CB -0.424 62.718 63.200 -0.097 0.000 0.764 301 S HN 0.267 nan 8.310 nan 0.000 0.514 302 I N 1.724 122.256 120.570 -0.063 0.000 2.406 302 I HA 0.100 4.250 4.170 -0.034 0.000 0.249 302 I C 1.711 177.816 176.117 -0.020 0.000 1.122 302 I CA 0.322 61.609 61.300 -0.021 0.000 1.431 302 I CB -0.671 37.347 38.000 0.031 0.000 1.087 302 I HN 0.346 nan 8.210 nan 0.000 0.424 303 A N 0.820 123.640 122.820 0.000 0.000 2.483 303 A HA 0.208 4.507 4.320 -0.034 0.000 0.238 303 A C 0.555 178.055 177.584 -0.139 0.000 1.070 303 A CA 0.095 52.133 52.037 0.002 0.000 0.770 303 A CB 0.099 19.181 19.000 0.136 0.000 1.008 303 A HN 0.231 nan 8.150 nan 0.000 0.497 304 S N 0.426 115.922 115.700 -0.341 0.000 2.603 304 S HA 0.240 4.689 4.470 -0.034 0.000 0.268 304 S C 0.283 174.589 174.600 -0.490 0.000 1.317 304 S CA -0.334 57.544 58.200 -0.536 0.000 1.012 304 S CB 0.671 63.319 63.200 -0.920 0.000 0.926 304 S HN 0.753 nan 8.310 nan 0.000 0.539 305 E N 0.984 120.995 120.200 -0.315 0.000 2.319 305 E HA 0.234 4.564 4.350 -0.034 0.000 0.268 305 E C -1.494 175.076 176.600 -0.048 0.000 1.050 305 E CA -1.889 54.436 56.400 -0.124 0.000 0.878 305 E CB 0.535 30.184 29.700 -0.085 0.000 1.066 305 E HN 0.264 nan 8.360 nan 0.000 0.406 306 P HA -0.278 nan 4.420 nan 0.000 0.219 306 P C 0.108 177.447 177.300 0.065 0.000 1.159 306 P CA 2.276 65.423 63.100 0.078 0.000 0.944 306 P CB 0.209 31.963 31.700 0.090 0.000 0.792 307 T N -4.598 110.045 114.554 0.149 0.000 8.823 307 T HA -0.124 4.206 4.350 -0.034 0.000 0.317 307 T C 1.028 175.798 174.700 0.116 0.000 2.029 307 T CA 0.744 62.907 62.100 0.104 0.000 3.437 307 T CB -1.976 66.898 68.868 0.011 0.000 1.517 307 T HN 0.109 nan 8.240 nan 0.000 0.356 308 E N 1.713 121.946 120.200 0.056 0.000 2.333 308 E HA 0.028 4.357 4.350 -0.034 0.000 0.198 308 E C 1.880 178.441 176.600 -0.066 0.000 1.007 308 E CA 0.854 57.262 56.400 0.013 0.000 0.845 308 E CB 0.007 29.704 29.700 -0.006 0.000 0.766 308 E HN 0.343 nan 8.360 nan 0.000 0.507 309 K N -0.820 119.562 120.400 -0.030 0.000 2.335 309 K HA 0.105 4.404 4.320 -0.034 0.000 0.195 309 K C 1.003 177.522 176.600 -0.136 0.000 1.058 309 K CA 0.613 56.828 56.287 -0.119 0.000 0.988 309 K CB 0.240 32.666 32.500 -0.122 0.000 0.880 309 K HN 0.293 nan 8.250 nan 0.000 0.513 310 H N -1.721 117.377 119.070 0.046 0.000 2.648 310 H HA 0.144 4.683 4.556 -0.028 0.000 0.265 310 H C -0.350 175.171 175.328 0.323 0.000 0.961 310 H CA -0.223 55.876 56.048 0.085 0.000 1.185 310 H CB 0.282 29.881 29.762 -0.272 0.000 1.449 310 H HN -0.065 nan 8.280 nan 0.000 0.523 311 F N 0.879 120.891 119.950 0.104 0.000 2.421 311 F HA 0.440 4.946 4.527 -0.036 0.000 0.337 311 F C -1.457 174.294 175.800 -0.082 0.000 1.105 311 F CA -1.639 56.414 58.000 0.088 0.000 1.049 311 F CB 0.551 39.547 39.000 -0.007 0.000 1.139 311 F HN -0.210 nan 8.300 nan 0.000 0.479 312 F N 4.894 124.312 119.950 -0.887 0.000 2.507 312 F HA 0.293 4.798 4.527 -0.037 0.000 0.328 312 F C -0.174 174.990 175.800 -1.060 0.000 1.136 312 F CA -0.951 56.600 58.000 -0.748 0.000 0.930 312 F CB 1.294 40.105 39.000 -0.316 0.000 1.166 312 F HN 0.430 nan 8.300 nan 0.000 0.436 313 N N 3.527 121.826 118.700 -0.667 0.000 2.462 313 N HA 0.315 5.034 4.740 -0.034 0.000 0.242 313 N C -1.506 173.915 175.510 -0.147 0.000 1.010 313 N CA -0.046 52.773 53.050 -0.384 0.000 0.939 313 N CB 1.102 39.493 38.487 -0.160 0.000 1.127 313 N HN 0.324 nan 8.380 nan 0.000 0.509 314 V N 3.445 123.294 119.914 -0.109 0.000 2.370 314 V HA 0.121 4.220 4.120 -0.034 0.000 0.283 314 V C 1.706 177.790 176.094 -0.016 0.000 1.023 314 V CA -0.494 61.772 62.300 -0.057 0.000 0.857 314 V CB 1.012 32.778 31.823 -0.095 0.000 0.985 314 V HN 0.796 nan 8.190 nan 0.000 0.443 315 S N 2.952 118.653 115.700 0.002 0.000 2.370 315 S HA -0.101 4.348 4.470 -0.034 0.000 0.226 315 S C 0.508 175.133 174.600 0.040 0.000 1.033 315 S CA 1.250 59.468 58.200 0.030 0.000 1.011 315 S CB -0.233 62.984 63.200 0.028 0.000 0.852 315 S HN 0.929 nan 8.310 nan 0.000 0.457 316 D N -0.983 119.428 120.400 0.019 0.000 2.622 316 D HA 0.245 4.865 4.640 -0.034 0.000 0.255 316 D C -0.201 176.094 176.300 -0.008 0.000 1.246 316 D CA -0.605 53.410 54.000 0.025 0.000 0.795 316 D CB 0.879 41.701 40.800 0.037 0.000 1.369 316 D HN -0.060 nan 8.370 nan 0.000 0.425 317 E N 0.191 120.389 120.200 -0.004 0.000 2.086 317 E HA -0.131 4.199 4.350 -0.034 0.000 0.200 317 E C 1.830 178.393 176.600 -0.062 0.000 1.012 317 E CA 1.511 57.884 56.400 -0.044 0.000 0.812 317 E CB -0.193 29.493 29.700 -0.024 0.000 0.743 317 E HN 0.418 nan 8.360 nan 0.000 0.453 318 L N -0.283 120.919 121.223 -0.036 0.000 2.362 318 L HA -0.053 4.266 4.340 -0.034 0.000 0.219 318 L C 1.994 178.846 176.870 -0.031 0.000 1.134 318 L CA 0.755 55.574 54.840 -0.035 0.000 0.807 318 L CB -0.373 41.675 42.059 -0.019 0.000 0.927 318 L HN 0.149 nan 8.230 nan 0.000 0.447 319 A N -0.600 122.201 122.820 -0.032 0.000 2.238 319 A HA 0.063 4.363 4.320 -0.034 0.000 0.210 319 A C 2.184 179.740 177.584 -0.048 0.000 1.179 319 A CA 0.037 52.057 52.037 -0.027 0.000 0.827 319 A CB -0.128 18.862 19.000 -0.016 0.000 0.856 319 A HN 0.286 nan 8.150 nan 0.000 0.488 320 L N 0.282 121.449 121.223 -0.093 0.000 2.013 320 L HA -0.226 4.093 4.340 -0.034 0.000 0.212 320 L C 2.609 179.472 176.870 -0.012 0.000 1.073 320 L CA 2.102 56.839 54.840 -0.173 0.000 0.753 320 L CB -0.419 41.457 42.059 -0.305 0.000 0.890 320 L HN 0.469 nan 8.230 nan 0.000 0.432 321 V N -3.643 116.301 119.914 0.050 0.000 2.867 321 V HA -0.191 3.908 4.120 -0.034 0.000 0.260 321 V C 2.321 178.444 176.094 0.049 0.000 1.099 321 V CA 1.777 64.133 62.300 0.094 0.000 1.122 321 V CB -1.733 30.111 31.823 0.036 0.000 0.708 321 V HN 0.657 nan 8.190 nan 0.000 0.490 322 T N -0.545 114.024 114.554 0.025 0.000 3.118 322 T HA 0.080 4.410 4.350 -0.034 0.000 0.260 322 T C 1.550 176.269 174.700 0.032 0.000 1.139 322 T CA 1.243 63.355 62.100 0.020 0.000 1.085 322 T CB -0.614 68.264 68.868 0.017 0.000 0.934 322 T HN 0.801 nan 8.240 nan 0.000 0.518 323 I N -2.131 118.455 120.570 0.026 0.000 3.941 323 I HA 0.300 4.450 4.170 -0.034 0.000 0.321 323 I C 1.920 178.004 176.117 -0.054 0.000 1.284 323 I CA -0.350 60.951 61.300 0.003 0.000 1.226 323 I CB -0.314 37.612 38.000 -0.124 0.000 1.045 323 I HN -0.071 nan 8.210 nan 0.000 0.420 324 V N 2.369 122.274 119.914 -0.015 0.000 2.278 324 V HA -0.367 3.733 4.120 -0.034 0.000 0.251 324 V C 2.810 178.852 176.094 -0.086 0.000 1.062 324 V CA 2.768 65.020 62.300 -0.080 0.000 1.038 324 V CB -0.793 30.971 31.823 -0.097 0.000 0.646 324 V HN 0.566 nan 8.190 nan 0.000 0.447 325 K N -0.787 119.586 120.400 -0.045 0.000 2.025 325 K HA -0.172 4.127 4.320 -0.034 0.000 0.207 325 K C 2.200 178.796 176.600 -0.007 0.000 1.049 325 K CA 1.958 58.225 56.287 -0.032 0.000 0.933 325 K CB -0.306 32.184 32.500 -0.017 0.000 0.714 325 K HN 0.526 nan 8.250 nan 0.000 0.438 326 T N 2.101 116.675 114.554 0.033 0.000 2.674 326 T HA -0.166 4.163 4.350 -0.034 0.000 0.265 326 T C 1.724 176.475 174.700 0.086 0.000 1.039 326 T CA 1.395 63.556 62.100 0.102 0.000 1.150 326 T CB -0.273 68.728 68.868 0.221 0.000 0.864 326 T HN 0.181 nan 8.240 nan 0.000 0.427 327 L N 1.510 122.704 121.223 -0.050 0.000 2.012 327 L HA 0.060 4.380 4.340 -0.034 0.000 0.210 327 L C 2.538 179.286 176.870 -0.204 0.000 1.073 327 L CA 2.221 56.908 54.840 -0.256 0.000 0.748 327 L CB -1.294 40.449 42.059 -0.527 0.000 0.891 327 L HN 0.285 nan 8.230 nan 0.000 0.431 328 G N -0.168 108.564 108.800 -0.114 0.000 2.514 328 G HA2 -0.356 3.584 3.960 -0.034 0.000 0.217 328 G HA3 -0.356 3.584 3.960 -0.034 0.000 0.217 328 G C 1.301 176.271 174.900 0.118 0.000 1.198 328 G CA 0.988 46.084 45.100 -0.008 0.000 0.780 328 G HN 0.710 nan 8.290 nan 0.000 0.565 329 E N 0.169 120.404 120.200 0.059 0.000 2.268 329 E HA -0.049 4.280 4.350 -0.034 0.000 0.195 329 E C 2.416 179.098 176.600 0.138 0.000 0.995 329 E CA 0.505 56.963 56.400 0.098 0.000 0.836 329 E CB -0.223 29.505 29.700 0.047 0.000 0.763 329 E HN 0.411 nan 8.360 nan 0.000 0.491 330 R N 0.520 121.073 120.500 0.088 0.000 2.093 330 R HA 0.103 4.422 4.340 -0.034 0.000 0.224 330 R C 2.464 178.840 176.300 0.128 0.000 1.101 330 R CA 0.939 57.111 56.100 0.120 0.000 0.979 330 R CB -0.202 30.198 30.300 0.167 0.000 0.877 330 R HN 0.213 nan 8.270 nan 0.000 0.441 331 I N 0.154 120.665 120.570 -0.098 0.000 2.264 331 I HA -0.288 3.861 4.170 -0.034 0.000 0.248 331 I C 1.532 177.554 176.117 -0.158 0.000 1.111 331 I CA 1.614 62.804 61.300 -0.185 0.000 1.382 331 I CB -0.139 37.633 38.000 -0.380 0.000 1.060 331 I HN 0.072 nan 8.210 nan 0.000 0.418 332 F N 0.406 120.372 119.950 0.026 0.000 2.274 332 F HA 0.247 4.757 4.527 -0.029 0.000 0.288 332 F C 1.641 177.476 175.800 0.057 0.000 1.069 332 F CA 0.370 58.395 58.000 0.042 0.000 1.343 332 F CB -0.597 38.410 39.000 0.012 0.000 1.089 332 F HN -0.121 nan 8.300 nan 0.000 0.517 333 A N 0.000 122.962 122.820 0.237 0.000 2.254 333 A HA 0.000 4.299 4.320 -0.034 0.000 0.244 333 A CA 0.000 52.129 52.037 0.153 0.000 0.836 333 A CB 0.000 19.071 19.000 0.119 0.000 0.831 333 A HN 0.000 nan 8.150 nan 0.000 0.486