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 2bpe_1_B DATA FIRST_RESID 117 DATA SEQUENCE QScLPNWIMH GKScYLFSFS GNSWYGSKRH cSQLGAHLLK IDNSKEFEFI DATA SEQUENCE ESQTSSHRIN AFWIGLSRNQ SEGPWFWEDG SAFFPNSFQV RNAVPQESLL DATA SEQUENCE HNcVWIHGSE VYNQIcNTSS YSIcEKELK 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 117 Q HA 0.000 nan 4.340 nan 0.000 0.214 117 Q C 0.000 175.977 176.000 -0.038 0.000 1.003 117 Q CA 0.000 55.781 55.803 -0.037 0.000 1.022 117 Q CB 0.000 28.711 28.738 -0.045 0.000 1.108 118 S N -0.050 115.620 115.700 -0.050 0.000 2.593 118 S HA 0.794 5.265 4.470 0.002 0.000 0.297 118 S C -0.405 174.150 174.600 -0.076 0.000 1.112 118 S CA -0.568 57.602 58.200 -0.051 0.000 1.043 118 S CB 1.394 64.562 63.200 -0.054 0.000 1.054 118 S HN 0.544 nan 8.310 nan 0.000 0.516 119 c N 2.249 120.819 118.600 -0.051 0.000 2.470 119 c HA 0.639 5.210 4.570 0.002 0.000 0.341 119 c C -0.066 173.975 174.090 -0.082 0.000 1.190 119 c CA -0.933 55.352 56.329 -0.074 0.000 1.904 119 c CB 0.815 43.361 42.510 0.060 0.000 2.354 119 c HN 0.838 nan 8.230 nan 0.000 0.509 120 L N 2.924 124.016 121.223 -0.219 0.000 2.452 120 L HA 0.322 4.663 4.340 0.002 0.000 0.267 120 L C -1.956 174.984 176.870 0.115 0.000 1.188 120 L CA -1.889 52.858 54.840 -0.155 0.000 0.821 120 L CB -0.499 41.295 42.059 -0.441 0.000 1.102 120 L HN 0.428 nan 8.230 nan 0.000 0.470 121 P HA 0.010 nan 4.420 nan 0.000 0.263 121 P C 0.081 177.555 177.300 0.291 0.000 1.175 121 P CA 0.562 63.762 63.100 0.167 0.000 0.761 121 P CB 0.254 32.023 31.700 0.116 0.000 0.794 122 N N -1.443 117.400 118.700 0.238 0.000 2.965 122 N HA -0.171 4.570 4.740 0.002 0.000 0.232 122 N C -0.751 174.907 175.510 0.246 0.000 0.913 122 N CA 1.126 54.304 53.050 0.212 0.000 0.981 122 N CB -1.510 37.072 38.487 0.159 0.000 1.077 122 N HN 0.427 nan 8.380 nan 0.000 0.589 123 W N 1.931 123.291 121.300 0.101 0.000 2.417 123 W HA 0.642 5.303 4.660 0.001 0.000 0.317 123 W C 0.892 177.509 176.519 0.163 0.000 1.121 123 W CA -0.359 57.065 57.345 0.132 0.000 1.208 123 W CB 0.479 29.979 29.460 0.067 0.000 1.253 123 W HN -0.097 nan 8.180 nan 0.000 0.533 124 I N 4.810 125.652 120.570 0.453 0.000 2.385 124 I HA 0.252 4.423 4.170 0.002 0.000 0.294 124 I C 0.381 176.756 176.117 0.430 0.000 0.988 124 I CA -1.037 60.507 61.300 0.406 0.000 1.265 124 I CB 1.065 39.358 38.000 0.489 0.000 1.388 124 I HN 0.198 nan 8.210 nan 0.000 0.480 125 M N 6.683 126.446 119.600 0.270 0.000 2.233 125 M HA 0.336 4.817 4.480 0.002 0.000 0.355 125 M C -1.232 175.139 176.300 0.119 0.000 1.191 125 M CA 0.153 55.563 55.300 0.184 0.000 1.101 125 M CB 0.681 33.330 32.600 0.083 0.000 1.592 125 M HN 0.667 nan 8.290 nan 0.000 0.461 126 H N 2.823 121.889 119.070 -0.006 0.000 3.086 126 H HA 0.370 4.927 4.556 0.002 0.000 0.353 126 H C 0.344 175.646 175.328 -0.044 0.000 1.134 126 H CA 0.815 56.707 56.048 -0.260 0.000 1.248 126 H CB 1.358 30.435 29.762 -1.141 0.000 1.878 126 H HN 0.949 nan 8.280 nan 0.000 0.527 127 G N 4.511 112.915 108.800 -0.660 0.000 2.602 127 G HA2 -0.357 3.604 3.960 0.002 0.000 0.310 127 G HA3 -0.357 3.604 3.960 0.002 0.000 0.310 127 G C 0.322 175.146 174.900 -0.126 0.000 1.183 127 G CA 0.799 45.698 45.100 -0.334 0.000 0.979 127 G HN 0.597 nan 8.290 nan 0.000 0.545 128 K N 0.756 121.134 120.400 -0.037 0.000 2.537 128 K HA 0.528 4.849 4.320 0.002 0.000 0.206 128 K C -0.136 176.436 176.600 -0.046 0.000 1.041 128 K CA 0.254 56.520 56.287 -0.036 0.000 1.090 128 K CB 0.742 33.229 32.500 -0.021 0.000 0.833 128 K HN 0.295 nan 8.250 nan 0.000 0.493 129 S N -0.225 115.439 115.700 -0.060 0.000 2.627 129 S HA 0.458 4.929 4.470 0.002 0.000 0.283 129 S C -0.947 173.502 174.600 -0.251 0.000 1.127 129 S CA -0.715 57.350 58.200 -0.224 0.000 0.863 129 S CB 1.828 64.749 63.200 -0.465 0.000 1.121 129 S HN 0.163 nan 8.310 nan 0.000 0.479 130 c N 2.221 120.638 118.600 -0.306 0.000 2.382 130 c HA 0.710 5.281 4.570 0.002 0.000 0.327 130 c C -1.151 172.898 174.090 -0.068 0.000 1.250 130 c CA -0.776 55.527 56.329 -0.042 0.000 1.707 130 c CB -0.600 41.927 42.510 0.028 0.000 2.272 130 c HN 0.827 nan 8.230 nan 0.000 0.506 131 Y N 1.960 122.522 120.300 0.437 0.000 2.376 131 Y HA 0.600 5.151 4.550 0.002 0.000 0.340 131 Y C -0.037 175.799 175.900 -0.107 0.000 0.965 131 Y CA -0.781 57.440 58.100 0.201 0.000 1.078 131 Y CB 0.986 39.603 38.460 0.261 0.000 1.193 131 Y HN 0.467 nan 8.280 nan 0.000 0.452 132 L N 4.695 125.544 121.223 -0.623 0.000 2.280 132 L HA 0.465 4.806 4.340 0.002 0.000 0.287 132 L C -1.457 175.093 176.870 -0.533 0.000 1.023 132 L CA -0.706 53.587 54.840 -0.912 0.000 0.819 132 L CB 0.542 41.562 42.059 -1.731 0.000 1.212 132 L HN 0.617 nan 8.230 nan 0.000 0.420 133 F N 2.965 122.742 119.950 -0.288 0.000 2.405 133 F HA 0.130 4.658 4.527 0.002 0.000 0.358 133 F C 0.982 176.602 175.800 -0.300 0.000 1.151 133 F CA 0.096 57.903 58.000 -0.322 0.000 1.161 133 F CB 1.216 40.012 39.000 -0.339 0.000 1.245 133 F HN 0.367 nan 8.300 nan 0.000 0.545 134 S N 4.712 120.278 115.700 -0.223 0.000 2.399 134 S HA 0.315 4.787 4.470 0.002 0.000 0.301 134 S C 0.009 174.330 174.600 -0.465 0.000 1.093 134 S CA -0.524 57.562 58.200 -0.189 0.000 1.077 134 S CB -0.342 62.813 63.200 -0.075 0.000 0.980 134 S HN 0.415 nan 8.310 nan 0.000 0.494 135 F N 3.854 123.542 119.950 -0.437 0.000 2.913 135 F HA 0.344 4.872 4.527 0.002 0.000 0.306 135 F C 1.117 176.256 175.800 -1.102 0.000 1.205 135 F CA -0.164 57.165 58.000 -1.119 0.000 1.359 135 F CB 0.115 38.729 39.000 -0.644 0.000 1.260 135 F HN 0.414 nan 8.300 nan 0.000 0.545 136 S N -0.244 115.070 115.700 -0.642 0.000 2.547 136 S HA 0.720 5.191 4.470 0.002 0.000 0.281 136 S C -0.035 174.593 174.600 0.047 0.000 1.118 136 S CA -0.717 57.356 58.200 -0.212 0.000 0.947 136 S CB 1.152 64.237 63.200 -0.192 0.000 1.053 136 S HN 0.382 nan 8.310 nan 0.000 0.482 137 G N 3.238 112.143 108.800 0.175 0.000 2.370 137 G HA2 0.492 4.454 3.960 0.002 0.000 0.272 137 G HA3 0.492 4.454 3.960 0.002 0.000 0.272 137 G C -0.577 174.403 174.900 0.134 0.000 1.208 137 G CA -0.197 45.018 45.100 0.192 0.000 0.856 137 G HN 0.626 nan 8.290 nan 0.000 0.500 138 N N -0.543 118.279 118.700 0.202 0.000 2.710 138 N HA 0.336 5.077 4.740 0.002 0.000 0.257 138 N C 0.189 175.910 175.510 0.350 0.000 1.327 138 N CA -0.431 52.740 53.050 0.203 0.000 0.861 138 N CB 2.169 40.733 38.487 0.127 0.000 1.532 138 N HN 0.613 nan 8.380 nan 0.000 0.499 139 S N -0.172 115.677 115.700 0.249 0.000 2.587 139 S HA 0.010 4.481 4.470 0.002 0.000 0.260 139 S C 1.299 175.788 174.600 -0.185 0.000 1.353 139 S CA -0.256 58.068 58.200 0.206 0.000 0.995 139 S CB 0.618 63.941 63.200 0.205 0.000 0.912 139 S HN 0.786 nan 8.310 nan 0.000 0.568 140 W N 1.016 121.653 121.300 -1.104 0.000 2.338 140 W HA -0.160 4.502 4.660 0.003 0.000 0.304 140 W C 1.712 177.810 176.519 -0.700 0.000 1.212 140 W CA 1.474 57.907 57.345 -1.521 0.000 1.264 140 W CB -0.688 27.627 29.460 -1.910 0.000 1.142 140 W HN 0.856 nan 8.180 nan 0.000 0.512 141 Y N -0.214 120.009 120.300 -0.128 0.000 2.145 141 Y HA -0.102 4.449 4.550 0.002 0.000 0.286 141 Y C 2.748 178.548 175.900 -0.168 0.000 1.145 141 Y CA 1.508 59.524 58.100 -0.141 0.000 1.148 141 Y CB -1.387 37.090 38.460 0.028 0.000 0.981 141 Y HN 0.022 nan 8.280 nan 0.000 0.507 142 G N -0.858 107.979 108.800 0.062 0.000 2.432 142 G HA2 -0.220 3.741 3.960 0.002 0.000 0.219 142 G HA3 -0.220 3.741 3.960 0.002 0.000 0.219 142 G C 1.780 176.684 174.900 0.006 0.000 1.135 142 G CA 1.170 46.297 45.100 0.046 0.000 0.767 142 G HN 0.369 nan 8.290 nan 0.000 0.550 143 S N 0.101 115.760 115.700 -0.068 0.000 2.368 143 S HA -0.056 4.415 4.470 0.002 0.000 0.224 143 S C 2.110 176.636 174.600 -0.124 0.000 1.029 143 S CA 1.354 59.527 58.200 -0.045 0.000 0.988 143 S CB -0.163 63.020 63.200 -0.029 0.000 0.838 143 S HN 0.489 nan 8.310 nan 0.000 0.462 144 K N 1.260 121.457 120.400 -0.337 0.000 2.032 144 K HA -0.083 4.238 4.320 0.002 0.000 0.209 144 K C 2.375 178.904 176.600 -0.117 0.000 1.048 144 K CA 1.080 57.168 56.287 -0.333 0.000 0.927 144 K CB -0.064 32.090 32.500 -0.577 0.000 0.712 144 K HN 0.194 nan 8.250 nan 0.000 0.441 145 R N -0.788 119.681 120.500 -0.053 0.000 2.083 145 R HA -0.196 4.146 4.340 0.002 0.000 0.237 145 R C 2.462 178.795 176.300 0.055 0.000 1.137 145 R CA 1.952 58.062 56.100 0.017 0.000 0.951 145 R CB -0.649 29.678 30.300 0.044 0.000 0.851 145 R HN 0.421 nan 8.270 nan 0.000 0.434 146 H N 0.315 119.375 119.070 -0.016 0.000 2.319 146 H HA -0.120 4.437 4.556 0.002 0.000 0.299 146 H C 2.021 177.362 175.328 0.022 0.000 1.092 146 H CA 1.996 58.047 56.048 0.005 0.000 1.302 146 H CB -0.345 29.415 29.762 -0.003 0.000 1.373 146 H HN 0.183 nan 8.280 nan 0.000 0.497 147 c N -0.642 117.904 118.600 -0.090 0.000 2.429 147 c HA -0.126 4.445 4.570 0.002 0.000 0.277 147 c C 3.161 177.228 174.090 -0.039 0.000 1.262 147 c CA 1.376 57.648 56.329 -0.095 0.000 1.733 147 c CB -1.164 41.326 42.510 -0.034 0.000 2.010 147 c HN 0.721 nan 8.230 nan 0.000 0.483 148 S N 0.047 115.737 115.700 -0.017 0.000 2.382 148 S HA -0.208 4.263 4.470 0.002 0.000 0.228 148 S C 1.923 176.521 174.600 -0.003 0.000 1.027 148 S CA 1.465 59.669 58.200 0.006 0.000 0.991 148 S CB -0.311 62.897 63.200 0.013 0.000 0.823 148 S HN 0.716 nan 8.310 nan 0.000 0.469 149 Q N -0.092 119.699 119.800 -0.015 0.000 2.291 149 Q HA 0.064 4.405 4.340 0.002 0.000 0.205 149 Q C 1.361 177.347 176.000 -0.022 0.000 0.970 149 Q CA 0.793 56.591 55.803 -0.009 0.000 0.876 149 Q CB -0.151 28.595 28.738 0.013 0.000 0.935 149 Q HN 0.531 nan 8.270 nan 0.000 0.455 150 L N -0.531 120.667 121.223 -0.041 0.000 2.629 150 L HA 0.236 4.578 4.340 0.002 0.000 0.230 150 L C 0.925 177.773 176.870 -0.037 0.000 1.151 150 L CA 0.058 54.897 54.840 -0.002 0.000 0.924 150 L CB -0.036 42.090 42.059 0.110 0.000 1.137 150 L HN 0.253 nan 8.230 nan 0.000 0.457 151 G N 0.503 109.283 108.800 -0.033 0.000 2.198 151 G HA2 -0.226 3.735 3.960 0.002 0.000 0.260 151 G HA3 -0.226 3.735 3.960 0.002 0.000 0.260 151 G C 0.206 175.082 174.900 -0.039 0.000 1.025 151 G CA 0.350 45.423 45.100 -0.046 0.000 0.769 151 G HN 0.571 nan 8.290 nan 0.000 0.507 152 A N -0.792 122.031 122.820 0.005 0.000 2.443 152 A HA 1.049 5.370 4.320 0.002 0.000 0.278 152 A C -0.266 177.346 177.584 0.048 0.000 1.252 152 A CA 0.099 52.139 52.037 0.005 0.000 0.816 152 A CB 1.063 20.161 19.000 0.163 0.000 1.369 152 A HN 1.693 nan 8.150 nan 0.000 0.446 153 H N -2.167 116.944 119.070 0.068 0.000 2.949 153 H HA 0.736 5.293 4.556 0.002 0.000 0.356 153 H C -0.966 174.394 175.328 0.052 0.000 1.212 153 H CA -1.049 55.028 56.048 0.047 0.000 1.136 153 H CB 0.340 30.142 29.762 0.067 0.000 1.869 153 H HN 0.510 nan 8.280 nan 0.000 0.556 154 L N 1.242 122.576 121.223 0.185 0.000 2.483 154 L HA 0.019 4.360 4.340 0.002 0.000 0.275 154 L C 0.220 177.285 176.870 0.325 0.000 1.220 154 L CA -0.730 54.202 54.840 0.153 0.000 0.833 154 L CB 0.217 42.326 42.059 0.083 0.000 1.102 154 L HN 0.545 nan 8.230 nan 0.000 0.490 155 L N 3.858 125.222 121.223 0.235 0.000 2.678 155 L HA -0.101 4.241 4.340 0.002 0.000 0.285 155 L C 0.140 177.254 176.870 0.406 0.000 1.233 155 L CA 1.072 56.088 54.840 0.293 0.000 0.920 155 L CB -0.186 42.001 42.059 0.213 0.000 1.176 155 L HN 0.498 nan 8.230 nan 0.000 0.495 156 K N 6.036 126.611 120.400 0.292 0.000 2.274 156 K HA 0.457 4.778 4.320 0.002 0.000 0.262 156 K C -0.982 175.435 176.600 -0.306 0.000 0.961 156 K CA -0.670 55.543 56.287 -0.124 0.000 0.833 156 K CB 0.805 33.212 32.500 -0.155 0.000 1.102 156 K HN 0.672 nan 8.250 nan 0.000 0.436 157 I N 4.500 124.654 120.570 -0.693 0.000 2.312 157 I HA 0.066 4.237 4.170 0.002 0.000 0.291 157 I C 0.618 176.582 176.117 -0.255 0.000 1.031 157 I CA -0.088 61.138 61.300 -0.124 0.000 1.293 157 I CB 1.254 39.508 38.000 0.424 0.000 1.403 157 I HN 0.699 nan 8.210 nan 0.000 0.484 158 D N 4.483 124.846 120.400 -0.061 0.000 2.423 158 D HA 0.081 4.722 4.640 0.002 0.000 0.208 158 D C -0.249 176.067 176.300 0.027 0.000 1.068 158 D CA 0.469 54.432 54.000 -0.062 0.000 0.860 158 D CB 0.517 41.302 40.800 -0.025 0.000 0.992 158 D HN 0.698 nan 8.370 nan 0.000 0.504 159 N N -2.160 116.602 118.700 0.104 0.000 3.046 159 N HA 0.098 4.839 4.740 0.002 0.000 0.243 159 N C -0.094 175.533 175.510 0.194 0.000 1.452 159 N CA -0.569 52.550 53.050 0.115 0.000 0.882 159 N CB 1.107 39.651 38.487 0.095 0.000 1.425 159 N HN -0.434 nan 8.380 nan 0.000 0.517 160 S N -0.324 115.477 115.700 0.168 0.000 2.399 160 S HA -0.068 4.403 4.470 0.002 0.000 0.231 160 S C 1.243 176.008 174.600 0.274 0.000 1.022 160 S CA 0.957 59.294 58.200 0.229 0.000 0.983 160 S CB -0.315 62.976 63.200 0.151 0.000 0.803 160 S HN 0.516 nan 8.310 nan 0.000 0.480 161 K N 0.896 121.431 120.400 0.225 0.000 2.057 161 K HA -0.091 4.230 4.320 0.002 0.000 0.206 161 K C 2.288 179.074 176.600 0.310 0.000 1.050 161 K CA 1.167 57.604 56.287 0.251 0.000 0.935 161 K CB -0.107 32.531 32.500 0.229 0.000 0.715 161 K HN 0.405 nan 8.250 nan 0.000 0.439 162 E N 0.338 120.731 120.200 0.321 0.000 2.051 162 E HA -0.217 4.134 4.350 0.002 0.000 0.192 162 E C 1.846 178.610 176.600 0.274 0.000 0.991 162 E CA 1.050 57.648 56.400 0.330 0.000 0.799 162 E CB -0.136 29.760 29.700 0.326 0.000 0.748 162 E HN 0.260 nan 8.360 nan 0.000 0.449 163 F N 1.718 121.778 119.950 0.184 0.000 2.095 163 F HA -0.206 4.323 4.527 0.002 0.000 0.298 163 F C 2.036 177.891 175.800 0.091 0.000 1.104 163 F CA 2.036 60.140 58.000 0.173 0.000 1.232 163 F CB 0.003 39.155 39.000 0.253 0.000 0.987 163 F HN 0.040 nan 8.300 nan 0.000 0.475 164 E N -0.363 119.858 120.200 0.035 0.000 2.077 164 E HA -0.241 4.110 4.350 0.002 0.000 0.193 164 E C 2.041 178.535 176.600 -0.177 0.000 0.989 164 E CA 1.446 57.786 56.400 -0.100 0.000 0.800 164 E CB -0.529 29.222 29.700 0.086 0.000 0.746 164 E HN 0.552 nan 8.360 nan 0.000 0.452 165 F N 1.914 121.687 119.950 -0.295 0.000 2.069 165 F HA -0.247 4.281 4.527 0.002 0.000 0.298 165 F C 1.992 177.561 175.800 -0.384 0.000 1.113 165 F CA 1.314 59.039 58.000 -0.459 0.000 1.214 165 F CB -0.154 38.273 39.000 -0.955 0.000 0.978 165 F HN -0.084 nan 8.300 nan 0.000 0.474 166 I N 0.758 120.970 120.570 -0.597 0.000 2.226 166 I HA -0.248 3.923 4.170 0.002 0.000 0.245 166 I C 2.506 178.298 176.117 -0.541 0.000 1.100 166 I CA 1.586 62.526 61.300 -0.599 0.000 1.374 166 I CB -1.430 36.404 38.000 -0.276 0.000 1.057 166 I HN 0.330 nan 8.210 nan 0.000 0.413 167 E N 1.275 121.121 120.200 -0.590 0.000 2.153 167 E HA -0.186 4.165 4.350 0.002 0.000 0.194 167 E C 2.208 178.589 176.600 -0.365 0.000 0.988 167 E CA 1.597 57.682 56.400 -0.525 0.000 0.811 167 E CB 0.149 29.399 29.700 -0.750 0.000 0.746 167 E HN 0.552 nan 8.360 nan 0.000 0.466 168 S N -0.149 115.320 115.700 -0.385 0.000 2.453 168 S HA -0.087 4.384 4.470 0.002 0.000 0.231 168 S C 1.739 176.145 174.600 -0.323 0.000 1.005 168 S CA 0.479 58.503 58.200 -0.294 0.000 0.949 168 S CB 0.046 63.104 63.200 -0.236 0.000 0.774 168 S HN 0.112 nan 8.310 nan 0.000 0.510 169 Q N 1.731 121.248 119.800 -0.471 0.000 2.089 169 Q HA 0.014 4.355 4.340 0.002 0.000 0.195 169 Q C 2.661 178.540 176.000 -0.203 0.000 0.963 169 Q CA 2.055 57.578 55.803 -0.468 0.000 0.834 169 Q CB -1.501 26.618 28.738 -1.032 0.000 0.906 169 Q HN 0.873 nan 8.270 nan 0.000 0.452 170 T N -0.761 113.655 114.554 -0.231 0.000 2.821 170 T HA -0.093 4.258 4.350 0.002 0.000 0.267 170 T C 2.050 176.786 174.700 0.061 0.000 1.046 170 T CA 1.575 63.649 62.100 -0.044 0.000 1.139 170 T CB -0.359 68.487 68.868 -0.037 0.000 0.871 170 T HN 0.280 nan 8.240 nan 0.000 0.454 171 S N 1.855 117.524 115.700 -0.051 0.000 2.489 171 S HA -0.006 4.466 4.470 0.002 0.000 0.228 171 S C 2.122 176.686 174.600 -0.060 0.000 0.995 171 S CA 0.713 58.885 58.200 -0.045 0.000 0.934 171 S CB -0.670 62.482 63.200 -0.080 0.000 0.771 171 S HN 0.732 nan 8.310 nan 0.000 0.522 172 S N 0.228 115.869 115.700 -0.099 0.000 2.548 172 S HA 0.164 4.635 4.470 0.002 0.000 0.215 172 S C 0.413 174.798 174.600 -0.358 0.000 0.976 172 S CA -0.425 57.643 58.200 -0.220 0.000 0.908 172 S CB -0.445 62.585 63.200 -0.283 0.000 0.781 172 S HN 0.683 nan 8.310 nan 0.000 0.519 173 H N 1.036 120.154 119.070 0.080 0.000 2.336 173 H HA 0.399 4.957 4.556 0.002 0.000 0.230 173 H C 0.240 175.729 175.328 0.269 0.000 1.426 173 H CA -0.300 55.893 56.048 0.241 0.000 1.359 173 H CB 0.361 30.412 29.762 0.482 0.000 1.555 173 H HN 0.313 nan 8.280 nan 0.000 0.512 174 R N 0.308 120.929 120.500 0.202 0.000 2.297 174 R HA 0.117 4.458 4.340 0.002 0.000 0.197 174 R C 1.665 178.074 176.300 0.182 0.000 0.943 174 R CA 0.126 56.341 56.100 0.192 0.000 1.038 174 R CB 0.352 30.693 30.300 0.068 0.000 0.957 174 R HN 0.352 nan 8.270 nan 0.000 0.484 175 I N 0.717 121.334 120.570 0.079 0.000 2.264 175 I HA -0.286 3.885 4.170 0.002 0.000 0.248 175 I C 0.066 176.033 176.117 -0.249 0.000 1.111 175 I CA 1.399 62.678 61.300 -0.034 0.000 1.382 175 I CB -0.180 37.813 38.000 -0.010 0.000 1.060 175 I HN 0.183 nan 8.210 nan 0.000 0.418 176 N N -0.779 117.666 118.700 -0.426 0.000 2.629 176 N HA 0.663 5.404 4.740 0.002 0.000 0.279 176 N C -0.855 173.999 175.510 -1.093 0.000 1.344 176 N CA -0.601 51.884 53.050 -0.941 0.000 0.789 176 N CB 1.217 38.849 38.487 -1.425 0.000 1.508 176 N HN 0.042 nan 8.380 nan 0.000 0.516 177 A N 0.011 121.924 122.820 -1.512 0.000 2.269 177 A HA 0.779 5.100 4.320 0.002 0.000 0.319 177 A C -1.384 175.446 177.584 -1.257 0.000 1.110 177 A CA -0.352 50.811 52.037 -1.456 0.000 0.847 177 A CB 0.159 17.597 19.000 -2.604 0.000 1.161 177 A HN 0.532 nan 8.150 nan 0.000 0.497 178 F N -0.098 119.522 119.950 -0.550 0.000 2.460 178 F HA 0.364 4.892 4.527 0.002 0.000 0.341 178 F C -0.372 175.407 175.800 -0.034 0.000 1.130 178 F CA -0.265 57.585 58.000 -0.250 0.000 0.962 178 F CB 1.095 40.010 39.000 -0.141 0.000 1.171 178 F HN 0.636 nan 8.300 nan 0.000 0.436 179 W N 5.602 127.042 121.300 0.233 0.000 2.231 179 W HA 0.389 5.050 4.660 0.002 0.000 0.341 179 W C 0.378 177.053 176.519 0.261 0.000 1.298 179 W CA -0.393 57.152 57.345 0.333 0.000 1.266 179 W CB 0.411 30.042 29.460 0.285 0.000 1.172 179 W HN 0.372 nan 8.180 nan 0.000 0.568 180 I N -0.243 120.708 120.570 0.636 0.000 3.239 180 I HA 0.789 4.960 4.170 0.002 0.000 0.314 180 I C 0.664 177.110 176.117 0.548 0.000 1.126 180 I CA -1.512 60.070 61.300 0.470 0.000 0.973 180 I CB 1.800 40.051 38.000 0.419 0.000 1.252 180 I HN 0.445 nan 8.210 nan 0.000 0.463 181 G N 2.461 111.582 108.800 0.536 0.000 3.741 181 G HA2 0.465 4.426 3.960 0.002 0.000 0.263 181 G HA3 0.465 4.426 3.960 0.002 0.000 0.263 181 G C -0.804 174.389 174.900 0.488 0.000 1.175 181 G CA 0.070 45.489 45.100 0.533 0.000 1.642 181 G HN 0.389 nan 8.290 nan 0.000 0.644 182 L N 1.487 122.842 121.223 0.220 0.000 2.409 182 L HA 0.793 5.134 4.340 0.002 0.000 0.272 182 L C -0.267 176.381 176.870 -0.371 0.000 0.980 182 L CA -0.497 54.154 54.840 -0.314 0.000 0.826 182 L CB 2.132 43.688 42.059 -0.838 0.000 1.268 182 L HN 0.227 nan 8.230 nan 0.000 0.407 183 S N 3.937 119.339 115.700 -0.496 0.000 2.643 183 S HA 0.885 5.356 4.470 0.002 0.000 0.270 183 S C -1.261 173.148 174.600 -0.318 0.000 1.166 183 S CA -1.066 56.865 58.200 -0.449 0.000 0.815 183 S CB 1.964 64.567 63.200 -0.995 0.000 1.139 183 S HN 0.888 nan 8.310 nan 0.000 0.472 184 R N -0.062 120.315 120.500 -0.205 0.000 2.808 184 R HA 0.595 4.936 4.340 0.002 0.000 0.272 184 R C -0.813 175.478 176.300 -0.015 0.000 0.995 184 R CA -0.927 55.099 56.100 -0.124 0.000 0.917 184 R CB 0.788 30.734 30.300 -0.589 0.000 1.217 184 R HN 0.511 nan 8.270 nan 0.000 0.471 185 N N 0.190 118.954 118.700 0.106 0.000 2.424 185 N HA -0.042 4.699 4.740 0.002 0.000 0.178 185 N C -0.511 174.979 175.510 -0.033 0.000 1.060 185 N CA 0.654 53.743 53.050 0.065 0.000 0.901 185 N CB 0.348 38.879 38.487 0.073 0.000 0.979 185 N HN 0.666 nan 8.380 nan 0.000 0.451 186 Q N -2.102 117.640 119.800 -0.098 0.000 2.416 186 Q HA 0.489 4.830 4.340 0.002 0.000 0.281 186 Q C -0.108 175.773 176.000 -0.198 0.000 1.067 186 Q CA -0.690 55.042 55.803 -0.118 0.000 0.809 186 Q CB 1.357 30.040 28.738 -0.092 0.000 1.418 186 Q HN -0.324 nan 8.270 nan 0.000 0.411 187 S N 0.337 115.936 115.700 -0.168 0.000 2.419 187 S HA -0.070 4.402 4.470 0.002 0.000 0.233 187 S C 0.424 174.898 174.600 -0.211 0.000 1.016 187 S CA 1.027 59.107 58.200 -0.200 0.000 0.974 187 S CB 0.028 63.160 63.200 -0.113 0.000 0.786 187 S HN 0.529 nan 8.310 nan 0.000 0.492 188 E N 1.407 121.512 120.200 -0.159 0.000 2.341 188 E HA 0.387 4.738 4.350 0.002 0.000 0.279 188 E C 0.146 176.650 176.600 -0.160 0.000 1.395 188 E CA -0.159 56.155 56.400 -0.142 0.000 1.648 188 E CB 0.168 29.812 29.700 -0.093 0.000 1.524 188 E HN 0.410 nan 8.360 nan 0.000 0.462 189 G N 1.509 110.164 108.800 -0.242 0.000 2.692 189 G HA2 0.485 4.446 3.960 0.002 0.000 0.291 189 G HA3 0.485 4.446 3.960 0.002 0.000 0.291 189 G C -2.958 171.738 174.900 -0.340 0.000 1.423 189 G CA -1.083 43.877 45.100 -0.232 0.000 0.843 189 G HN -0.076 nan 8.290 nan 0.000 0.486 190 P HA 0.261 nan 4.420 nan 0.000 0.279 190 P C -0.744 176.469 177.300 -0.145 0.000 1.239 190 P CA -0.407 62.592 63.100 -0.168 0.000 0.789 190 P CB 0.919 32.592 31.700 -0.045 0.000 0.933 191 W N 3.548 124.820 121.300 -0.047 0.000 2.190 191 W HA 0.324 4.985 4.660 0.002 0.000 0.330 191 W C 0.400 176.903 176.519 -0.027 0.000 1.299 191 W CA -0.288 56.958 57.345 -0.166 0.000 1.215 191 W CB 0.147 29.349 29.460 -0.430 0.000 1.147 191 W HN 0.277 nan 8.180 nan 0.000 0.563 192 F N 0.628 120.628 119.950 0.082 0.000 2.565 192 F HA 0.654 5.182 4.527 0.002 0.000 0.313 192 F C -0.824 175.006 175.800 0.051 0.000 1.091 192 F CA -2.512 55.528 58.000 0.066 0.000 0.915 192 F CB 0.539 39.598 39.000 0.097 0.000 1.208 192 F HN 0.292 nan 8.300 nan 0.000 0.453 193 W N 2.219 123.695 121.300 0.294 0.000 2.093 193 W HA 0.301 4.962 4.660 0.002 0.000 0.352 193 W C 1.444 178.123 176.519 0.266 0.000 1.294 193 W CA -0.023 57.452 57.345 0.216 0.000 1.290 193 W CB 0.755 30.359 29.460 0.240 0.000 1.149 193 W HN 0.755 nan 8.180 nan 0.000 0.606 194 E N -0.081 120.417 120.200 0.497 0.000 2.333 194 E HA -0.266 4.085 4.350 0.002 0.000 0.198 194 E C 1.019 177.805 176.600 0.310 0.000 1.007 194 E CA 1.806 58.431 56.400 0.375 0.000 0.845 194 E CB -0.563 29.313 29.700 0.292 0.000 0.766 194 E HN 0.470 nan 8.360 nan 0.000 0.507 195 D N -0.568 120.002 120.400 0.283 0.000 2.340 195 D HA 0.136 4.777 4.640 0.002 0.000 0.217 195 D C 1.341 177.783 176.300 0.236 0.000 1.081 195 D CA 0.382 54.490 54.000 0.180 0.000 0.842 195 D CB 0.037 40.879 40.800 0.069 0.000 0.934 195 D HN 0.311 nan 8.370 nan 0.000 0.511 196 G N 0.490 109.516 108.800 0.376 0.000 2.176 196 G HA2 -0.282 3.679 3.960 0.002 0.000 0.253 196 G HA3 -0.282 3.679 3.960 0.002 0.000 0.253 196 G C 0.372 175.450 174.900 0.297 0.000 0.979 196 G CA 0.372 45.651 45.100 0.300 0.000 0.641 196 G HN 0.782 nan 8.290 nan 0.000 0.530 197 S N 0.142 116.065 115.700 0.371 0.000 2.601 197 S HA 0.779 5.250 4.470 0.002 0.000 0.271 197 S C 0.641 175.504 174.600 0.438 0.000 1.305 197 S CA 0.381 58.797 58.200 0.360 0.000 1.022 197 S CB 2.015 65.412 63.200 0.328 0.000 0.940 197 S HN 1.876 nan 8.310 nan 0.000 0.525 198 A N 2.048 125.050 122.820 0.304 0.000 2.407 198 A HA 0.471 4.792 4.320 0.002 0.000 0.248 198 A C -0.260 177.398 177.584 0.123 0.000 1.082 198 A CA -0.616 51.498 52.037 0.129 0.000 0.785 198 A CB -0.251 18.686 19.000 -0.105 0.000 1.020 198 A HN 0.900 nan 8.150 nan 0.000 0.489 199 F N 1.872 121.744 119.950 -0.130 0.000 2.456 199 F HA 0.583 5.111 4.527 0.002 0.000 0.358 199 F C -1.004 174.571 175.800 -0.375 0.000 1.095 199 F CA -0.056 57.872 58.000 -0.121 0.000 1.216 199 F CB 0.303 39.176 39.000 -0.211 0.000 1.125 199 F HN 0.412 nan 8.300 nan 0.000 0.549 200 F N 6.314 125.727 119.950 -0.895 0.000 2.529 200 F HA 0.357 4.885 4.527 0.002 0.000 0.320 200 F C -1.925 173.081 175.800 -1.324 0.000 1.118 200 F CA -2.201 55.281 58.000 -0.864 0.000 0.915 200 F CB 1.604 40.390 39.000 -0.356 0.000 1.161 200 F HN 0.311 nan 8.300 nan 0.000 0.445 201 P HA 0.035 nan 4.420 nan 0.000 0.238 201 P C 0.185 177.292 177.300 -0.322 0.000 1.714 201 P CA 0.402 63.182 63.100 -0.534 0.000 0.908 201 P CB 0.036 31.643 31.700 -0.154 0.000 1.893 202 N N 0.956 119.464 118.700 -0.319 0.000 2.188 202 N HA -0.117 4.624 4.740 0.002 0.000 0.184 202 N C 1.300 176.700 175.510 -0.184 0.000 1.018 202 N CA 1.683 54.620 53.050 -0.188 0.000 0.858 202 N CB 0.076 38.483 38.487 -0.133 0.000 0.989 202 N HN 0.013 nan 8.380 nan 0.000 0.426 203 S N -1.716 113.806 115.700 -0.296 0.000 2.564 203 S HA 0.275 4.746 4.470 0.002 0.000 0.231 203 S C -0.357 173.986 174.600 -0.428 0.000 1.067 203 S CA -0.241 57.756 58.200 -0.339 0.000 0.908 203 S CB 0.394 63.377 63.200 -0.361 0.000 0.809 203 S HN 0.442 nan 8.310 nan 0.000 0.491 204 F N 0.437 120.197 119.950 -0.317 0.000 2.693 204 F HA 0.822 5.350 4.527 0.002 0.000 0.309 204 F C -1.254 174.580 175.800 0.056 0.000 1.129 204 F CA -1.422 56.452 58.000 -0.211 0.000 0.948 204 F CB 1.004 39.816 39.000 -0.313 0.000 1.315 204 F HN -0.277 nan 8.300 nan 0.000 0.447 205 Q N 1.564 121.526 119.800 0.270 0.000 2.274 205 Q HA 0.612 4.953 4.340 0.002 0.000 0.260 205 Q C -1.313 174.849 176.000 0.271 0.000 0.974 205 Q CA -0.933 55.034 55.803 0.272 0.000 0.876 205 Q CB 2.101 30.931 28.738 0.153 0.000 1.297 205 Q HN 0.744 nan 8.270 nan 0.000 0.446 206 V N 5.225 125.201 119.914 0.103 0.000 2.599 206 V HA 0.175 4.296 4.120 0.002 0.000 0.300 206 V C 0.377 176.440 176.094 -0.051 0.000 1.034 206 V CA 0.058 62.273 62.300 -0.141 0.000 1.115 206 V CB 0.172 31.650 31.823 -0.576 0.000 0.934 206 V HN 0.624 nan 8.190 nan 0.000 0.485 207 R N 4.038 124.464 120.500 -0.123 0.000 2.474 207 R HA 0.441 4.782 4.340 0.002 0.000 0.295 207 R C -0.104 176.247 176.300 0.085 0.000 0.980 207 R CA -0.625 55.437 56.100 -0.064 0.000 0.934 207 R CB 0.793 30.931 30.300 -0.269 0.000 1.101 207 R HN 0.853 nan 8.270 nan 0.000 0.469 208 N N 0.083 118.847 118.700 0.107 0.000 3.383 208 N HA -0.107 4.634 4.740 0.002 0.000 0.251 208 N C -0.187 175.351 175.510 0.047 0.000 1.104 208 N CA 0.834 53.937 53.050 0.089 0.000 0.677 208 N CB -1.377 37.172 38.487 0.102 0.000 1.140 208 N HN 0.769 nan 8.380 nan 0.000 0.579 209 A N -1.273 121.579 122.820 0.052 0.000 2.169 209 A HA 0.314 4.635 4.320 0.002 0.000 0.210 209 A C 0.883 178.483 177.584 0.027 0.000 1.168 209 A CA 0.399 52.473 52.037 0.061 0.000 0.813 209 A CB 0.564 19.612 19.000 0.080 0.000 0.861 209 A HN 0.139 nan 8.150 nan 0.000 0.481 210 V N 1.978 121.898 119.914 0.009 0.000 2.599 210 V HA 0.012 4.133 4.120 0.002 0.000 0.300 210 V C -1.018 175.062 176.094 -0.024 0.000 1.034 210 V CA -0.678 61.619 62.300 -0.005 0.000 1.115 210 V CB 0.387 32.206 31.823 -0.006 0.000 0.934 210 V HN 0.293 nan 8.190 nan 0.000 0.485 211 P HA -0.301 nan 4.420 nan 0.000 0.218 211 P C 1.451 178.723 177.300 -0.047 0.000 1.132 211 P CA 1.795 64.872 63.100 -0.038 0.000 0.968 211 P CB 0.045 31.727 31.700 -0.030 0.000 0.783 212 Q N -0.247 119.528 119.800 -0.041 0.000 2.167 212 Q HA -0.162 4.180 4.340 0.002 0.000 0.202 212 Q C 2.033 177.994 176.000 -0.065 0.000 0.970 212 Q CA 1.768 57.545 55.803 -0.043 0.000 0.855 212 Q CB -1.266 27.454 28.738 -0.031 0.000 0.911 212 Q HN 0.622 nan 8.270 nan 0.000 0.438 213 E N 0.570 120.720 120.200 -0.084 0.000 2.371 213 E HA -0.049 4.302 4.350 0.002 0.000 0.194 213 E C 0.549 176.975 176.600 -0.289 0.000 1.012 213 E CA 1.022 57.339 56.400 -0.138 0.000 0.860 213 E CB 0.058 29.697 29.700 -0.103 0.000 0.811 213 E HN 0.295 nan 8.360 nan 0.000 0.502 214 S N 0.778 116.340 115.700 -0.230 0.000 2.588 214 S HA 0.313 4.784 4.470 0.002 0.000 0.245 214 S C 0.337 174.886 174.600 -0.084 0.000 1.021 214 S CA -0.742 57.282 58.200 -0.293 0.000 1.006 214 S CB -0.345 62.791 63.200 -0.107 0.000 0.830 214 S HN 0.121 nan 8.310 nan 0.000 0.468 215 L N 1.843 123.038 121.223 -0.048 0.000 2.416 215 L HA 0.300 4.641 4.340 0.002 0.000 0.272 215 L C 1.068 178.032 176.870 0.156 0.000 1.161 215 L CA -0.379 54.478 54.840 0.029 0.000 0.845 215 L CB 0.322 42.384 42.059 0.005 0.000 1.119 215 L HN 0.338 nan 8.230 nan 0.000 0.464 216 L N 1.243 122.518 121.223 0.086 0.000 5.051 216 L HA -0.285 4.056 4.340 0.002 0.000 0.432 216 L C -0.187 176.710 176.870 0.046 0.000 1.055 216 L CA 0.426 55.301 54.840 0.059 0.000 1.095 216 L CB -1.475 40.610 42.059 0.043 0.000 1.957 216 L HN 0.774 nan 8.230 nan 0.000 0.727 217 H N 0.565 119.609 119.070 -0.043 0.000 2.820 217 H HA 0.246 4.803 4.556 0.002 0.000 0.248 217 H C 1.022 176.362 175.328 0.020 0.000 1.714 217 H CA -0.104 55.930 56.048 -0.024 0.000 1.334 217 H CB 0.056 29.814 29.762 -0.005 0.000 1.693 217 H HN 0.166 nan 8.280 nan 0.000 0.548 218 N N 0.620 119.316 118.700 -0.006 0.000 2.203 218 N HA 0.093 4.834 4.740 0.002 0.000 0.207 218 N C -0.589 174.854 175.510 -0.112 0.000 1.130 218 N CA 0.191 53.203 53.050 -0.063 0.000 0.861 218 N CB 0.700 39.091 38.487 -0.159 0.000 1.005 218 N HN 0.294 nan 8.380 nan 0.000 0.507 219 c N -0.089 118.388 118.600 -0.205 0.000 2.971 219 c HA 0.665 5.236 4.570 0.002 0.000 0.310 219 c C 0.017 173.985 174.090 -0.203 0.000 1.285 219 c CA -0.743 55.247 56.329 -0.565 0.000 1.593 219 c CB 2.383 44.172 42.510 -1.202 0.000 2.076 219 c HN -0.079 nan 8.230 nan 0.000 0.472 220 V N 1.837 121.661 119.914 -0.150 0.000 2.604 220 V HA 0.718 4.840 4.120 0.002 0.000 0.305 220 V C -0.938 175.355 176.094 0.331 0.000 1.043 220 V CA -0.188 62.038 62.300 -0.125 0.000 0.888 220 V CB 1.565 33.067 31.823 -0.535 0.000 0.995 220 V HN 0.975 nan 8.190 nan 0.000 0.429 221 W N 4.900 126.234 121.300 0.057 0.000 2.975 221 W HA 0.875 5.536 4.660 0.002 0.000 0.342 221 W C -1.559 174.952 176.519 -0.013 0.000 1.168 221 W CA -2.317 55.026 57.345 -0.005 0.000 1.141 221 W CB 0.666 29.882 29.460 -0.407 0.000 1.445 221 W HN 0.396 nan 8.180 nan 0.000 0.560 222 I N 3.040 123.809 120.570 0.332 0.000 2.336 222 I HA 0.200 4.371 4.170 0.002 0.000 0.292 222 I C -0.708 175.531 176.117 0.204 0.000 0.991 222 I CA -0.815 60.621 61.300 0.227 0.000 1.227 222 I CB 1.083 39.145 38.000 0.103 0.000 1.366 222 I HN 0.459 nan 8.210 nan 0.000 0.466 223 H N 5.183 124.343 119.070 0.150 0.000 2.800 223 H HA 0.519 5.077 4.556 0.002 0.000 0.322 223 H C 0.298 175.694 175.328 0.113 0.000 0.979 223 H CA 0.068 56.141 56.048 0.042 0.000 1.277 223 H CB 0.975 30.753 29.762 0.027 0.000 1.484 223 H HN 0.807 nan 8.280 nan 0.000 0.512 224 G N 3.363 112.260 108.800 0.162 0.000 2.574 224 G HA2 -0.337 3.624 3.960 0.002 0.000 0.301 224 G HA3 -0.337 3.624 3.960 0.002 0.000 0.301 224 G C 0.881 175.783 174.900 0.003 0.000 1.166 224 G CA 0.583 45.690 45.100 0.012 0.000 0.971 224 G HN 0.611 nan 8.290 nan 0.000 0.542 225 S N 1.690 117.385 115.700 -0.008 0.000 2.540 225 S HA 0.403 4.874 4.470 0.002 0.000 0.218 225 S C 0.306 174.933 174.600 0.045 0.000 0.977 225 S CA 0.927 59.132 58.200 0.008 0.000 0.918 225 S CB 0.507 63.718 63.200 0.019 0.000 0.806 225 S HN 0.567 nan 8.310 nan 0.000 0.496 226 E N 0.850 121.050 120.200 0.000 0.000 2.207 226 E HA 0.532 4.884 4.350 0.002 0.000 0.270 226 E C -1.048 175.411 176.600 -0.235 0.000 0.927 226 E CA -0.541 55.755 56.400 -0.174 0.000 0.799 226 E CB 1.746 31.218 29.700 -0.380 0.000 1.172 226 E HN -0.102 nan 8.360 nan 0.000 0.404 227 V N 3.263 122.942 119.914 -0.392 0.000 2.370 227 V HA 0.393 4.515 4.120 0.002 0.000 0.283 227 V C -1.118 174.714 176.094 -0.438 0.000 1.023 227 V CA -0.686 61.396 62.300 -0.362 0.000 0.857 227 V CB 0.144 31.568 31.823 -0.664 0.000 0.985 227 V HN 0.574 nan 8.190 nan 0.000 0.443 228 Y N 3.176 123.442 120.300 -0.058 0.000 2.446 228 Y HA 0.408 4.959 4.550 0.002 0.000 0.345 228 Y C 0.781 176.492 175.900 -0.314 0.000 0.984 228 Y CA -1.069 56.951 58.100 -0.134 0.000 1.058 228 Y CB 1.614 40.034 38.460 -0.066 0.000 1.220 228 Y HN 0.705 nan 8.280 nan 0.000 0.455 229 N N 2.736 121.392 118.700 -0.073 0.000 2.525 229 N HA 0.283 5.024 4.740 0.002 0.000 0.271 229 N C -0.943 174.525 175.510 -0.069 0.000 1.194 229 N CA -0.487 52.520 53.050 -0.071 0.000 0.964 229 N CB 1.436 40.075 38.487 0.253 0.000 1.126 229 N HN 0.546 nan 8.380 nan 0.000 0.452 230 Q N 0.863 120.557 119.800 -0.176 0.000 2.534 230 Q HA 0.363 4.705 4.340 0.002 0.000 0.290 230 Q C -0.877 174.904 176.000 -0.366 0.000 0.991 230 Q CA -0.724 54.811 55.803 -0.447 0.000 0.783 230 Q CB 2.227 30.311 28.738 -1.089 0.000 1.470 230 Q HN 0.634 nan 8.270 nan 0.000 0.406 231 I N 1.693 121.945 120.570 -0.529 0.000 2.581 231 I HA -0.114 4.057 4.170 0.002 0.000 0.285 231 I C 1.550 177.644 176.117 -0.038 0.000 1.129 231 I CA -0.075 61.048 61.300 -0.295 0.000 1.397 231 I CB 0.359 38.197 38.000 -0.271 0.000 1.399 231 I HN 0.696 nan 8.210 nan 0.000 0.537 232 c N 4.623 123.134 118.600 -0.148 0.000 2.392 232 c HA -0.227 4.344 4.570 0.002 0.000 0.276 232 c C 2.450 176.469 174.090 -0.119 0.000 1.212 232 c CA 1.514 57.636 56.329 -0.344 0.000 1.791 232 c CB -1.340 40.931 42.510 -0.399 0.000 2.063 232 c HN 0.916 nan 8.230 nan 0.000 0.481 233 N N 0.091 118.857 118.700 0.109 0.000 2.494 233 N HA -0.052 4.690 4.740 0.002 0.000 0.182 233 N C 0.205 175.867 175.510 0.252 0.000 1.076 233 N CA 0.442 53.614 53.050 0.202 0.000 0.908 233 N CB -0.156 38.433 38.487 0.169 0.000 0.967 233 N HN 0.459 nan 8.380 nan 0.000 0.449 234 T N -0.062 114.694 114.554 0.337 0.000 2.934 234 T HA -0.041 4.310 4.350 0.002 0.000 0.306 234 T C 0.091 175.131 174.700 0.566 0.000 1.042 234 T CA 0.078 62.418 62.100 0.400 0.000 1.145 234 T CB 0.758 69.846 68.868 0.366 0.000 0.982 234 T HN 0.028 nan 8.240 nan 0.000 0.544 235 S N 2.386 118.287 115.700 0.335 0.000 2.481 235 S HA 0.508 4.980 4.470 0.002 0.000 0.276 235 S C 0.223 174.895 174.600 0.119 0.000 1.247 235 S CA -0.532 57.834 58.200 0.277 0.000 1.053 235 S CB -0.247 63.035 63.200 0.137 0.000 0.925 235 S HN 0.902 nan 8.310 nan 0.000 0.491 236 S N 4.682 120.441 115.700 0.097 0.000 2.843 236 S HA 0.533 5.005 4.470 0.002 0.000 0.301 236 S C -0.686 173.863 174.600 -0.085 0.000 1.206 236 S CA -0.991 57.009 58.200 -0.332 0.000 0.875 236 S CB 0.329 62.968 63.200 -0.934 0.000 1.248 236 S HN 0.639 nan 8.310 nan 0.000 0.555 237 Y N 1.268 121.255 120.300 -0.522 0.000 2.220 237 Y HA 0.539 5.090 4.550 0.002 0.000 0.347 237 Y C 1.228 176.997 175.900 -0.218 0.000 1.311 237 Y CA 0.059 57.871 58.100 -0.481 0.000 1.593 237 Y CB 0.695 38.544 38.460 -1.019 0.000 1.419 237 Y HN 0.997 nan 8.280 nan 0.000 0.614 238 S N -0.418 115.374 115.700 0.153 0.000 2.588 238 S HA 0.637 5.108 4.470 0.002 0.000 0.269 238 S C -1.472 173.179 174.600 0.085 0.000 1.157 238 S CA -1.017 57.318 58.200 0.224 0.000 0.824 238 S CB 1.514 64.847 63.200 0.221 0.000 1.126 238 S HN 0.501 nan 8.310 nan 0.000 0.464 239 I N 1.112 121.665 120.570 -0.028 0.000 2.439 239 I HA 0.406 4.577 4.170 0.002 0.000 0.285 239 I C -0.697 175.306 176.117 -0.191 0.000 1.021 239 I CA -0.535 60.563 61.300 -0.336 0.000 1.091 239 I CB 1.498 39.163 38.000 -0.558 0.000 1.242 239 I HN 0.713 nan 8.210 nan 0.000 0.439 240 c N 4.535 122.972 118.600 -0.271 0.000 2.405 240 c HA 0.532 5.103 4.570 0.002 0.000 0.365 240 c C 0.313 174.311 174.090 -0.154 0.000 1.233 240 c CA -0.396 55.815 56.329 -0.197 0.000 2.230 240 c CB 0.769 43.144 42.510 -0.225 0.000 2.443 240 c HN 0.730 nan 8.230 nan 0.000 0.556 241 E N 1.856 121.947 120.200 -0.181 0.000 2.292 241 E HA 0.571 4.922 4.350 0.002 0.000 0.272 241 E C -1.234 175.104 176.600 -0.436 0.000 0.881 241 E CA -0.481 55.756 56.400 -0.272 0.000 0.754 241 E CB 1.314 30.867 29.700 -0.246 0.000 1.201 241 E HN 0.846 nan 8.360 nan 0.000 0.425 242 K N 2.374 122.641 120.400 -0.222 0.000 2.509 242 K HA 0.333 4.655 4.320 0.002 0.000 0.266 242 K C -0.799 175.698 176.600 -0.172 0.000 0.987 242 K CA -0.985 55.173 56.287 -0.214 0.000 0.868 242 K CB 1.628 33.986 32.500 -0.236 0.000 1.421 242 K HN 0.513 nan 8.250 nan 0.000 0.444 243 E N 2.433 122.579 120.200 -0.090 0.000 2.373 243 E HA 0.105 4.456 4.350 0.002 0.000 0.267 243 E C -0.384 176.152 176.600 -0.106 0.000 1.032 243 E CA -0.771 55.584 56.400 -0.076 0.000 0.889 243 E CB 0.915 30.599 29.700 -0.026 0.000 0.984 243 E HN 0.454 nan 8.360 nan 0.000 0.425 244 L N 2.000 123.167 121.223 -0.093 0.000 2.453 244 L HA 0.324 4.665 4.340 0.002 0.000 0.272 244 L C 0.074 176.899 176.870 -0.075 0.000 1.182 244 L CA 1.096 55.884 54.840 -0.086 0.000 0.858 244 L CB 0.132 42.153 42.059 -0.064 0.000 1.120 244 L HN 0.986 nan 8.230 nan 0.000 0.474 245 K N 0.000 120.351 120.400 -0.081 0.000 2.780 245 K HA 0.000 4.321 4.320 0.002 0.000 0.191 245 K CA 0.000 nan 56.287 nan 0.000 0.838 245 K CB 0.000 nan 32.500 nan 0.000 1.064 245 K HN 0.000 nan 8.250 nan 0.000 0.543