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 2wtv_1_C DATA FIRST_RESID 126 DATA SEQUENCE RQWALEDFEI GRPLGKGKFG NVYLAREKQS KFILALKVLF KAQLEKAGVE DATA SEQUENCE HQLRREVEIQ SHLRHPNILR LYGYFHDATR VYLILEYAPR GEVYKELQKL DATA SEQUENCE SKFDEQRTAT YITELANALS YCHSKRVIHR DIKPENLLLG SAGELKIADF DATA SEQUENCE GWSVHAPSSR RXXLXGTLDY LPPEMIEGRM HDEKVDLWSL GVLCYEFLVG DATA SEQUENCE KPPFEANTYQ ETYKRISRVE FTFPDFVTEG ARDLISRLLK HNPSQRPMLR DATA SEQUENCE EVLEHPWITA NSSK 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 126 R HA 0.000 nan 4.340 nan 0.000 0.208 126 R C 0.000 176.020 176.300 -0.466 0.000 0.893 126 R CA 0.000 55.820 56.100 -0.467 0.000 0.921 126 R CB 0.000 29.773 30.300 -0.879 0.000 0.687 127 Q N 3.839 123.405 119.800 -0.391 0.000 2.490 127 Q HA 0.212 4.556 4.340 0.006 0.000 0.226 127 Q C -1.052 174.754 176.000 -0.324 0.000 1.132 127 Q CA -0.312 55.336 55.803 -0.260 0.000 0.928 127 Q CB -0.166 28.466 28.738 -0.177 0.000 1.299 127 Q HN 0.487 nan 8.270 nan 0.000 0.528 128 W N 0.858 122.027 121.300 -0.220 0.000 2.158 128 W HA 0.505 5.168 4.660 0.006 0.000 0.339 128 W C 0.633 176.645 176.519 -0.845 0.000 1.294 128 W CA 0.602 57.704 57.345 -0.405 0.000 1.231 128 W CB 1.092 30.430 29.460 -0.204 0.000 1.143 128 W HN 0.804 nan 8.180 nan 0.000 0.571 129 A N 2.266 124.744 122.820 -0.571 0.000 2.515 129 A HA 0.432 4.756 4.320 0.006 0.000 0.296 129 A C 0.115 177.425 177.584 -0.457 0.000 1.094 129 A CA -0.752 50.870 52.037 -0.693 0.000 0.718 129 A CB 1.330 20.127 19.000 -0.337 0.000 1.307 129 A HN 0.807 nan 8.150 nan 0.000 0.408 130 L N -0.100 120.964 121.223 -0.264 0.000 2.191 130 L HA -0.150 4.194 4.340 0.006 0.000 0.212 130 L C 1.732 178.666 176.870 0.107 0.000 1.103 130 L CA 1.793 56.668 54.840 0.058 0.000 0.769 130 L CB -0.165 41.880 42.059 -0.023 0.000 0.908 130 L HN 0.969 nan 8.230 nan 0.000 0.438 131 E N -0.733 119.448 120.200 -0.032 0.000 2.482 131 E HA -0.141 4.213 4.350 0.006 0.000 0.196 131 E C 1.193 177.732 176.600 -0.102 0.000 1.047 131 E CA 0.412 56.787 56.400 -0.041 0.000 0.869 131 E CB -0.145 29.515 29.700 -0.065 0.000 0.836 131 E HN 0.364 nan 8.360 nan 0.000 0.520 132 D N -0.303 119.960 120.400 -0.228 0.000 2.363 132 D HA -0.011 4.633 4.640 0.006 0.000 0.220 132 D C -0.456 175.486 176.300 -0.595 0.000 0.994 132 D CA 0.578 54.292 54.000 -0.477 0.000 0.890 132 D CB 0.090 40.477 40.800 -0.689 0.000 0.906 132 D HN 0.133 nan 8.370 nan 0.000 0.530 133 F N 0.629 120.599 119.950 0.034 0.000 2.520 133 F HA 0.316 4.846 4.527 0.005 0.000 0.322 133 F C 0.498 176.303 175.800 0.009 0.000 1.103 133 F CA -1.115 56.905 58.000 0.034 0.000 0.926 133 F CB 1.475 40.502 39.000 0.044 0.000 1.154 133 F HN -0.388 nan 8.300 nan 0.000 0.453 134 E N 3.777 124.089 120.200 0.186 0.000 2.130 134 E HA 0.398 4.752 4.350 0.006 0.000 0.284 134 E C -0.755 175.902 176.600 0.095 0.000 1.018 134 E CA -0.244 56.217 56.400 0.103 0.000 0.817 134 E CB 1.258 30.993 29.700 0.059 0.000 1.078 134 E HN 0.442 nan 8.360 nan 0.000 0.396 135 I N 2.992 123.595 120.570 0.054 0.000 2.315 135 I HA 0.271 4.445 4.170 0.006 0.000 0.291 135 I C 0.890 177.007 176.117 -0.001 0.000 1.006 135 I CA -0.298 61.005 61.300 0.006 0.000 1.265 135 I CB 1.317 39.273 38.000 -0.074 0.000 1.387 135 I HN 0.576 nan 8.210 nan 0.000 0.475 136 G N 6.060 114.874 108.800 0.024 0.000 3.134 136 G HA2 0.382 4.345 3.960 0.006 0.000 0.158 136 G HA3 0.382 4.345 3.960 0.006 0.000 0.158 136 G C -0.130 174.835 174.900 0.108 0.000 1.334 136 G CA -0.731 44.392 45.100 0.038 0.000 1.001 136 G HN 0.680 nan 8.290 nan 0.000 0.600 137 R N 0.273 120.824 120.500 0.084 0.000 2.641 137 R HA 0.342 4.686 4.340 0.006 0.000 0.269 137 R C -2.664 173.719 176.300 0.137 0.000 1.074 137 R CA -0.925 55.241 56.100 0.109 0.000 1.133 137 R CB 0.034 30.362 30.300 0.047 0.000 1.029 137 R HN 0.095 nan 8.270 nan 0.000 0.488 138 P HA 0.021 nan 4.420 nan 0.000 0.271 138 P C -0.054 177.172 177.300 -0.122 0.000 1.216 138 P CA -0.036 62.963 63.100 -0.169 0.000 0.771 138 P CB 0.594 32.199 31.700 -0.159 0.000 0.864 139 L N 1.267 122.390 121.223 -0.167 0.000 2.477 139 L HA 0.367 4.711 4.340 0.006 0.000 0.220 139 L C 1.162 177.986 176.870 -0.077 0.000 1.106 139 L CA 0.539 55.339 54.840 -0.067 0.000 0.851 139 L CB -0.191 41.860 42.059 -0.013 0.000 0.994 139 L HN 0.625 nan 8.230 nan 0.000 0.462 140 G N -0.214 108.498 108.800 -0.147 0.000 2.328 140 G HA2 0.134 4.097 3.960 0.006 0.000 0.299 140 G HA3 0.134 4.097 3.960 0.006 0.000 0.299 140 G C -1.663 173.154 174.900 -0.138 0.000 1.435 140 G CA -0.877 44.159 45.100 -0.107 0.000 0.865 140 G HN -0.161 nan 8.290 nan 0.000 0.601 141 K N 0.076 120.434 120.400 -0.070 0.000 2.185 141 K HA 0.613 4.937 4.320 0.006 0.000 0.269 141 K C 0.539 177.132 176.600 -0.011 0.000 0.987 141 K CA -0.281 55.983 56.287 -0.039 0.000 0.865 141 K CB 2.155 34.661 32.500 0.010 0.000 1.090 141 K HN 0.712 nan 8.250 nan 0.000 0.450 142 G N 1.181 109.926 108.800 -0.093 0.000 2.642 142 G HA2 0.142 4.106 3.960 0.006 0.000 0.291 142 G HA3 0.142 4.106 3.960 0.006 0.000 0.291 142 G C 0.231 174.897 174.900 -0.390 0.000 1.345 142 G CA -0.516 44.431 45.100 -0.254 0.000 1.043 142 G HN 0.520 nan 8.290 nan 0.000 0.528 143 K N -1.086 118.836 120.400 -0.797 0.000 2.228 143 K HA 0.081 4.405 4.320 0.006 0.000 0.202 143 K C 0.614 176.735 176.600 -0.799 0.000 1.051 143 K CA 1.149 56.828 56.287 -1.014 0.000 0.960 143 K CB 0.018 31.573 32.500 -1.575 0.000 0.743 143 K HN 0.397 nan 8.250 nan 0.000 0.458 144 F N -0.641 119.305 119.950 -0.007 0.000 2.772 144 F HA 0.365 4.896 4.527 0.006 0.000 0.316 144 F C 0.705 176.590 175.800 0.141 0.000 1.114 144 F CA -0.601 57.440 58.000 0.068 0.000 1.191 144 F CB 1.356 40.388 39.000 0.053 0.000 1.065 144 F HN -0.019 nan 8.300 nan 0.000 0.534 145 G N -0.013 108.897 108.800 0.183 0.000 2.344 145 G HA2 0.214 4.177 3.960 0.006 0.000 0.282 145 G HA3 0.214 4.177 3.960 0.006 0.000 0.282 145 G C -1.768 173.163 174.900 0.051 0.000 1.281 145 G CA -0.987 44.234 45.100 0.201 0.000 0.877 145 G HN -0.014 nan 8.290 nan 0.000 0.494 146 N N -1.574 117.137 118.700 0.017 0.000 2.629 146 N HA 0.654 5.397 4.740 0.006 0.000 0.279 146 N C -1.435 173.936 175.510 -0.232 0.000 1.344 146 N CA -0.584 52.371 53.050 -0.158 0.000 0.789 146 N CB 2.794 41.103 38.487 -0.297 0.000 1.508 146 N HN 0.382 nan 8.380 nan 0.000 0.516 147 V N 1.525 121.218 119.914 -0.368 0.000 2.555 147 V HA 0.459 4.582 4.120 0.006 0.000 0.302 147 V C -1.327 174.508 176.094 -0.432 0.000 1.038 147 V CA -0.537 61.611 62.300 -0.253 0.000 0.887 147 V CB 0.762 32.506 31.823 -0.133 0.000 0.991 147 V HN 0.544 nan 8.190 nan 0.000 0.434 148 Y N 2.802 123.067 120.300 -0.059 0.000 2.446 148 Y HA 0.525 5.078 4.550 0.004 0.000 0.345 148 Y C 0.114 175.948 175.900 -0.110 0.000 0.984 148 Y CA -0.875 57.187 58.100 -0.064 0.000 1.058 148 Y CB 1.744 40.174 38.460 -0.050 0.000 1.220 148 Y HN 0.452 nan 8.280 nan 0.000 0.455 149 L N 3.072 124.293 121.223 -0.002 0.000 2.453 149 L HA 0.540 4.883 4.340 0.006 0.000 0.272 149 L C -0.143 176.672 176.870 -0.091 0.000 1.182 149 L CA 0.183 54.919 54.840 -0.173 0.000 0.858 149 L CB 0.220 42.134 42.059 -0.241 0.000 1.120 149 L HN 0.914 nan 8.230 nan 0.000 0.474 150 A N 6.205 128.944 122.820 -0.135 0.000 2.593 150 A HA 0.741 5.064 4.320 0.006 0.000 0.290 150 A C -1.252 176.324 177.584 -0.013 0.000 1.126 150 A CA -0.764 51.250 52.037 -0.039 0.000 0.695 150 A CB 1.820 20.798 19.000 -0.036 0.000 1.290 150 A HN 0.739 nan 8.150 nan 0.000 0.414 151 R N 0.955 121.518 120.500 0.105 0.000 2.575 151 R HA 0.357 4.701 4.340 0.006 0.000 0.293 151 R C -0.992 175.454 176.300 0.243 0.000 0.983 151 R CA -0.465 55.704 56.100 0.115 0.000 0.887 151 R CB 1.498 31.827 30.300 0.047 0.000 1.184 151 R HN 0.823 nan 8.270 nan 0.000 0.445 152 E N 3.390 123.745 120.200 0.259 0.000 2.384 152 E HA -0.018 4.336 4.350 0.006 0.000 0.266 152 E C -0.084 176.539 176.600 0.039 0.000 1.012 152 E CA 0.416 56.878 56.400 0.104 0.000 0.901 152 E CB 1.107 30.925 29.700 0.196 0.000 0.967 152 E HN 0.586 nan 8.360 nan 0.000 0.435 153 K N 2.933 123.300 120.400 -0.053 0.000 2.025 153 K HA -0.167 4.156 4.320 0.006 0.000 0.207 153 K C 2.092 178.682 176.600 -0.018 0.000 1.049 153 K CA 1.318 57.587 56.287 -0.030 0.000 0.933 153 K CB 0.083 32.547 32.500 -0.060 0.000 0.714 153 K HN 0.504 nan 8.250 nan 0.000 0.438 154 Q N 0.281 120.060 119.800 -0.035 0.000 1.967 154 Q HA -0.143 4.200 4.340 0.006 0.000 0.202 154 Q C 2.286 178.288 176.000 0.004 0.000 0.985 154 Q CA 2.168 57.954 55.803 -0.028 0.000 0.839 154 Q CB -0.127 28.578 28.738 -0.055 0.000 0.906 154 Q HN 0.345 nan 8.270 nan 0.000 0.423 155 S N 0.038 115.755 115.700 0.029 0.000 2.453 155 S HA -0.060 4.413 4.470 0.006 0.000 0.231 155 S C 0.649 175.310 174.600 0.103 0.000 1.005 155 S CA 0.837 59.073 58.200 0.061 0.000 0.949 155 S CB -0.041 63.203 63.200 0.074 0.000 0.774 155 S HN 0.312 nan 8.310 nan 0.000 0.510 156 K N -0.517 119.943 120.400 0.100 0.000 3.274 156 K HA -0.186 4.138 4.320 0.006 0.000 0.300 156 K C -0.393 176.295 176.600 0.146 0.000 1.230 156 K CA 0.648 56.992 56.287 0.096 0.000 0.884 156 K CB -2.197 30.341 32.500 0.064 0.000 1.242 156 K HN 0.520 nan 8.250 nan 0.000 0.467 157 F N 2.193 122.155 119.950 0.021 0.000 2.543 157 F HA 0.126 4.657 4.527 0.007 0.000 0.375 157 F C 0.716 176.539 175.800 0.038 0.000 1.075 157 F CA -0.703 57.308 58.000 0.018 0.000 1.225 157 F CB 0.400 39.391 39.000 -0.016 0.000 1.099 157 F HN -0.085 nan 8.300 nan 0.000 0.561 158 I N 7.691 127.937 120.570 -0.539 0.000 2.474 158 I HA 0.259 4.433 4.170 0.006 0.000 0.287 158 I C -0.152 175.594 176.117 -0.617 0.000 1.048 158 I CA -0.357 60.680 61.300 -0.437 0.000 1.383 158 I CB 0.685 38.530 38.000 -0.259 0.000 1.412 158 I HN 0.606 nan 8.210 nan 0.000 0.531 159 L N 3.608 124.644 121.223 -0.313 0.000 2.801 159 L HA 0.931 5.274 4.340 0.006 0.000 0.264 159 L C -0.726 176.092 176.870 -0.088 0.000 1.086 159 L CA -0.971 53.794 54.840 -0.126 0.000 0.920 159 L CB 1.507 43.556 42.059 -0.016 0.000 1.529 159 L HN 0.471 nan 8.230 nan 0.000 0.399 160 A N 1.032 123.876 122.820 0.040 0.000 2.271 160 A HA 0.770 5.093 4.320 0.006 0.000 0.317 160 A C -1.098 176.469 177.584 -0.028 0.000 1.245 160 A CA -0.312 51.735 52.037 0.016 0.000 0.857 160 A CB 0.789 19.861 19.000 0.119 0.000 1.175 160 A HN 0.771 nan 8.150 nan 0.000 0.512 161 L N 2.587 123.772 121.223 -0.064 0.000 2.264 161 L HA 0.421 4.765 4.340 0.006 0.000 0.287 161 L C 0.190 177.051 176.870 -0.016 0.000 1.039 161 L CA -0.040 54.737 54.840 -0.105 0.000 0.829 161 L CB 0.761 42.709 42.059 -0.184 0.000 1.211 161 L HN 0.643 nan 8.230 nan 0.000 0.427 162 K N 4.153 124.515 120.400 -0.063 0.000 2.262 162 K HA 0.511 4.834 4.320 0.006 0.000 0.282 162 K C -1.391 175.120 176.600 -0.149 0.000 1.066 162 K CA -0.520 55.716 56.287 -0.085 0.000 0.901 162 K CB 0.860 33.296 32.500 -0.107 0.000 1.089 162 K HN 0.477 nan 8.250 nan 0.000 0.476 163 V N 7.102 126.937 119.914 -0.132 0.000 2.313 163 V HA 0.329 4.453 4.120 0.006 0.000 0.278 163 V C -0.381 175.476 176.094 -0.395 0.000 1.017 163 V CA -0.776 61.326 62.300 -0.330 0.000 0.823 163 V CB 0.794 32.498 31.823 -0.198 0.000 1.010 163 V HN 0.677 nan 8.190 nan 0.000 0.443 164 L N 4.441 125.369 121.223 -0.493 0.000 2.334 164 L HA 0.641 4.985 4.340 0.006 0.000 0.273 164 L C -0.802 175.797 176.870 -0.451 0.000 1.013 164 L CA -0.536 54.115 54.840 -0.314 0.000 0.816 164 L CB 1.908 43.867 42.059 -0.168 0.000 1.278 164 L HN 0.389 nan 8.230 nan 0.000 0.431 165 F N 1.490 121.412 119.950 -0.047 0.000 2.404 165 F HA 0.297 4.827 4.527 0.005 0.000 0.358 165 F C 1.392 177.165 175.800 -0.045 0.000 1.120 165 F CA -0.418 57.557 58.000 -0.041 0.000 1.144 165 F CB 1.115 40.119 39.000 0.006 0.000 1.133 165 F HN 0.447 nan 8.300 nan 0.000 0.495 166 K N 2.351 122.792 120.400 0.068 0.000 2.074 166 K HA -0.237 4.087 4.320 0.006 0.000 0.209 166 K C 2.192 178.811 176.600 0.031 0.000 1.048 166 K CA 1.576 57.869 56.287 0.010 0.000 0.926 166 K CB -0.217 32.284 32.500 0.002 0.000 0.713 166 K HN 0.773 nan 8.250 nan 0.000 0.444 167 A N 1.444 124.314 122.820 0.084 0.000 1.883 167 A HA -0.276 4.047 4.320 0.006 0.000 0.217 167 A C 2.071 179.681 177.584 0.044 0.000 1.186 167 A CA 1.647 53.718 52.037 0.056 0.000 0.624 167 A CB -0.542 18.495 19.000 0.062 0.000 0.822 167 A HN 0.348 nan 8.150 nan 0.000 0.444 168 Q N -0.608 119.250 119.800 0.097 0.000 2.119 168 Q HA -0.033 4.311 4.340 0.006 0.000 0.201 168 Q C 2.083 178.067 176.000 -0.027 0.000 0.972 168 Q CA 1.207 57.084 55.803 0.123 0.000 0.847 168 Q CB -0.285 28.620 28.738 0.279 0.000 0.903 168 Q HN 0.701 nan 8.270 nan 0.000 0.433 169 L N 0.445 121.582 121.223 -0.143 0.000 2.017 169 L HA -0.224 4.120 4.340 0.006 0.000 0.208 169 L C 2.180 178.901 176.870 -0.248 0.000 1.073 169 L CA 1.379 55.999 54.840 -0.368 0.000 0.745 169 L CB -0.407 41.494 42.059 -0.263 0.000 0.894 169 L HN 0.255 nan 8.230 nan 0.000 0.432 170 E N 0.091 120.215 120.200 -0.127 0.000 2.031 170 E HA -0.267 4.087 4.350 0.006 0.000 0.193 170 E C 2.214 178.759 176.600 -0.090 0.000 0.994 170 E CA 1.226 57.569 56.400 -0.096 0.000 0.800 170 E CB -0.076 29.594 29.700 -0.050 0.000 0.752 170 E HN 0.279 nan 8.360 nan 0.000 0.447 171 K N 0.362 120.730 120.400 -0.053 0.000 2.103 171 K HA -0.157 4.167 4.320 0.006 0.000 0.207 171 K C 1.940 178.523 176.600 -0.029 0.000 1.048 171 K CA 1.267 57.538 56.287 -0.026 0.000 0.930 171 K CB -0.079 32.426 32.500 0.010 0.000 0.716 171 K HN 0.091 nan 8.250 nan 0.000 0.444 172 A N -0.262 122.531 122.820 -0.045 0.000 2.169 172 A HA 0.141 4.465 4.320 0.006 0.000 0.212 172 A C 1.295 178.819 177.584 -0.101 0.000 1.153 172 A CA 1.053 53.078 52.037 -0.019 0.000 0.756 172 A CB -0.199 18.846 19.000 0.075 0.000 0.813 172 A HN 0.528 nan 8.150 nan 0.000 0.471 173 G N -1.426 107.280 108.800 -0.157 0.000 2.136 173 G HA2 -0.212 3.752 3.960 0.006 0.000 0.242 173 G HA3 -0.212 3.752 3.960 0.006 0.000 0.242 173 G C 0.809 175.558 174.900 -0.251 0.000 0.989 173 G CA 0.826 45.816 45.100 -0.184 0.000 0.682 173 G HN 1.642 nan 8.290 nan 0.000 0.522 174 V N -2.652 117.069 119.914 -0.321 0.000 3.528 174 V HA 0.530 4.654 4.120 0.006 0.000 0.294 174 V C 1.715 177.618 176.094 -0.320 0.000 1.404 174 V CA 1.450 63.491 62.300 -0.431 0.000 1.065 174 V CB 0.678 32.114 31.823 -0.646 0.000 0.904 174 V HN 0.377 nan 8.190 nan 0.000 0.435 175 E N 1.143 121.221 120.200 -0.204 0.000 2.038 175 E HA -0.291 4.063 4.350 0.006 0.000 0.195 175 E C 2.079 178.683 176.600 0.006 0.000 1.000 175 E CA 2.306 58.651 56.400 -0.091 0.000 0.803 175 E CB -0.226 29.455 29.700 -0.032 0.000 0.750 175 E HN 0.764 nan 8.360 nan 0.000 0.448 176 H N 0.196 119.171 119.070 -0.158 0.000 2.353 176 H HA -0.116 4.444 4.556 0.006 0.000 0.300 176 H C 2.034 177.282 175.328 -0.133 0.000 1.090 176 H CA 1.679 57.652 56.048 -0.125 0.000 1.327 176 H CB -0.450 29.246 29.762 -0.110 0.000 1.383 176 H HN 0.332 nan 8.280 nan 0.000 0.508 177 Q N 0.039 119.800 119.800 -0.064 0.000 2.096 177 Q HA -0.168 4.176 4.340 0.006 0.000 0.204 177 Q C 2.184 178.141 176.000 -0.071 0.000 0.982 177 Q CA 1.550 57.258 55.803 -0.159 0.000 0.850 177 Q CB -0.231 28.261 28.738 -0.410 0.000 0.901 177 Q HN 0.377 nan 8.270 nan 0.000 0.422 178 L N 0.958 122.148 121.223 -0.056 0.000 2.046 178 L HA -0.171 4.172 4.340 0.006 0.000 0.208 178 L C 2.503 179.360 176.870 -0.022 0.000 1.077 178 L CA 2.133 57.020 54.840 0.077 0.000 0.747 178 L CB -0.563 41.514 42.059 0.030 0.000 0.896 178 L HN 0.189 nan 8.230 nan 0.000 0.432 179 R N -0.853 119.603 120.500 -0.073 0.000 2.096 179 R HA -0.140 4.204 4.340 0.006 0.000 0.235 179 R C 2.463 178.729 176.300 -0.058 0.000 1.127 179 R CA 1.450 57.487 56.100 -0.106 0.000 0.968 179 R CB -0.166 30.054 30.300 -0.134 0.000 0.861 179 R HN 0.324 nan 8.270 nan 0.000 0.440 180 R N 0.150 120.638 120.500 -0.019 0.000 2.073 180 R HA -0.112 4.231 4.340 0.006 0.000 0.234 180 R C 2.207 178.547 176.300 0.066 0.000 1.134 180 R CA 2.002 58.113 56.100 0.017 0.000 0.952 180 R CB -0.157 30.151 30.300 0.015 0.000 0.850 180 R HN 0.405 nan 8.270 nan 0.000 0.433 181 E N -0.030 120.250 120.200 0.133 0.000 2.107 181 E HA -0.119 4.235 4.350 0.006 0.000 0.191 181 E C 2.021 178.780 176.600 0.265 0.000 0.982 181 E CA 0.959 57.508 56.400 0.248 0.000 0.809 181 E CB 0.087 30.070 29.700 0.472 0.000 0.756 181 E HN 0.093 nan 8.360 nan 0.000 0.459 182 V N 1.790 121.809 119.914 0.174 0.000 2.407 182 V HA -0.234 3.890 4.120 0.006 0.000 0.248 182 V C 2.390 178.440 176.094 -0.073 0.000 1.055 182 V CA 1.591 63.892 62.300 0.000 0.000 1.049 182 V CB -0.353 31.224 31.823 -0.410 0.000 0.662 182 V HN 0.230 nan 8.190 nan 0.000 0.455 183 E N 0.246 120.419 120.200 -0.044 0.000 2.017 183 E HA -0.180 4.174 4.350 0.006 0.000 0.193 183 E C 2.174 178.784 176.600 0.017 0.000 0.997 183 E CA 1.669 58.069 56.400 0.000 0.000 0.804 183 E CB -0.254 29.480 29.700 0.057 0.000 0.757 183 E HN 0.581 nan 8.360 nan 0.000 0.448 184 I N 0.798 121.419 120.570 0.084 0.000 2.127 184 I HA -0.312 3.861 4.170 0.006 0.000 0.241 184 I C 2.725 178.892 176.117 0.083 0.000 1.075 184 I CA 1.359 62.731 61.300 0.120 0.000 1.334 184 I CB -0.341 37.722 38.000 0.105 0.000 1.040 184 I HN 0.133 nan 8.210 nan 0.000 0.405 185 Q N 1.102 120.935 119.800 0.054 0.000 2.181 185 Q HA -0.202 4.141 4.340 0.006 0.000 0.205 185 Q C 2.263 178.280 176.000 0.028 0.000 0.980 185 Q CA 2.228 58.043 55.803 0.020 0.000 0.862 185 Q CB -0.378 28.345 28.738 -0.024 0.000 0.905 185 Q HN 0.600 nan 8.270 nan 0.000 0.429 186 S N -1.209 114.479 115.700 -0.020 0.000 2.474 186 S HA -0.128 4.346 4.470 0.006 0.000 0.235 186 S C 1.056 175.596 174.600 -0.100 0.000 0.997 186 S CA 0.906 59.080 58.200 -0.044 0.000 0.949 186 S CB -0.355 62.826 63.200 -0.031 0.000 0.766 186 S HN 0.495 nan 8.310 nan 0.000 0.517 187 H N 0.492 119.651 119.070 0.148 0.000 2.549 187 H HA 0.451 5.011 4.556 0.006 0.000 0.279 187 H C -0.189 175.243 175.328 0.173 0.000 1.018 187 H CA -0.252 55.882 56.048 0.144 0.000 1.175 187 H CB 0.048 29.879 29.762 0.116 0.000 1.485 187 H HN 0.387 nan 8.280 nan 0.000 0.543 188 L N 1.783 123.157 121.223 0.251 0.000 2.265 188 L HA 0.392 4.736 4.340 0.006 0.000 0.289 188 L C 0.237 177.247 176.870 0.232 0.000 1.033 188 L CA -0.220 54.814 54.840 0.323 0.000 0.814 188 L CB 1.208 43.424 42.059 0.261 0.000 1.203 188 L HN -0.125 nan 8.230 nan 0.000 0.423 189 R N 3.191 123.834 120.500 0.238 0.000 2.422 189 R HA 0.457 4.800 4.340 0.006 0.000 0.307 189 R C -1.167 175.012 176.300 -0.202 0.000 1.004 189 R CA -0.662 55.462 56.100 0.039 0.000 0.882 189 R CB 1.580 31.930 30.300 0.082 0.000 1.164 189 R HN 0.554 nan 8.270 nan 0.000 0.489 190 H N 3.133 122.025 119.070 -0.297 0.000 3.085 190 H HA 0.188 4.747 4.556 0.006 0.000 0.356 190 H C -2.323 172.899 175.328 -0.176 0.000 1.178 190 H CA -1.687 54.135 56.048 -0.376 0.000 1.214 190 H CB 2.842 32.261 29.762 -0.573 0.000 1.881 190 H HN 0.188 nan 8.280 nan 0.000 0.538 191 P HA -0.024 nan 4.420 nan 0.000 0.220 191 P C 0.068 177.341 177.300 -0.046 0.000 1.148 191 P CA 1.270 64.229 63.100 -0.235 0.000 0.803 191 P CB 0.310 31.825 31.700 -0.308 0.000 0.782 192 N N -1.385 117.416 118.700 0.168 0.000 2.214 192 N HA 0.202 4.945 4.740 0.006 0.000 0.214 192 N C -0.154 175.434 175.510 0.130 0.000 1.132 192 N CA -0.084 53.073 53.050 0.178 0.000 0.856 192 N CB 0.295 38.915 38.487 0.222 0.000 1.020 192 N HN 0.114 nan 8.380 nan 0.000 0.509 193 I N 1.308 121.949 120.570 0.119 0.000 2.389 193 I HA 0.197 4.370 4.170 0.006 0.000 0.288 193 I C -0.508 175.599 176.117 -0.017 0.000 0.999 193 I CA -1.124 60.195 61.300 0.032 0.000 1.129 193 I CB 1.626 39.652 38.000 0.043 0.000 1.288 193 I HN -0.044 nan 8.210 nan 0.000 0.444 194 L N 6.713 127.905 121.223 -0.050 0.000 2.601 194 L HA -0.006 4.338 4.340 0.006 0.000 0.277 194 L C 0.540 177.340 176.870 -0.116 0.000 1.219 194 L CA 0.493 55.288 54.840 -0.076 0.000 0.915 194 L CB 0.006 42.016 42.059 -0.081 0.000 1.160 194 L HN 0.516 nan 8.230 nan 0.000 0.494 195 R N 4.221 124.616 120.500 -0.175 0.000 2.438 195 R HA 0.378 4.722 4.340 0.006 0.000 0.287 195 R C -1.066 175.017 176.300 -0.362 0.000 1.077 195 R CA -0.252 55.667 56.100 -0.302 0.000 1.034 195 R CB 0.533 30.537 30.300 -0.494 0.000 0.993 195 R HN 0.601 nan 8.270 nan 0.000 0.459 196 L N 6.358 127.458 121.223 -0.204 0.000 2.287 196 L HA 0.270 4.614 4.340 0.006 0.000 0.280 196 L C -0.440 176.422 176.870 -0.014 0.000 1.055 196 L CA 0.104 54.907 54.840 -0.062 0.000 0.863 196 L CB 0.375 42.487 42.059 0.089 0.000 1.245 196 L HN 0.834 nan 8.230 nan 0.000 0.432 197 Y N 3.847 124.236 120.300 0.148 0.000 2.274 197 Y HA 0.213 4.767 4.550 0.006 0.000 0.290 197 Y C 1.594 177.608 175.900 0.189 0.000 1.145 197 Y CA 0.811 59.010 58.100 0.165 0.000 1.203 197 Y CB 0.093 38.644 38.460 0.151 0.000 0.984 197 Y HN 0.693 nan 8.280 nan 0.000 0.533 198 G N -1.886 107.069 108.800 0.259 0.000 2.340 198 G HA2 0.426 4.390 3.960 0.006 0.000 0.299 198 G HA3 0.426 4.390 3.960 0.006 0.000 0.299 198 G C -2.172 172.874 174.900 0.244 0.000 1.291 198 G CA -0.452 44.789 45.100 0.235 0.000 0.841 198 G HN 0.085 nan 8.290 nan 0.000 0.500 199 Y N -1.814 118.611 120.300 0.208 0.000 2.641 199 Y HA 0.823 5.376 4.550 0.006 0.000 0.333 199 Y C -0.940 175.206 175.900 0.410 0.000 1.174 199 Y CA -1.940 56.263 58.100 0.172 0.000 1.057 199 Y CB 1.006 39.518 38.460 0.087 0.000 1.322 199 Y HN 1.448 nan 8.280 nan 0.000 0.457 200 F N -0.957 119.206 119.950 0.355 0.000 2.985 200 F HA 0.902 5.432 4.527 0.005 0.000 0.322 200 F C -1.253 174.810 175.800 0.438 0.000 1.187 200 F CA -1.074 57.105 58.000 0.299 0.000 0.910 200 F CB 1.606 40.709 39.000 0.171 0.000 1.411 200 F HN 0.953 nan 8.300 nan 0.000 0.492 201 H N -1.750 117.601 119.070 0.468 0.000 2.948 201 H HA 0.777 5.337 4.556 0.006 0.000 0.315 201 H C -2.113 173.453 175.328 0.397 0.000 1.360 201 H CA -0.558 55.707 56.048 0.363 0.000 1.125 201 H CB 1.767 31.641 29.762 0.187 0.000 1.844 201 H HN 0.804 nan 8.280 nan 0.000 0.529 202 D N -0.643 120.031 120.400 0.457 0.000 2.958 202 D HA 0.441 5.085 4.640 0.006 0.000 0.306 202 D C 1.017 177.512 176.300 0.325 0.000 1.226 202 D CA -0.447 53.744 54.000 0.318 0.000 1.032 202 D CB 0.294 41.271 40.800 0.294 0.000 1.400 202 D HN 0.729 nan 8.370 nan 0.000 0.587 203 A N -1.141 121.810 122.820 0.218 0.000 2.070 203 A HA -0.002 4.322 4.320 0.006 0.000 0.220 203 A C 1.839 179.510 177.584 0.145 0.000 1.159 203 A CA 2.368 54.508 52.037 0.172 0.000 0.656 203 A CB -0.744 18.333 19.000 0.128 0.000 0.800 203 A HN 0.535 nan 8.150 nan 0.000 0.453 204 T N -2.507 112.134 114.554 0.146 0.000 2.969 204 T HA 0.272 4.625 4.350 0.006 0.000 0.258 204 T C 0.393 175.123 174.700 0.051 0.000 0.962 204 T CA -0.131 62.044 62.100 0.124 0.000 0.903 204 T CB 0.119 69.084 68.868 0.161 0.000 1.177 204 T HN 0.495 nan 8.240 nan 0.000 0.511 205 R N 0.265 120.745 120.500 -0.035 0.000 2.795 205 R HA 0.757 5.101 4.340 0.006 0.000 0.275 205 R C -1.606 174.495 176.300 -0.331 0.000 0.981 205 R CA -0.738 55.151 56.100 -0.352 0.000 0.917 205 R CB 2.519 32.378 30.300 -0.734 0.000 1.202 205 R HN -0.016 nan 8.270 nan 0.000 0.469 206 V N 2.295 121.920 119.914 -0.481 0.000 2.513 206 V HA 0.420 4.544 4.120 0.006 0.000 0.299 206 V C -1.189 174.518 176.094 -0.645 0.000 1.035 206 V CA -0.692 61.397 62.300 -0.352 0.000 0.889 206 V CB 1.264 32.952 31.823 -0.225 0.000 0.988 206 V HN 0.592 nan 8.190 nan 0.000 0.440 207 Y N 4.618 124.648 120.300 -0.449 0.000 2.326 207 Y HA 0.609 5.162 4.550 0.005 0.000 0.331 207 Y C -0.480 175.137 175.900 -0.471 0.000 0.962 207 Y CA -0.955 56.772 58.100 -0.622 0.000 1.167 207 Y CB 1.509 39.206 38.460 -1.272 0.000 1.148 207 Y HN 0.325 nan 8.280 nan 0.000 0.463 208 L N 5.218 126.329 121.223 -0.187 0.000 2.287 208 L HA 0.440 4.784 4.340 0.006 0.000 0.287 208 L C -0.259 176.571 176.870 -0.067 0.000 1.022 208 L CA -1.085 53.702 54.840 -0.088 0.000 0.814 208 L CB 1.010 42.990 42.059 -0.130 0.000 1.217 208 L HN 0.573 nan 8.230 nan 0.000 0.420 209 I N 5.324 125.880 120.570 -0.024 0.000 2.281 209 I HA 0.284 4.458 4.170 0.006 0.000 0.293 209 I C -0.191 176.001 176.117 0.124 0.000 1.085 209 I CA -0.142 61.134 61.300 -0.040 0.000 1.257 209 I CB 0.273 38.169 38.000 -0.173 0.000 1.430 209 I HN 0.351 nan 8.210 nan 0.000 0.489 210 L N 5.266 126.562 121.223 0.122 0.000 2.334 210 L HA 0.408 4.752 4.340 0.006 0.000 0.272 210 L C 0.557 177.573 176.870 0.243 0.000 1.020 210 L CA -0.737 54.179 54.840 0.127 0.000 0.812 210 L CB 1.800 43.907 42.059 0.081 0.000 1.264 210 L HN 0.553 nan 8.230 nan 0.000 0.439 211 E N 1.280 121.557 120.200 0.128 0.000 2.414 211 E HA -0.062 4.292 4.350 0.006 0.000 0.263 211 E C -1.427 175.306 176.600 0.222 0.000 1.000 211 E CA -0.102 56.470 56.400 0.288 0.000 0.914 211 E CB 0.597 30.335 29.700 0.063 0.000 0.948 211 E HN 0.431 nan 8.360 nan 0.000 0.444 212 Y N 3.125 123.469 120.300 0.074 0.000 2.336 212 Y HA 0.412 4.966 4.550 0.007 0.000 0.335 212 Y C -0.617 175.285 175.900 0.003 0.000 1.046 212 Y CA -0.783 57.317 58.100 -0.000 0.000 1.198 212 Y CB 0.934 39.358 38.460 -0.060 0.000 1.182 212 Y HN 0.551 nan 8.280 nan 0.000 0.502 213 A N 8.816 131.364 122.820 -0.453 0.000 2.412 213 A HA 0.394 4.718 4.320 0.006 0.000 0.334 213 A C -2.242 174.893 177.584 -0.748 0.000 1.419 213 A CA -1.726 50.044 52.037 -0.445 0.000 0.930 213 A CB 0.265 19.136 19.000 -0.214 0.000 1.149 213 A HN 0.753 nan 8.150 nan 0.000 0.515 214 P HA -0.088 nan 4.420 nan 0.000 0.222 214 P C 0.996 178.125 177.300 -0.284 0.000 1.147 214 P CA 1.043 63.733 63.100 -0.683 0.000 0.790 214 P CB 0.196 31.724 31.700 -0.288 0.000 0.780 215 R N -1.159 119.218 120.500 -0.206 0.000 2.359 215 R HA 0.351 4.695 4.340 0.006 0.000 0.231 215 R C 1.213 177.467 176.300 -0.078 0.000 0.913 215 R CA 0.433 56.471 56.100 -0.102 0.000 1.075 215 R CB -0.132 30.124 30.300 -0.073 0.000 1.087 215 R HN 0.143 nan 8.270 nan 0.000 0.515 216 G N 2.021 110.754 108.800 -0.112 0.000 2.525 216 G HA2 -0.300 3.664 3.960 0.006 0.000 0.248 216 G HA3 -0.300 3.664 3.960 0.006 0.000 0.248 216 G C -0.881 174.002 174.900 -0.029 0.000 1.238 216 G CA -0.506 44.561 45.100 -0.054 0.000 0.926 216 G HN 0.355 nan 8.290 nan 0.000 0.574 217 E N 0.460 120.670 120.200 0.016 0.000 2.167 217 E HA 0.449 4.802 4.350 0.006 0.000 0.284 217 E C 1.333 177.984 176.600 0.086 0.000 1.016 217 E CA -0.350 56.079 56.400 0.048 0.000 0.817 217 E CB 2.218 31.965 29.700 0.080 0.000 1.080 217 E HN 0.352 nan 8.360 nan 0.000 0.397 218 V N 2.771 122.733 119.914 0.080 0.000 2.392 218 V HA -0.322 3.802 4.120 0.006 0.000 0.249 218 V C 1.867 178.113 176.094 0.254 0.000 1.059 218 V CA 1.886 64.264 62.300 0.130 0.000 1.051 218 V CB -0.806 31.059 31.823 0.070 0.000 0.658 218 V HN 0.742 nan 8.190 nan 0.000 0.455 219 Y N 1.121 121.490 120.300 0.116 0.000 2.145 219 Y HA -0.270 4.283 4.550 0.006 0.000 0.286 219 Y C 2.552 178.506 175.900 0.090 0.000 1.145 219 Y CA 2.095 60.258 58.100 0.106 0.000 1.148 219 Y CB -0.170 38.320 38.460 0.050 0.000 0.981 219 Y HN 0.131 nan 8.280 nan 0.000 0.507 220 K N -0.165 120.348 120.400 0.188 0.000 2.057 220 K HA -0.239 4.085 4.320 0.006 0.000 0.207 220 K C 2.065 178.679 176.600 0.023 0.000 1.049 220 K CA 1.687 58.023 56.287 0.083 0.000 0.931 220 K CB -0.182 32.391 32.500 0.123 0.000 0.714 220 K HN 0.272 nan 8.250 nan 0.000 0.440 221 E N 0.903 121.160 120.200 0.096 0.000 2.110 221 E HA -0.187 4.167 4.350 0.006 0.000 0.193 221 E C 1.746 178.441 176.600 0.158 0.000 0.988 221 E CA 0.803 57.295 56.400 0.154 0.000 0.804 221 E CB -0.107 29.723 29.700 0.217 0.000 0.745 221 E HN 0.136 nan 8.360 nan 0.000 0.458 222 L N 0.427 121.696 121.223 0.077 0.000 2.056 222 L HA -0.157 4.187 4.340 0.006 0.000 0.207 222 L C 1.930 178.620 176.870 -0.300 0.000 1.078 222 L CA 1.733 56.389 54.840 -0.306 0.000 0.749 222 L CB -0.560 41.318 42.059 -0.301 0.000 0.901 222 L HN 0.117 nan 8.230 nan 0.000 0.433 223 Q N 0.001 119.625 119.800 -0.293 0.000 2.124 223 Q HA -0.242 4.102 4.340 0.006 0.000 0.202 223 Q C 2.244 178.166 176.000 -0.130 0.000 0.977 223 Q CA 1.703 57.360 55.803 -0.243 0.000 0.850 223 Q CB -0.414 28.164 28.738 -0.267 0.000 0.901 223 Q HN 0.603 nan 8.270 nan 0.000 0.429 224 K N 0.594 120.946 120.400 -0.081 0.000 2.001 224 K HA -0.038 4.286 4.320 0.006 0.000 0.208 224 K C 1.926 178.507 176.600 -0.032 0.000 1.048 224 K CA 0.834 57.101 56.287 -0.032 0.000 0.932 224 K CB 0.017 32.522 32.500 0.007 0.000 0.715 224 K HN 0.135 nan 8.250 nan 0.000 0.437 225 L N 0.283 121.492 121.223 -0.024 0.000 2.554 225 L HA 0.001 4.345 4.340 0.006 0.000 0.226 225 L C 1.636 178.450 176.870 -0.094 0.000 1.137 225 L CA 0.823 55.651 54.840 -0.020 0.000 0.863 225 L CB -0.130 41.980 42.059 0.084 0.000 0.985 225 L HN 0.503 nan 8.230 nan 0.000 0.451 226 S N 0.556 116.168 115.700 -0.148 0.000 1.707 226 S HA -0.264 4.209 4.470 0.006 0.000 0.235 226 S C 0.415 174.885 174.600 -0.216 0.000 0.875 226 S CA 2.052 60.157 58.200 -0.157 0.000 1.437 226 S CB -0.792 62.345 63.200 -0.105 0.000 1.819 226 S HN 0.724 nan 8.310 nan 0.000 0.531 227 K N -0.311 119.942 120.400 -0.246 0.000 2.575 227 K HA 0.627 4.950 4.320 0.006 0.000 0.279 227 K C -1.274 175.197 176.600 -0.215 0.000 0.969 227 K CA -0.962 55.159 56.287 -0.276 0.000 0.868 227 K CB 0.545 32.976 32.500 -0.115 0.000 1.457 227 K HN 0.136 nan 8.250 nan 0.000 0.426 228 F N 1.398 121.379 119.950 0.052 0.000 2.432 228 F HA 0.257 4.788 4.527 0.006 0.000 0.329 228 F C 0.597 176.400 175.800 0.004 0.000 1.076 228 F CA -0.680 57.316 58.000 -0.007 0.000 1.018 228 F CB 0.928 39.889 39.000 -0.064 0.000 1.201 228 F HN 0.717 nan 8.300 nan 0.000 0.489 229 D N -0.110 120.390 120.400 0.166 0.000 2.398 229 D HA 0.088 4.732 4.640 0.006 0.000 0.247 229 D C 0.612 176.969 176.300 0.095 0.000 1.227 229 D CA -0.269 53.785 54.000 0.089 0.000 0.980 229 D CB 0.410 41.220 40.800 0.016 0.000 1.106 229 D HN 0.639 nan 8.370 nan 0.000 0.493 230 E N -0.985 119.275 120.200 0.100 0.000 2.106 230 E HA -0.242 4.112 4.350 0.006 0.000 0.192 230 E C 1.766 178.277 176.600 -0.149 0.000 0.984 230 E CA 0.905 57.372 56.400 0.110 0.000 0.806 230 E CB -0.034 29.762 29.700 0.160 0.000 0.750 230 E HN 0.657 nan 8.360 nan 0.000 0.458 231 Q N 1.292 120.990 119.800 -0.170 0.000 2.046 231 Q HA -0.189 4.155 4.340 0.006 0.000 0.200 231 Q C 2.329 178.153 176.000 -0.294 0.000 0.975 231 Q CA 1.177 56.835 55.803 -0.240 0.000 0.836 231 Q CB 0.014 28.639 28.738 -0.188 0.000 0.896 231 Q HN 0.056 nan 8.270 nan 0.000 0.428 232 R N -0.473 119.833 120.500 -0.322 0.000 2.073 232 R HA -0.115 4.229 4.340 0.006 0.000 0.234 232 R C 2.167 178.040 176.300 -0.712 0.000 1.134 232 R CA 2.004 57.743 56.100 -0.601 0.000 0.952 232 R CB -0.408 29.506 30.300 -0.645 0.000 0.850 232 R HN 0.345 nan 8.270 nan 0.000 0.433 233 T N 0.744 115.111 114.554 -0.312 0.000 2.684 233 T HA -0.160 4.194 4.350 0.006 0.000 0.267 233 T C 1.814 176.576 174.700 0.102 0.000 1.036 233 T CA 1.573 63.678 62.100 0.010 0.000 1.148 233 T CB -0.342 68.758 68.868 0.386 0.000 0.863 233 T HN 0.449 nan 8.240 nan 0.000 0.436 234 A N 1.131 123.909 122.820 -0.070 0.000 1.972 234 A HA -0.114 4.210 4.320 0.006 0.000 0.219 234 A C 2.525 180.058 177.584 -0.084 0.000 1.169 234 A CA 1.976 53.915 52.037 -0.164 0.000 0.635 234 A CB -1.092 17.521 19.000 -0.646 0.000 0.810 234 A HN 0.500 nan 8.150 nan 0.000 0.446 235 T N -1.161 113.290 114.554 -0.172 0.000 2.812 235 T HA -0.095 4.258 4.350 0.006 0.000 0.264 235 T C 1.744 176.453 174.700 0.015 0.000 1.042 235 T CA 1.424 63.443 62.100 -0.135 0.000 1.140 235 T CB -0.399 68.318 68.868 -0.251 0.000 0.870 235 T HN 0.489 nan 8.240 nan 0.000 0.445 236 Y N 1.430 121.699 120.300 -0.052 0.000 2.128 236 Y HA -0.056 4.498 4.550 0.006 0.000 0.284 236 Y C 2.454 178.437 175.900 0.138 0.000 1.154 236 Y CA -0.262 57.842 58.100 0.007 0.000 1.149 236 Y CB -0.916 37.493 38.460 -0.085 0.000 0.976 236 Y HN 0.144 nan 8.280 nan 0.000 0.505 237 I N -0.548 120.242 120.570 0.368 0.000 2.226 237 I HA -0.273 3.901 4.170 0.006 0.000 0.245 237 I C 2.200 178.428 176.117 0.184 0.000 1.100 237 I CA 1.621 63.096 61.300 0.291 0.000 1.374 237 I CB -1.726 36.462 38.000 0.315 0.000 1.057 237 I HN 0.194 nan 8.210 nan 0.000 0.413 238 T N 0.624 115.264 114.554 0.143 0.000 2.684 238 T HA -0.206 4.148 4.350 0.006 0.000 0.267 238 T C 1.830 176.593 174.700 0.104 0.000 1.036 238 T CA 1.537 63.696 62.100 0.099 0.000 1.148 238 T CB -0.192 68.709 68.868 0.054 0.000 0.863 238 T HN 0.408 nan 8.240 nan 0.000 0.436 239 E N 0.444 120.719 120.200 0.124 0.000 2.077 239 E HA -0.050 4.303 4.350 0.006 0.000 0.193 239 E C 2.236 178.906 176.600 0.116 0.000 0.989 239 E CA 0.813 57.290 56.400 0.130 0.000 0.800 239 E CB -0.236 29.548 29.700 0.139 0.000 0.746 239 E HN 0.413 nan 8.360 nan 0.000 0.452 240 L N 0.455 121.747 121.223 0.116 0.000 2.027 240 L HA -0.169 4.175 4.340 0.006 0.000 0.206 240 L C 2.596 179.482 176.870 0.026 0.000 1.074 240 L CA 1.079 55.963 54.840 0.073 0.000 0.745 240 L CB -0.469 41.653 42.059 0.105 0.000 0.898 240 L HN 0.137 nan 8.230 nan 0.000 0.433 241 A N 0.141 122.988 122.820 0.044 0.000 1.940 241 A HA -0.221 4.103 4.320 0.006 0.000 0.219 241 A C 2.087 179.664 177.584 -0.012 0.000 1.176 241 A CA 1.910 53.952 52.037 0.008 0.000 0.631 241 A CB -0.594 18.430 19.000 0.041 0.000 0.814 241 A HN 0.453 nan 8.150 nan 0.000 0.446 242 N N 0.470 119.187 118.700 0.029 0.000 2.084 242 N HA -0.130 4.614 4.740 0.006 0.000 0.190 242 N C 1.963 177.398 175.510 -0.126 0.000 1.030 242 N CA 1.695 54.773 53.050 0.046 0.000 0.849 242 N CB -0.630 37.960 38.487 0.172 0.000 1.012 242 N HN 0.467 nan 8.380 nan 0.000 0.423 243 A N 1.439 124.108 122.820 -0.250 0.000 1.902 243 A HA -0.046 4.278 4.320 0.006 0.000 0.217 243 A C 2.448 179.911 177.584 -0.201 0.000 1.181 243 A CA 0.922 52.645 52.037 -0.522 0.000 0.623 243 A CB -0.756 18.083 19.000 -0.269 0.000 0.818 243 A HN 0.203 nan 8.150 nan 0.000 0.443 244 L N -0.514 120.627 121.223 -0.137 0.000 2.046 244 L HA -0.169 4.175 4.340 0.006 0.000 0.208 244 L C 2.883 179.590 176.870 -0.271 0.000 1.077 244 L CA 1.449 56.181 54.840 -0.180 0.000 0.747 244 L CB -0.554 41.369 42.059 -0.227 0.000 0.896 244 L HN 0.326 nan 8.230 nan 0.000 0.432 245 S N -0.882 114.704 115.700 -0.190 0.000 2.359 245 S HA -0.269 4.204 4.470 0.006 0.000 0.224 245 S C 1.875 176.477 174.600 0.004 0.000 1.035 245 S CA 1.632 59.768 58.200 -0.107 0.000 1.018 245 S CB -0.503 62.685 63.200 -0.020 0.000 0.876 245 S HN 0.441 nan 8.310 nan 0.000 0.448 246 Y N 1.477 121.718 120.300 -0.099 0.000 2.128 246 Y HA -0.283 4.271 4.550 0.006 0.000 0.284 246 Y C 2.586 178.485 175.900 -0.002 0.000 1.154 246 Y CA 1.246 59.319 58.100 -0.044 0.000 1.149 246 Y CB -0.915 37.481 38.460 -0.106 0.000 0.976 246 Y HN 0.268 nan 8.280 nan 0.000 0.505 247 C N 0.423 119.716 119.300 -0.012 0.000 2.413 247 C HA -0.225 4.238 4.460 0.006 0.000 0.277 247 C C 2.614 177.637 174.990 0.054 0.000 1.228 247 C CA 1.675 60.686 59.018 -0.013 0.000 1.731 247 C CB -1.552 26.258 27.740 0.117 0.000 2.042 247 C HN 0.676 nan 8.230 nan 0.000 0.468 248 H N 0.575 119.611 119.070 -0.056 0.000 2.352 248 H HA -0.169 4.390 4.556 0.006 0.000 0.299 248 H C 2.505 177.795 175.328 -0.064 0.000 1.097 248 H CA 1.672 57.697 56.048 -0.038 0.000 1.311 248 H CB -0.224 29.531 29.762 -0.011 0.000 1.377 248 H HN 0.619 nan 8.280 nan 0.000 0.504 249 S N 1.048 116.772 115.700 0.040 0.000 2.419 249 S HA -0.111 4.363 4.470 0.006 0.000 0.233 249 S C 1.550 176.095 174.600 -0.091 0.000 1.016 249 S CA 1.008 59.191 58.200 -0.028 0.000 0.974 249 S CB -0.062 63.113 63.200 -0.041 0.000 0.786 249 S HN 0.326 nan 8.310 nan 0.000 0.492 250 K N 0.578 120.878 120.400 -0.167 0.000 2.500 250 K HA 0.245 4.568 4.320 0.006 0.000 0.206 250 K C -0.298 176.258 176.600 -0.073 0.000 1.034 250 K CA -0.328 55.864 56.287 -0.158 0.000 1.179 250 K CB 0.213 32.545 32.500 -0.280 0.000 0.884 250 K HN 0.113 nan 8.250 nan 0.000 0.493 251 R N -0.394 120.079 120.500 -0.045 0.000 3.525 251 R HA -0.123 4.221 4.340 0.006 0.000 0.276 251 R C -0.703 175.587 176.300 -0.016 0.000 1.116 251 R CA 0.337 56.419 56.100 -0.030 0.000 0.745 251 R CB -3.041 27.245 30.300 -0.023 0.000 1.185 251 R HN -0.007 nan 8.270 nan 0.000 0.454 252 V N 2.192 122.105 119.914 -0.002 0.000 2.239 252 V HA 0.170 4.294 4.120 0.006 0.000 0.267 252 V C 1.899 178.018 176.094 0.041 0.000 1.056 252 V CA -0.013 62.309 62.300 0.036 0.000 0.830 252 V CB 0.771 32.628 31.823 0.056 0.000 1.090 252 V HN 0.431 nan 8.190 nan 0.000 0.459 253 I N -0.356 120.197 120.570 -0.028 0.000 3.564 253 I HA 0.232 4.406 4.170 0.006 0.000 0.294 253 I C 0.598 176.706 176.117 -0.015 0.000 1.289 253 I CA 1.015 62.201 61.300 -0.190 0.000 1.325 253 I CB 0.042 37.931 38.000 -0.184 0.000 1.039 253 I HN 0.505 nan 8.210 nan 0.000 0.474 254 H N 2.061 121.146 119.070 0.025 0.000 2.782 254 H HA 0.578 5.137 4.556 0.006 0.000 0.347 254 H C -1.266 174.111 175.328 0.082 0.000 1.038 254 H CA -0.704 55.388 56.048 0.074 0.000 1.255 254 H CB 1.458 31.256 29.762 0.061 0.000 1.623 254 H HN 0.140 nan 8.280 nan 0.000 0.525 255 R N 2.505 123.187 120.500 0.305 0.000 2.599 255 R HA 0.187 4.531 4.340 0.006 0.000 0.295 255 R C -0.579 175.903 176.300 0.304 0.000 0.963 255 R CA -0.763 55.512 56.100 0.291 0.000 0.883 255 R CB 1.601 31.976 30.300 0.124 0.000 1.171 255 R HN 0.714 nan 8.270 nan 0.000 0.450 256 D N 3.416 123.994 120.400 0.297 0.000 2.351 256 D HA 0.119 4.763 4.640 0.006 0.000 0.251 256 D C 0.690 177.031 176.300 0.068 0.000 1.137 256 D CA -0.085 54.050 54.000 0.225 0.000 0.879 256 D CB 0.866 41.749 40.800 0.137 0.000 1.181 256 D HN 0.609 nan 8.370 nan 0.000 0.448 257 I N -0.244 120.338 120.570 0.021 0.000 3.813 257 I HA 0.271 4.444 4.170 0.006 0.000 0.323 257 I C 0.121 176.170 176.117 -0.113 0.000 1.536 257 I CA -0.835 60.453 61.300 -0.021 0.000 1.083 257 I CB 0.189 38.201 38.000 0.020 0.000 1.265 257 I HN -0.079 nan 8.210 nan 0.000 0.507 258 K N 2.370 122.601 120.400 -0.282 0.000 2.494 258 K HA 0.072 4.396 4.320 0.006 0.000 0.273 258 K C -1.485 175.006 176.600 -0.182 0.000 0.970 258 K CA -0.733 55.245 56.287 -0.515 0.000 0.963 258 K CB 0.292 32.416 32.500 -0.627 0.000 0.913 258 K HN -0.029 nan 8.250 nan 0.000 0.502 259 P HA -0.249 nan 4.420 nan 0.000 0.216 259 P C 0.771 178.153 177.300 0.137 0.000 1.150 259 P CA 1.343 64.537 63.100 0.158 0.000 0.843 259 P CB 0.064 31.963 31.700 0.332 0.000 0.787 260 E N -1.097 119.131 120.200 0.047 0.000 2.463 260 E HA -0.142 4.212 4.350 0.006 0.000 0.201 260 E C 0.580 177.143 176.600 -0.063 0.000 1.045 260 E CA 0.951 57.321 56.400 -0.051 0.000 0.872 260 E CB -0.947 28.581 29.700 -0.286 0.000 0.797 260 E HN 0.276 nan 8.360 nan 0.000 0.538 261 N N 0.476 119.137 118.700 -0.065 0.000 2.238 261 N HA 0.242 4.986 4.740 0.006 0.000 0.222 261 N C -0.439 175.044 175.510 -0.045 0.000 1.133 261 N CA 0.062 53.072 53.050 -0.066 0.000 0.854 261 N CB 0.759 39.200 38.487 -0.077 0.000 1.041 261 N HN 0.166 nan 8.380 nan 0.000 0.510 262 L N 0.851 122.062 121.223 -0.019 0.000 2.346 262 L HA 0.567 4.911 4.340 0.006 0.000 0.276 262 L C -0.329 176.519 176.870 -0.038 0.000 1.006 262 L CA -0.625 54.198 54.840 -0.028 0.000 0.817 262 L CB 2.066 44.118 42.059 -0.012 0.000 1.272 262 L HN -0.258 nan 8.230 nan 0.000 0.421 263 L N 2.973 124.157 121.223 -0.065 0.000 2.279 263 L HA 0.639 4.982 4.340 0.006 0.000 0.262 263 L C -0.947 175.863 176.870 -0.100 0.000 1.019 263 L CA -0.810 53.986 54.840 -0.073 0.000 0.823 263 L CB 2.423 44.438 42.059 -0.073 0.000 1.358 263 L HN 0.405 nan 8.230 nan 0.000 0.432 264 L N 0.468 121.629 121.223 -0.103 0.000 2.333 264 L HA 0.595 4.939 4.340 0.006 0.000 0.280 264 L C 0.533 177.337 176.870 -0.109 0.000 1.004 264 L CA -0.472 54.309 54.840 -0.098 0.000 0.820 264 L CB 1.683 43.693 42.059 -0.083 0.000 1.247 264 L HN 0.665 nan 8.230 nan 0.000 0.416 265 G N 0.433 109.184 108.800 -0.083 0.000 2.588 265 G HA2 0.192 4.155 3.960 0.006 0.000 0.278 265 G HA3 0.192 4.155 3.960 0.006 0.000 0.278 265 G C 1.002 175.856 174.900 -0.077 0.000 1.307 265 G CA 0.197 45.246 45.100 -0.084 0.000 1.016 265 G HN 0.725 nan 8.290 nan 0.000 0.503 266 S N -1.249 114.415 115.700 -0.060 0.000 2.419 266 S HA 0.022 4.496 4.470 0.006 0.000 0.233 266 S C 1.810 176.392 174.600 -0.030 0.000 1.016 266 S CA 1.282 59.456 58.200 -0.043 0.000 0.974 266 S CB -0.047 63.146 63.200 -0.013 0.000 0.786 266 S HN 1.061 nan 8.310 nan 0.000 0.492 267 A N 0.157 122.962 122.820 -0.026 0.000 2.500 267 A HA 0.672 4.995 4.320 0.006 0.000 0.267 267 A C 1.453 179.018 177.584 -0.033 0.000 1.290 267 A CA 0.153 52.174 52.037 -0.026 0.000 0.928 267 A CB -0.739 18.249 19.000 -0.020 0.000 1.066 267 A HN 1.387 nan 8.150 nan 0.000 0.516 268 G N 0.560 109.340 108.800 -0.034 0.000 2.143 268 G HA2 -0.260 3.704 3.960 0.006 0.000 0.249 268 G HA3 -0.260 3.704 3.960 0.006 0.000 0.249 268 G C -0.016 174.891 174.900 0.011 0.000 0.981 268 G CA 0.219 45.304 45.100 -0.025 0.000 0.665 268 G HN 0.903 nan 8.290 nan 0.000 0.528 269 E N 1.189 121.389 120.200 -0.000 0.000 2.373 269 E HA 0.333 4.687 4.350 0.006 0.000 0.267 269 E C 0.584 177.190 176.600 0.010 0.000 1.032 269 E CA -0.638 55.774 56.400 0.021 0.000 0.889 269 E CB 1.087 30.789 29.700 0.002 0.000 0.984 269 E HN 0.360 nan 8.360 nan 0.000 0.425 270 L N 2.033 123.276 121.223 0.033 0.000 2.490 270 L HA 0.034 4.378 4.340 0.006 0.000 0.274 270 L C 0.356 177.213 176.870 -0.023 0.000 1.201 270 L CA 0.521 55.335 54.840 -0.044 0.000 0.869 270 L CB 0.216 42.255 42.059 -0.033 0.000 1.123 270 L HN 0.513 nan 8.230 nan 0.000 0.484 271 K N 4.085 124.455 120.400 -0.050 0.000 2.545 271 K HA 0.453 4.777 4.320 0.006 0.000 0.252 271 K C -0.785 175.790 176.600 -0.042 0.000 0.948 271 K CA -0.276 55.991 56.287 -0.033 0.000 0.827 271 K CB 1.557 34.030 32.500 -0.045 0.000 1.128 271 K HN 0.368 nan 8.250 nan 0.000 0.429 272 I N 3.448 124.002 120.570 -0.027 0.000 2.505 272 I HA 0.097 4.271 4.170 0.006 0.000 0.287 272 I C 0.658 176.734 176.117 -0.069 0.000 1.104 272 I CA -0.187 61.091 61.300 -0.037 0.000 1.387 272 I CB 0.882 38.869 38.000 -0.022 0.000 1.404 272 I HN 0.630 nan 8.210 nan 0.000 0.528 273 A N 6.579 129.350 122.820 -0.081 0.000 2.366 273 A HA 0.242 4.566 4.320 0.006 0.000 0.249 273 A C -0.203 177.268 177.584 -0.188 0.000 1.084 273 A CA -0.527 51.442 52.037 -0.114 0.000 0.794 273 A CB 0.232 19.174 19.000 -0.095 0.000 1.034 273 A HN 0.677 nan 8.150 nan 0.000 0.491 274 D N -0.084 120.146 120.400 -0.284 0.000 2.193 274 D HA 0.469 5.112 4.640 0.006 0.000 0.249 274 D C -0.298 175.662 176.300 -0.566 0.000 1.034 274 D CA 0.135 53.755 54.000 -0.634 0.000 0.902 274 D CB 0.532 40.722 40.800 -1.017 0.000 1.182 274 D HN 0.471 nan 8.370 nan 0.000 0.436 275 F N -0.282 119.520 119.950 -0.246 0.000 3.056 275 F HA -0.198 4.333 4.527 0.006 0.000 0.301 275 F C 1.741 177.091 175.800 -0.749 0.000 0.907 275 F CA 0.060 57.667 58.000 -0.655 0.000 1.113 275 F CB -1.874 36.682 39.000 -0.739 0.000 1.123 275 F HN 0.574 nan 8.300 nan 0.000 0.661 276 G N 1.071 109.706 108.800 -0.275 0.000 2.507 276 G HA2 -0.307 3.657 3.960 0.006 0.000 0.221 276 G HA3 -0.307 3.657 3.960 0.006 0.000 0.221 276 G C 1.258 176.080 174.900 -0.131 0.000 1.119 276 G CA 1.020 46.023 45.100 -0.162 0.000 0.751 276 G HN 0.863 nan 8.290 nan 0.000 0.574 277 W N 1.349 122.678 121.300 0.048 0.000 2.699 277 W HA 0.070 4.734 4.660 0.007 0.000 0.249 277 W C 1.742 178.297 176.519 0.060 0.000 1.280 277 W CA 0.862 58.233 57.345 0.044 0.000 1.345 277 W CB -1.037 28.464 29.460 0.068 0.000 1.128 277 W HN 0.364 nan 8.180 nan 0.000 0.642 278 S N 0.828 116.285 115.700 -0.405 0.000 2.593 278 S HA 0.177 4.651 4.470 0.006 0.000 0.217 278 S C 0.549 174.926 174.600 -0.372 0.000 0.966 278 S CA 0.344 58.364 58.200 -0.301 0.000 0.914 278 S CB -0.913 61.923 63.200 -0.605 0.000 0.776 278 S HN 0.138 nan 8.310 nan 0.000 0.523 279 V N -1.160 118.567 119.914 -0.311 0.000 2.864 279 V HA 0.575 4.699 4.120 0.006 0.000 0.314 279 V C -0.411 175.504 176.094 -0.298 0.000 1.073 279 V CA -1.278 60.819 62.300 -0.338 0.000 0.956 279 V CB 1.005 32.706 31.823 -0.203 0.000 1.023 279 V HN 0.340 nan 8.190 nan 0.000 0.435 280 H N 2.007 120.995 119.070 -0.138 0.000 2.815 280 H HA 0.471 5.030 4.556 0.006 0.000 0.350 280 H C 0.782 176.044 175.328 -0.110 0.000 1.080 280 H CA 0.680 56.661 56.048 -0.111 0.000 1.433 280 H CB 1.380 31.079 29.762 -0.105 0.000 1.432 280 H HN 1.117 nan 8.280 nan 0.000 0.592 281 A N 5.016 127.848 122.820 0.019 0.000 2.425 281 A HA 0.239 4.563 4.320 0.006 0.000 0.242 281 A C -1.828 175.702 177.584 -0.090 0.000 1.077 281 A CA -1.133 50.866 52.037 -0.063 0.000 0.781 281 A CB -0.457 18.516 19.000 -0.046 0.000 1.020 281 A HN 0.481 nan 8.150 nan 0.000 0.494 282 P HA 0.045 nan 4.420 nan 0.000 0.267 282 P C 0.935 178.182 177.300 -0.088 0.000 1.200 282 P CA 0.535 63.504 63.100 -0.218 0.000 0.772 282 P CB 0.596 31.958 31.700 -0.564 0.000 0.855 283 S N 0.307 115.988 115.700 -0.032 0.000 2.423 283 S HA -0.141 4.332 4.470 0.006 0.000 0.231 283 S C 1.513 176.127 174.600 0.022 0.000 1.014 283 S CA 1.346 59.543 58.200 -0.005 0.000 0.965 283 S CB -1.057 62.142 63.200 -0.002 0.000 0.785 283 S HN 0.521 nan 8.310 nan 0.000 0.495 284 S N 0.513 116.240 115.700 0.045 0.000 2.528 284 S HA 0.254 4.728 4.470 0.006 0.000 0.219 284 S C 0.798 175.435 174.600 0.062 0.000 0.985 284 S CA -0.482 57.761 58.200 0.071 0.000 0.914 284 S CB -0.215 63.055 63.200 0.116 0.000 0.776 284 S HN 0.223 nan 8.310 nan 0.000 0.526 285 R N 3.419 123.933 120.500 0.024 0.000 2.296 285 R HA 0.215 4.559 4.340 0.006 0.000 0.323 285 R C 0.796 177.102 176.300 0.010 0.000 1.067 285 R CA -0.051 56.054 56.100 0.008 0.000 0.946 285 R CB 0.571 30.838 30.300 -0.055 0.000 0.991 285 R HN 0.618 nan 8.270 nan 0.000 0.448 292 T N 2.397 116.984 114.554 0.056 0.000 2.738 292 T HA 0.271 4.625 4.350 0.006 0.000 0.294 292 T C 1.650 176.394 174.700 0.073 0.000 0.914 292 T CA -0.064 62.071 62.100 0.058 0.000 1.052 292 T CB 1.150 70.044 68.868 0.043 0.000 0.897 292 T HN 0.587 nan 8.240 nan 0.000 0.522 293 L N 3.847 125.068 121.223 -0.003 0.000 1.991 293 L HA -0.194 4.150 4.340 0.006 0.000 0.221 293 L C 1.971 178.801 176.870 -0.067 0.000 1.079 293 L CA 2.039 56.810 54.840 -0.115 0.000 0.778 293 L CB -0.451 41.420 42.059 -0.314 0.000 0.893 293 L HN 0.593 nan 8.230 nan 0.000 0.437 294 D N -1.927 118.469 120.400 -0.007 0.000 2.351 294 D HA -0.189 4.455 4.640 0.006 0.000 0.216 294 D C 1.163 177.487 176.300 0.040 0.000 0.968 294 D CA 1.172 55.183 54.000 0.019 0.000 0.899 294 D CB 0.051 40.865 40.800 0.023 0.000 0.907 294 D HN 0.507 nan 8.370 nan 0.000 0.514 295 Y N 0.032 120.373 120.300 0.068 0.000 2.467 295 Y HA 0.244 4.798 4.550 0.006 0.000 0.250 295 Y C 0.728 176.736 175.900 0.180 0.000 1.155 295 Y CA -0.258 57.930 58.100 0.147 0.000 1.249 295 Y CB 0.419 38.938 38.460 0.098 0.000 1.146 295 Y HN -0.209 nan 8.280 nan 0.000 0.524 296 L N 3.748 125.076 121.223 0.175 0.000 2.418 296 L HA 0.154 4.498 4.340 0.006 0.000 0.274 296 L C -2.170 174.616 176.870 -0.140 0.000 1.135 296 L CA -1.834 53.031 54.840 0.042 0.000 0.870 296 L CB 0.261 42.321 42.059 0.002 0.000 1.154 296 L HN -0.092 nan 8.230 nan 0.000 0.462 297 P HA 0.128 nan 4.420 nan 0.000 0.272 297 P C -2.125 174.694 177.300 -0.802 0.000 1.223 297 P CA -1.435 61.050 63.100 -1.025 0.000 0.784 297 P CB 0.155 31.470 31.700 -0.642 0.000 0.923 298 P HA -0.216 nan 4.420 nan 0.000 0.216 298 P C 1.425 178.450 177.300 -0.459 0.000 1.153 298 P CA 1.618 64.304 63.100 -0.689 0.000 0.858 298 P CB -0.264 30.882 31.700 -0.923 0.000 0.789 299 E N -0.312 119.615 120.200 -0.455 0.000 2.153 299 E HA -0.167 4.187 4.350 0.006 0.000 0.194 299 E C 1.835 178.343 176.600 -0.154 0.000 0.988 299 E CA 1.292 57.538 56.400 -0.257 0.000 0.811 299 E CB -1.181 28.406 29.700 -0.189 0.000 0.746 299 E HN 0.319 nan 8.360 nan 0.000 0.466 300 M N 0.259 119.763 119.600 -0.161 0.000 2.349 300 M HA 0.086 4.569 4.480 0.006 0.000 0.266 300 M C 2.357 178.614 176.300 -0.071 0.000 1.076 300 M CA 0.858 56.102 55.300 -0.093 0.000 1.126 300 M CB -0.058 32.490 32.600 -0.088 0.000 1.392 300 M HN 0.025 nan 8.290 nan 0.000 0.440 301 I N -0.253 120.265 120.570 -0.087 0.000 2.439 301 I HA -0.201 3.973 4.170 0.006 0.000 0.251 301 I C 1.742 177.825 176.117 -0.058 0.000 1.139 301 I CA 1.252 62.530 61.300 -0.038 0.000 1.438 301 I CB -0.198 37.800 38.000 -0.002 0.000 1.085 301 I HN 0.326 nan 8.210 nan 0.000 0.427 302 E N 0.218 120.374 120.200 -0.073 0.000 2.307 302 E HA 0.182 4.536 4.350 0.006 0.000 0.195 302 E C 0.942 177.517 176.600 -0.041 0.000 0.975 302 E CA 0.353 56.722 56.400 -0.051 0.000 0.878 302 E CB 0.505 30.183 29.700 -0.037 0.000 0.845 302 E HN 0.492 nan 8.360 nan 0.000 0.488 303 G N -0.247 108.527 108.800 -0.042 0.000 2.664 303 G HA2 0.238 4.202 3.960 0.006 0.000 0.303 303 G HA3 0.238 4.202 3.960 0.006 0.000 0.303 303 G C -0.594 174.300 174.900 -0.011 0.000 1.243 303 G CA -0.756 44.329 45.100 -0.026 0.000 0.826 303 G HN -0.121 nan 8.290 nan 0.000 0.498 304 R N -0.508 119.995 120.500 0.005 0.000 2.393 304 R HA 0.297 4.640 4.340 0.006 0.000 0.244 304 R C 0.562 176.911 176.300 0.082 0.000 0.920 304 R CA -0.149 55.975 56.100 0.039 0.000 1.076 304 R CB 0.251 30.565 30.300 0.024 0.000 1.119 304 R HN 0.297 nan 8.270 nan 0.000 0.524 305 M N 1.995 121.620 119.600 0.042 0.000 2.249 305 M HA 0.179 4.662 4.480 0.006 0.000 0.351 305 M C -0.199 176.159 176.300 0.096 0.000 1.180 305 M CA 0.186 55.497 55.300 0.018 0.000 1.127 305 M CB 1.156 33.742 32.600 -0.024 0.000 1.546 305 M HN 0.160 nan 8.290 nan 0.000 0.461 306 H N 0.862 119.910 119.070 -0.036 0.000 3.153 306 H HA 0.455 5.015 4.556 0.006 0.000 0.323 306 H C -2.379 172.939 175.328 -0.016 0.000 1.096 306 H CA -0.952 55.079 56.048 -0.028 0.000 1.385 306 H CB 1.042 30.797 29.762 -0.011 0.000 2.027 306 H HN 0.726 nan 8.280 nan 0.000 0.499 307 D N 1.641 122.041 120.400 -0.001 0.000 2.867 307 D HA 0.045 4.689 4.640 0.006 0.000 0.308 307 D C 1.163 177.467 176.300 0.006 0.000 1.202 307 D CA -0.367 53.604 54.000 -0.047 0.000 1.035 307 D CB 0.275 41.032 40.800 -0.072 0.000 1.427 307 D HN 0.471 nan 8.370 nan 0.000 0.570 308 E N 0.080 120.247 120.200 -0.054 0.000 2.401 308 E HA -0.167 4.187 4.350 0.006 0.000 0.199 308 E C 0.753 177.380 176.600 0.045 0.000 1.023 308 E CA 0.787 57.124 56.400 -0.106 0.000 0.859 308 E CB -0.154 29.349 29.700 -0.328 0.000 0.780 308 E HN 0.238 nan 8.360 nan 0.000 0.523 309 K N 0.847 121.281 120.400 0.056 0.000 2.442 309 K HA 0.037 4.361 4.320 0.006 0.000 0.198 309 K C 2.061 178.727 176.600 0.110 0.000 1.042 309 K CA 0.371 56.715 56.287 0.094 0.000 0.958 309 K CB -0.407 32.138 32.500 0.075 0.000 0.766 309 K HN 0.086 nan 8.250 nan 0.000 0.474 310 V N 1.768 121.731 119.914 0.080 0.000 2.392 310 V HA -0.243 3.881 4.120 0.006 0.000 0.249 310 V C 1.535 177.685 176.094 0.092 0.000 1.059 310 V CA 1.845 64.196 62.300 0.085 0.000 1.051 310 V CB -0.336 31.534 31.823 0.077 0.000 0.658 310 V HN 0.249 nan 8.190 nan 0.000 0.455 311 D N -0.265 120.154 120.400 0.031 0.000 2.178 311 D HA -0.115 4.529 4.640 0.006 0.000 0.201 311 D C 2.076 178.431 176.300 0.091 0.000 0.980 311 D CA 0.890 54.906 54.000 0.028 0.000 0.842 311 D CB -0.117 40.740 40.800 0.095 0.000 0.948 311 D HN 0.230 nan 8.370 nan 0.000 0.472 312 L N -0.075 121.224 121.223 0.127 0.000 2.056 312 L HA -0.124 4.219 4.340 0.006 0.000 0.207 312 L C 2.320 179.266 176.870 0.126 0.000 1.078 312 L CA 1.000 55.907 54.840 0.113 0.000 0.749 312 L CB -1.245 40.886 42.059 0.120 0.000 0.901 312 L HN 0.359 nan 8.230 nan 0.000 0.433 313 W N 0.932 122.234 121.300 0.004 0.000 2.342 313 W HA -0.218 4.446 4.660 0.006 0.000 0.297 313 W C 2.343 178.853 176.519 -0.016 0.000 1.213 313 W CA 1.661 58.999 57.345 -0.012 0.000 1.251 313 W CB -0.078 29.370 29.460 -0.020 0.000 1.136 313 W HN 0.140 nan 8.180 nan 0.000 0.526 314 S N 1.068 116.886 115.700 0.196 0.000 2.368 314 S HA -0.192 4.282 4.470 0.006 0.000 0.224 314 S C 1.703 176.326 174.600 0.038 0.000 1.029 314 S CA 1.292 59.595 58.200 0.172 0.000 0.988 314 S CB -0.706 62.620 63.200 0.211 0.000 0.838 314 S HN 0.117 nan 8.310 nan 0.000 0.462 315 L N 1.787 123.018 121.223 0.013 0.000 2.042 315 L HA -0.054 4.290 4.340 0.006 0.000 0.210 315 L C 2.369 179.187 176.870 -0.087 0.000 1.076 315 L CA 1.856 56.692 54.840 -0.006 0.000 0.749 315 L CB -1.413 40.656 42.059 0.018 0.000 0.893 315 L HN 0.377 nan 8.230 nan 0.000 0.432 316 G N -1.961 106.725 108.800 -0.189 0.000 2.394 316 G HA2 -0.136 3.828 3.960 0.006 0.000 0.215 316 G HA3 -0.136 3.828 3.960 0.006 0.000 0.215 316 G C 1.598 176.248 174.900 -0.417 0.000 1.165 316 G CA 0.819 45.739 45.100 -0.300 0.000 0.784 316 G HN 0.284 nan 8.290 nan 0.000 0.535 317 V N 0.940 120.520 119.914 -0.557 0.000 2.343 317 V HA -0.103 4.020 4.120 0.006 0.000 0.247 317 V C 2.656 178.512 176.094 -0.398 0.000 1.051 317 V CA 1.290 63.198 62.300 -0.653 0.000 1.036 317 V CB -0.401 30.884 31.823 -0.897 0.000 0.654 317 V HN 0.315 nan 8.190 nan 0.000 0.451 318 L N -0.438 120.647 121.223 -0.229 0.000 2.027 318 L HA -0.218 4.126 4.340 0.006 0.000 0.206 318 L C 2.625 179.271 176.870 -0.373 0.000 1.074 318 L CA 2.429 57.127 54.840 -0.237 0.000 0.745 318 L CB -0.648 41.315 42.059 -0.160 0.000 0.898 318 L HN 0.560 nan 8.230 nan 0.000 0.433 319 C N -0.608 118.607 119.300 -0.142 0.000 2.413 319 C HA -0.271 4.193 4.460 0.006 0.000 0.276 319 C C 2.782 177.812 174.990 0.066 0.000 1.248 319 C CA 1.124 60.178 59.018 0.061 0.000 1.742 319 C CB -1.071 26.702 27.740 0.054 0.000 2.017 319 C HN 0.656 nan 8.230 nan 0.000 0.481 320 Y N 1.354 121.556 120.300 -0.164 0.000 2.145 320 Y HA -0.125 4.429 4.550 0.006 0.000 0.286 320 Y C 2.462 178.301 175.900 -0.101 0.000 1.145 320 Y CA 2.409 60.412 58.100 -0.162 0.000 1.148 320 Y CB -0.642 37.596 38.460 -0.370 0.000 0.981 320 Y HN 0.471 nan 8.280 nan 0.000 0.507 321 E N -0.759 119.490 120.200 0.082 0.000 2.110 321 E HA -0.193 4.161 4.350 0.006 0.000 0.193 321 E C 1.967 178.632 176.600 0.109 0.000 0.988 321 E CA 1.227 57.667 56.400 0.066 0.000 0.804 321 E CB -0.279 29.438 29.700 0.028 0.000 0.745 321 E HN 0.414 nan 8.360 nan 0.000 0.458 322 F N 0.860 120.881 119.950 0.119 0.000 2.069 322 F HA -0.184 4.347 4.527 0.006 0.000 0.298 322 F C 2.208 178.057 175.800 0.081 0.000 1.113 322 F CA 1.038 59.143 58.000 0.175 0.000 1.214 322 F CB -0.847 38.404 39.000 0.418 0.000 0.978 322 F HN 0.081 nan 8.300 nan 0.000 0.474 323 L N -1.233 120.160 121.223 0.283 0.000 2.217 323 L HA -0.124 4.219 4.340 0.006 0.000 0.211 323 L C 1.987 178.960 176.870 0.172 0.000 1.107 323 L CA 0.549 55.514 54.840 0.208 0.000 0.783 323 L CB -0.446 41.696 42.059 0.138 0.000 0.919 323 L HN -0.034 nan 8.230 nan 0.000 0.442 324 V N -1.545 118.368 119.914 -0.002 0.000 3.212 324 V HA 0.312 4.435 4.120 0.006 0.000 0.244 324 V C 1.635 177.760 176.094 0.051 0.000 1.151 324 V CA 0.975 63.289 62.300 0.023 0.000 1.119 324 V CB 0.557 32.157 31.823 -0.372 0.000 0.838 324 V HN 0.561 nan 8.190 nan 0.000 0.470 325 G N 1.282 110.080 108.800 -0.003 0.000 2.259 325 G HA2 -0.198 3.765 3.960 0.006 0.000 0.217 325 G HA3 -0.198 3.765 3.960 0.006 0.000 0.217 325 G C 0.258 175.156 174.900 -0.004 0.000 1.001 325 G CA 0.201 45.278 45.100 -0.039 0.000 0.627 325 G HN 0.664 nan 8.290 nan 0.000 0.501 326 K N 0.374 120.804 120.400 0.051 0.000 2.477 326 K HA 0.686 5.009 4.320 0.006 0.000 0.255 326 K C -3.354 173.311 176.600 0.108 0.000 0.952 326 K CA -2.203 54.124 56.287 0.067 0.000 0.826 326 K CB 3.411 35.943 32.500 0.053 0.000 1.331 326 K HN 0.054 nan 8.250 nan 0.000 0.437 327 P HA 0.112 nan 4.420 nan 0.000 0.272 327 P C -2.141 174.903 177.300 -0.427 0.000 1.223 327 P CA -1.275 61.724 63.100 -0.169 0.000 0.784 327 P CB 0.309 31.882 31.700 -0.211 0.000 0.923 328 P HA -0.116 nan 4.420 nan 0.000 0.217 328 P C 0.639 177.247 177.300 -1.152 0.000 1.148 328 P CA 1.684 63.693 63.100 -1.818 0.000 0.828 328 P CB -0.281 29.779 31.700 -2.734 0.000 0.783 329 F N -1.354 118.348 119.950 -0.414 0.000 2.664 329 F HA 0.230 4.761 4.527 0.006 0.000 0.303 329 F C 1.109 176.809 175.800 -0.167 0.000 1.092 329 F CA -0.864 56.997 58.000 -0.233 0.000 1.305 329 F CB -0.658 38.232 39.000 -0.183 0.000 1.054 329 F HN -0.139 nan 8.300 nan 0.000 0.565 330 E N 1.515 121.673 120.200 -0.071 0.000 2.442 330 E HA 0.381 4.735 4.350 0.006 0.000 0.262 330 E C -0.155 176.428 176.600 -0.028 0.000 1.004 330 E CA 0.150 56.519 56.400 -0.052 0.000 0.928 330 E CB 0.650 30.323 29.700 -0.046 0.000 0.937 330 E HN 0.291 nan 8.360 nan 0.000 0.446 331 A N 3.627 126.427 122.820 -0.033 0.000 2.581 331 A HA 0.265 4.589 4.320 0.006 0.000 0.290 331 A C -0.070 177.511 177.584 -0.005 0.000 1.119 331 A CA -0.728 51.304 52.037 -0.008 0.000 0.670 331 A CB 0.958 19.965 19.000 0.011 0.000 1.280 331 A HN 0.680 nan 8.150 nan 0.000 0.425 332 N N 0.355 119.066 118.700 0.020 0.000 2.512 332 N HA 0.018 4.761 4.740 0.006 0.000 0.183 332 N C 0.379 175.927 175.510 0.062 0.000 1.073 332 N CA 1.617 54.689 53.050 0.036 0.000 0.911 332 N CB 0.007 38.517 38.487 0.038 0.000 0.964 332 N HN 0.896 nan 8.380 nan 0.000 0.447 333 T N -4.228 110.367 114.554 0.068 0.000 2.903 333 T HA 0.344 4.698 4.350 0.006 0.000 0.299 333 T C 0.780 175.561 174.700 0.136 0.000 1.093 333 T CA -0.776 61.407 62.100 0.138 0.000 1.002 333 T CB 1.000 69.947 68.868 0.131 0.000 1.127 333 T HN -0.053 nan 8.240 nan 0.000 0.488 334 Y N 0.241 120.565 120.300 0.041 0.000 2.128 334 Y HA -0.189 4.365 4.550 0.006 0.000 0.284 334 Y C 3.446 179.419 175.900 0.121 0.000 1.154 334 Y CA 1.989 60.108 58.100 0.031 0.000 1.149 334 Y CB -0.352 38.172 38.460 0.105 0.000 0.976 334 Y HN 0.686 nan 8.280 nan 0.000 0.505 335 Q N 0.630 120.637 119.800 0.345 0.000 2.077 335 Q HA -0.284 4.060 4.340 0.006 0.000 0.206 335 Q C 2.128 178.251 176.000 0.205 0.000 0.989 335 Q CA 2.098 58.077 55.803 0.293 0.000 0.853 335 Q CB -0.490 28.353 28.738 0.174 0.000 0.907 335 Q HN 0.729 nan 8.270 nan 0.000 0.418 336 E N -1.410 118.868 120.200 0.130 0.000 2.106 336 E HA -0.155 4.199 4.350 0.006 0.000 0.192 336 E C 2.048 178.690 176.600 0.070 0.000 0.984 336 E CA 1.626 58.079 56.400 0.089 0.000 0.806 336 E CB -0.154 29.586 29.700 0.066 0.000 0.750 336 E HN 0.637 nan 8.360 nan 0.000 0.458 337 T N 0.163 114.729 114.554 0.019 0.000 2.708 337 T HA -0.162 4.191 4.350 0.006 0.000 0.266 337 T C 1.417 176.079 174.700 -0.064 0.000 1.037 337 T CA 1.351 63.423 62.100 -0.048 0.000 1.146 337 T CB -0.467 68.291 68.868 -0.183 0.000 0.865 337 T HN 0.254 nan 8.240 nan 0.000 0.435 338 Y N 2.031 122.326 120.300 -0.008 0.000 2.081 338 Y HA -0.153 4.401 4.550 0.006 0.000 0.280 338 Y C 2.949 178.820 175.900 -0.048 0.000 1.163 338 Y CA 1.495 59.578 58.100 -0.029 0.000 1.135 338 Y CB -1.075 37.389 38.460 0.008 0.000 0.970 338 Y HN 0.237 nan 8.280 nan 0.000 0.498 339 K N 0.801 121.295 120.400 0.156 0.000 2.032 339 K HA -0.200 4.123 4.320 0.006 0.000 0.209 339 K C 2.079 178.701 176.600 0.036 0.000 1.048 339 K CA 2.111 58.446 56.287 0.079 0.000 0.927 339 K CB -0.969 31.576 32.500 0.074 0.000 0.712 339 K HN 0.476 nan 8.250 nan 0.000 0.441 340 R N -0.535 119.986 120.500 0.035 0.000 2.115 340 R HA 0.210 4.554 4.340 0.006 0.000 0.226 340 R C 2.479 178.677 176.300 -0.171 0.000 1.100 340 R CA 1.160 57.295 56.100 0.057 0.000 0.980 340 R CB -0.382 30.035 30.300 0.197 0.000 0.875 340 R HN 0.463 nan 8.270 nan 0.000 0.445 341 I N -0.088 120.230 120.570 -0.420 0.000 2.202 341 I HA -0.273 3.901 4.170 0.006 0.000 0.242 341 I C 2.455 178.387 176.117 -0.309 0.000 1.091 341 I CA 1.151 61.997 61.300 -0.757 0.000 1.368 341 I CB -0.263 37.438 38.000 -0.498 0.000 1.058 341 I HN 0.109 nan 8.210 nan 0.000 0.410 342 S N 0.785 116.412 115.700 -0.123 0.000 2.383 342 S HA -0.106 4.368 4.470 0.006 0.000 0.227 342 S C 1.845 176.491 174.600 0.077 0.000 1.026 342 S CA 1.002 59.206 58.200 0.008 0.000 0.981 342 S CB -0.088 63.126 63.200 0.023 0.000 0.818 342 S HN 0.350 nan 8.310 nan 0.000 0.472 343 R N 1.002 121.521 120.500 0.030 0.000 2.335 343 R HA 0.216 4.559 4.340 0.006 0.000 0.223 343 R C 0.400 176.774 176.300 0.123 0.000 0.940 343 R CA 0.110 56.234 56.100 0.041 0.000 1.086 343 R CB -0.917 29.399 30.300 0.026 0.000 1.073 343 R HN 0.244 nan 8.270 nan 0.000 0.504 344 V N 1.938 121.954 119.914 0.170 0.000 5.726 344 V HA -0.248 3.875 4.120 0.006 0.000 0.260 344 V C 0.251 176.636 176.094 0.485 0.000 0.657 344 V CA 1.776 64.301 62.300 0.375 0.000 0.584 344 V CB -1.824 30.270 31.823 0.452 0.000 0.241 344 V HN 0.590 nan 8.190 nan 0.000 0.652 345 E N 2.156 122.632 120.200 0.461 0.000 2.063 345 E HA 0.631 4.985 4.350 0.006 0.000 0.265 345 E C -0.366 176.471 176.600 0.395 0.000 0.919 345 E CA -0.739 55.846 56.400 0.309 0.000 0.756 345 E CB 0.868 30.664 29.700 0.161 0.000 1.120 345 E HN 0.602 nan 8.360 nan 0.000 0.414 346 F N 0.547 120.473 119.950 -0.041 0.000 2.685 346 F HA 0.674 5.205 4.527 0.006 0.000 0.315 346 F C -1.156 174.455 175.800 -0.316 0.000 1.126 346 F CA -0.950 56.878 58.000 -0.286 0.000 0.950 346 F CB 1.297 39.857 39.000 -0.733 0.000 1.360 346 F HN 0.099 nan 8.300 nan 0.000 0.469 347 T N -1.150 113.210 114.554 -0.322 0.000 2.900 347 T HA 0.716 5.069 4.350 0.006 0.000 0.295 347 T C -1.272 173.297 174.700 -0.219 0.000 1.044 347 T CA -0.604 61.295 62.100 -0.336 0.000 0.995 347 T CB 1.444 70.230 68.868 -0.136 0.000 1.072 347 T HN 0.525 nan 8.240 nan 0.000 0.473 348 F N 1.926 121.857 119.950 -0.031 0.000 2.385 348 F HA 0.532 5.063 4.527 0.006 0.000 0.336 348 F C -1.856 173.842 175.800 -0.170 0.000 1.100 348 F CA -2.098 55.873 58.000 -0.049 0.000 1.116 348 F CB 0.586 39.516 39.000 -0.118 0.000 1.166 348 F HN 0.395 nan 8.300 nan 0.000 0.511 349 P HA 0.062 nan 4.420 nan 0.000 0.272 349 P C 0.208 177.322 177.300 -0.309 0.000 1.223 349 P CA -0.153 62.781 63.100 -0.277 0.000 0.784 349 P CB 0.692 32.041 31.700 -0.586 0.000 0.923 350 D N 0.959 121.279 120.400 -0.134 0.000 2.190 350 D HA -0.181 4.462 4.640 0.006 0.000 0.200 350 D C 1.547 177.810 176.300 -0.062 0.000 0.992 350 D CA 1.459 55.423 54.000 -0.061 0.000 0.854 350 D CB -0.467 40.347 40.800 0.023 0.000 0.936 350 D HN 0.561 nan 8.370 nan 0.000 0.462 351 F N 0.333 120.283 119.950 0.001 0.000 2.502 351 F HA 0.063 4.594 4.527 0.006 0.000 0.298 351 F C 0.829 176.619 175.800 -0.017 0.000 1.111 351 F CA -0.174 57.822 58.000 -0.006 0.000 1.445 351 F CB -0.621 38.377 39.000 -0.004 0.000 1.081 351 F HN -0.340 nan 8.300 nan 0.000 0.558 352 V N 3.079 122.771 119.914 -0.370 0.000 2.521 352 V HA 0.117 4.241 4.120 0.006 0.000 0.286 352 V C 0.925 176.902 176.094 -0.195 0.000 1.034 352 V CA -0.165 61.984 62.300 -0.252 0.000 1.045 352 V CB 0.430 32.025 31.823 -0.380 0.000 0.974 352 V HN 0.509 nan 8.190 nan 0.000 0.480 353 T N 1.871 116.363 114.554 -0.103 0.000 2.788 353 T HA 0.224 4.578 4.350 0.006 0.000 0.280 353 T C 0.983 175.566 174.700 -0.196 0.000 0.984 353 T CA -0.536 61.521 62.100 -0.072 0.000 0.972 353 T CB 1.016 69.934 68.868 0.084 0.000 1.039 353 T HN 0.574 nan 8.240 nan 0.000 0.530 354 E N 0.956 121.084 120.200 -0.120 0.000 2.150 354 E HA 0.004 4.358 4.350 0.006 0.000 0.193 354 E C 2.316 178.829 176.600 -0.145 0.000 0.985 354 E CA 1.423 57.732 56.400 -0.150 0.000 0.814 354 E CB -1.080 28.578 29.700 -0.071 0.000 0.752 354 E HN 0.905 nan 8.360 nan 0.000 0.466 355 G N 1.125 109.899 108.800 -0.043 0.000 2.418 355 G HA2 -0.200 3.764 3.960 0.006 0.000 0.217 355 G HA3 -0.200 3.764 3.960 0.006 0.000 0.217 355 G C 1.729 176.348 174.900 -0.469 0.000 1.158 355 G CA 1.193 46.321 45.100 0.047 0.000 0.771 355 G HN 0.397 nan 8.290 nan 0.000 0.545 356 A N 0.716 122.918 122.820 -1.031 0.000 1.898 356 A HA 0.070 4.394 4.320 0.006 0.000 0.216 356 A C 2.421 179.563 177.584 -0.737 0.000 1.181 356 A CA 1.492 52.706 52.037 -1.370 0.000 0.620 356 A CB -0.360 17.939 19.000 -1.170 0.000 0.819 356 A HN 0.332 nan 8.150 nan 0.000 0.442 357 R N -0.328 119.757 120.500 -0.690 0.000 2.091 357 R HA -0.152 4.192 4.340 0.006 0.000 0.238 357 R C 2.042 178.144 176.300 -0.330 0.000 1.136 357 R CA 1.549 57.145 56.100 -0.841 0.000 0.959 357 R CB -0.388 29.291 30.300 -1.036 0.000 0.856 357 R HN 0.687 nan 8.270 nan 0.000 0.437 358 D N 0.648 120.910 120.400 -0.230 0.000 2.117 358 D HA -0.167 4.477 4.640 0.006 0.000 0.197 358 D C 1.876 178.159 176.300 -0.028 0.000 0.987 358 D CA 0.884 54.864 54.000 -0.034 0.000 0.829 358 D CB 0.151 41.007 40.800 0.094 0.000 0.961 358 D HN 0.163 nan 8.370 nan 0.000 0.460 359 L N 0.746 121.814 121.223 -0.259 0.000 2.017 359 L HA -0.156 4.188 4.340 0.006 0.000 0.208 359 L C 2.624 179.380 176.870 -0.190 0.000 1.073 359 L CA 0.940 55.519 54.840 -0.435 0.000 0.745 359 L CB -0.328 41.312 42.059 -0.698 0.000 0.894 359 L HN 0.081 nan 8.230 nan 0.000 0.432 360 I N -0.785 119.696 120.570 -0.149 0.000 2.179 360 I HA -0.302 3.872 4.170 0.006 0.000 0.242 360 I C 2.600 178.759 176.117 0.070 0.000 1.088 360 I CA 1.219 62.505 61.300 -0.025 0.000 1.357 360 I CB -0.237 37.849 38.000 0.144 0.000 1.051 360 I HN 0.188 nan 8.210 nan 0.000 0.409 361 S N 0.353 116.173 115.700 0.200 0.000 2.370 361 S HA -0.167 4.307 4.470 0.006 0.000 0.226 361 S C 2.048 176.730 174.600 0.137 0.000 1.033 361 S CA 1.276 59.619 58.200 0.239 0.000 1.011 361 S CB -0.256 63.080 63.200 0.226 0.000 0.852 361 S HN 0.365 nan 8.310 nan 0.000 0.457 362 R N 0.113 120.666 120.500 0.088 0.000 2.115 362 R HA 0.015 4.359 4.340 0.006 0.000 0.230 362 R C 1.813 178.156 176.300 0.072 0.000 1.111 362 R CA 0.799 56.951 56.100 0.087 0.000 0.976 362 R CB -0.276 30.080 30.300 0.093 0.000 0.870 362 R HN 0.251 nan 8.270 nan 0.000 0.445 363 L N 0.332 121.566 121.223 0.019 0.000 2.095 363 L HA -0.005 4.338 4.340 0.006 0.000 0.204 363 L C 1.244 178.096 176.870 -0.029 0.000 1.080 363 L CA 1.426 56.259 54.840 -0.013 0.000 0.759 363 L CB -0.284 41.721 42.059 -0.091 0.000 0.914 363 L HN 0.114 nan 8.230 nan 0.000 0.439 364 L N 0.989 122.144 121.223 -0.113 0.000 2.727 364 L HA 0.094 4.438 4.340 0.006 0.000 0.237 364 L C 0.027 177.025 176.870 0.213 0.000 1.370 364 L CA -0.189 54.501 54.840 -0.250 0.000 1.248 364 L CB -0.513 41.228 42.059 -0.529 0.000 1.556 364 L HN -0.019 nan 8.230 nan 0.000 0.420 365 K N 0.052 120.647 120.400 0.325 0.000 2.227 365 K HA 0.105 4.429 4.320 0.006 0.000 0.280 365 K C 1.033 177.874 176.600 0.401 0.000 1.041 365 K CA -0.371 56.116 56.287 0.334 0.000 0.905 365 K CB 1.267 33.899 32.500 0.220 0.000 1.068 365 K HN 0.174 nan 8.250 nan 0.000 0.470 366 H N 2.020 121.243 119.070 0.254 0.000 2.353 366 H HA -0.162 4.397 4.556 0.006 0.000 0.298 366 H C -0.014 175.340 175.328 0.044 0.000 1.103 366 H CA 1.379 57.492 56.048 0.107 0.000 1.293 366 H CB 0.534 30.334 29.762 0.063 0.000 1.372 366 H HN 0.439 nan 8.280 nan 0.000 0.501 367 N N 1.202 120.028 118.700 0.210 0.000 2.402 367 N HA 0.029 4.773 4.740 0.006 0.000 0.252 367 N C -1.945 173.614 175.510 0.082 0.000 1.118 367 N CA -1.867 51.257 53.050 0.124 0.000 0.945 367 N CB 1.272 39.837 38.487 0.130 0.000 1.147 367 N HN 0.055 nan 8.380 nan 0.000 0.495 368 P HA -0.101 nan 4.420 nan 0.000 0.217 368 P C 0.850 178.188 177.300 0.064 0.000 1.148 368 P CA 1.186 64.312 63.100 0.043 0.000 0.828 368 P CB 0.335 32.035 31.700 0.000 0.000 0.783 369 S N -0.815 114.917 115.700 0.055 0.000 2.428 369 S HA -0.126 4.348 4.470 0.006 0.000 0.230 369 S C 1.659 176.299 174.600 0.067 0.000 1.014 369 S CA 0.959 59.191 58.200 0.054 0.000 0.957 369 S CB -0.629 62.597 63.200 0.043 0.000 0.784 369 S HN 0.385 nan 8.310 nan 0.000 0.499 370 Q N 0.325 120.174 119.800 0.082 0.000 2.444 370 Q HA 0.135 4.479 4.340 0.006 0.000 0.206 370 Q C 0.158 176.218 176.000 0.100 0.000 0.948 370 Q CA 0.204 56.060 55.803 0.089 0.000 0.946 370 Q CB 0.216 29.013 28.738 0.098 0.000 1.027 370 Q HN 0.390 nan 8.270 nan 0.000 0.513 371 R N 1.564 122.128 120.500 0.106 0.000 2.441 371 R HA 0.207 4.551 4.340 0.006 0.000 0.284 371 R C -2.353 174.004 176.300 0.096 0.000 1.070 371 R CA -1.845 54.323 56.100 0.112 0.000 1.047 371 R CB 0.065 30.445 30.300 0.133 0.000 1.016 371 R HN -0.058 nan 8.270 nan 0.000 0.477 372 P HA -0.042 nan 4.420 nan 0.000 0.271 372 P C -0.304 177.046 177.300 0.083 0.000 1.233 372 P CA 0.226 63.379 63.100 0.088 0.000 0.789 372 P CB 0.568 32.323 31.700 0.093 0.000 0.951 373 M N 0.895 120.542 119.600 0.078 0.000 2.227 373 M HA 0.153 4.636 4.480 0.006 0.000 0.316 373 M C 1.645 177.983 176.300 0.063 0.000 1.144 373 M CA -0.300 55.044 55.300 0.073 0.000 1.121 373 M CB 0.265 32.905 32.600 0.067 0.000 1.440 373 M HN 0.264 nan 8.290 nan 0.000 0.473 374 L N 1.073 122.321 121.223 0.042 0.000 2.083 374 L HA -0.257 4.087 4.340 0.006 0.000 0.209 374 L C 3.164 180.059 176.870 0.043 0.000 1.083 374 L CA 1.772 56.623 54.840 0.019 0.000 0.752 374 L CB -0.969 41.063 42.059 -0.046 0.000 0.899 374 L HN 0.929 nan 8.230 nan 0.000 0.433 375 R N 0.553 121.082 120.500 0.047 0.000 2.105 375 R HA -0.196 4.147 4.340 0.006 0.000 0.239 375 R C 1.918 178.261 176.300 0.071 0.000 1.135 375 R CA 1.892 58.026 56.100 0.055 0.000 0.967 375 R CB -1.347 28.983 30.300 0.051 0.000 0.861 375 R HN 0.529 nan 8.270 nan 0.000 0.442 376 E N 0.099 120.346 120.200 0.078 0.000 2.106 376 E HA -0.087 4.267 4.350 0.006 0.000 0.192 376 E C 2.148 178.832 176.600 0.140 0.000 0.984 376 E CA 1.209 57.669 56.400 0.100 0.000 0.806 376 E CB -0.094 29.666 29.700 0.100 0.000 0.750 376 E HN 0.357 nan 8.360 nan 0.000 0.458 377 V N 1.450 121.437 119.914 0.121 0.000 2.261 377 V HA -0.255 3.869 4.120 0.006 0.000 0.246 377 V C 2.291 178.476 176.094 0.151 0.000 1.047 377 V CA 1.502 63.883 62.300 0.135 0.000 1.015 377 V CB -0.447 31.430 31.823 0.089 0.000 0.642 377 V HN 0.277 nan 8.190 nan 0.000 0.446 378 L N -0.319 120.970 121.223 0.110 0.000 2.187 378 L HA -0.203 4.141 4.340 0.006 0.000 0.213 378 L C 2.159 179.091 176.870 0.103 0.000 1.100 378 L CA 1.571 56.469 54.840 0.098 0.000 0.765 378 L CB -0.429 41.673 42.059 0.072 0.000 0.904 378 L HN 0.434 nan 8.230 nan 0.000 0.437 379 E N -2.352 117.917 120.200 0.115 0.000 2.498 379 E HA 0.017 4.370 4.350 0.006 0.000 0.203 379 E C 0.388 177.062 176.600 0.123 0.000 1.013 379 E CA -0.248 56.210 56.400 0.096 0.000 0.927 379 E CB 0.273 30.013 29.700 0.067 0.000 1.012 379 E HN 0.302 nan 8.360 nan 0.000 0.482 380 H N 1.492 120.614 119.070 0.087 0.000 2.928 380 H HA -0.003 4.557 4.556 0.006 0.000 0.338 380 H C -1.781 173.620 175.328 0.122 0.000 1.047 380 H CA -1.257 54.858 56.048 0.112 0.000 1.435 380 H CB 1.259 31.111 29.762 0.150 0.000 1.428 380 H HN -0.108 nan 8.280 nan 0.000 0.590 381 P HA -0.195 nan 4.420 nan 0.000 0.216 381 P C 1.427 178.848 177.300 0.201 0.000 1.154 381 P CA 1.573 64.671 63.100 -0.005 0.000 0.865 381 P CB -0.220 31.407 31.700 -0.122 0.000 0.789 382 W N -0.108 121.357 121.300 0.276 0.000 2.388 382 W HA -0.129 4.535 4.660 0.006 0.000 0.294 382 W C 1.820 178.428 176.519 0.148 0.000 1.212 382 W CA 1.075 58.551 57.345 0.218 0.000 1.271 382 W CB -0.523 29.081 29.460 0.241 0.000 1.126 382 W HN -0.228 nan 8.180 nan 0.000 0.535 383 I N 0.117 120.874 120.570 0.312 0.000 2.202 383 I HA -0.265 3.909 4.170 0.006 0.000 0.242 383 I C 2.257 178.333 176.117 -0.067 0.000 1.091 383 I CA 1.857 63.184 61.300 0.045 0.000 1.368 383 I CB -1.743 36.370 38.000 0.189 0.000 1.058 383 I HN -0.070 nan 8.210 nan 0.000 0.410 384 T N 1.184 115.746 114.554 0.014 0.000 2.833 384 T HA -0.104 4.250 4.350 0.006 0.000 0.269 384 T C 1.837 176.493 174.700 -0.074 0.000 1.054 384 T CA 1.517 63.605 62.100 -0.020 0.000 1.135 384 T CB -0.134 68.740 68.868 0.010 0.000 0.869 384 T HN 0.459 nan 8.240 nan 0.000 0.466 385 A N 0.978 123.735 122.820 -0.104 0.000 2.072 385 A HA 0.084 4.407 4.320 0.006 0.000 0.216 385 A C 2.105 179.563 177.584 -0.211 0.000 1.156 385 A CA 0.761 52.721 52.037 -0.128 0.000 0.701 385 A CB -0.022 18.923 19.000 -0.092 0.000 0.816 385 A HN 0.381 nan 8.150 nan 0.000 0.458 386 N N -1.094 117.402 118.700 -0.339 0.000 2.317 386 N HA 0.051 4.795 4.740 0.006 0.000 0.199 386 N C 0.377 175.692 175.510 -0.325 0.000 1.145 386 N CA 0.282 53.087 53.050 -0.408 0.000 0.882 386 N CB 0.422 38.458 38.487 -0.751 0.000 1.113 386 N HN 0.293 nan 8.380 nan 0.000 0.486 387 S N 0.347 115.884 115.700 -0.272 0.000 2.564 387 S HA 0.169 4.642 4.470 0.006 0.000 0.278 387 S C 1.138 175.650 174.600 -0.148 0.000 1.333 387 S CA -0.320 57.761 58.200 -0.198 0.000 1.048 387 S CB 0.817 63.938 63.200 -0.132 0.000 0.900 387 S HN 0.128 nan 8.310 nan 0.000 0.505 388 S N 3.643 119.258 115.700 -0.142 0.000 2.561 388 S HA 0.136 4.610 4.470 0.006 0.000 0.225 388 S C 0.361 174.914 174.600 -0.078 0.000 0.977 388 S CA 0.513 58.646 58.200 -0.111 0.000 0.926 388 S CB -0.102 63.025 63.200 -0.122 0.000 0.769 388 S HN 0.661 nan 8.310 nan 0.000 0.533 389 K N 0.000 120.360 120.400 -0.067 0.000 2.780 389 K HA 0.000 4.324 4.320 0.006 0.000 0.191 389 K CA 0.000 56.264 56.287 -0.038 0.000 0.838 389 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 389 K HN 0.000 nan 8.250 nan 0.000 0.543