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 3m6f_1_A DATA FIRST_RESID 128 DATA SEQUENCE MNVDLVFLFD GSMSLQPDEF QKILDFMKDV MKKLSNTSYQ FAAVQFSTSY DATA SEQUENCE KTEFDFSDYV KRKDPDALLK HVKHMLLLTN TFGAINYVAT EVFREELGAR DATA SEQUENCE PDATKVLIII TDGEATDSGN IDAAKDIIRY IIGIGKHFQT KESQETLHKF DATA SEQUENCE ASKPASEFVK ILDTFEKLKD LFTELQKKIY 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 128 M HA 0.000 nan 4.480 nan 0.000 0.227 128 M C 0.000 176.229 176.300 -0.118 0.000 1.140 128 M CA 0.000 55.301 55.300 0.002 0.000 0.988 128 M CB 0.000 nan 32.600 nan 0.000 1.302 129 N N 1.254 119.873 118.700 -0.136 0.000 2.466 129 N HA 0.570 5.323 4.740 0.022 0.000 0.263 129 N C -1.408 173.914 175.510 -0.313 0.000 1.178 129 N CA 0.266 53.201 53.050 -0.191 0.000 0.983 129 N CB 0.417 38.828 38.487 -0.126 0.000 1.331 129 N HN 0.617 nan 8.380 nan 0.000 0.500 130 V N 2.282 121.867 119.914 -0.548 0.000 2.448 130 V HA 0.279 4.413 4.120 0.022 0.000 0.295 130 V C -0.523 175.246 176.094 -0.542 0.000 1.025 130 V CA -0.932 60.981 62.300 -0.645 0.000 0.859 130 V CB 1.868 32.993 31.823 -1.163 0.000 0.988 130 V HN 0.396 nan 8.190 nan 0.000 0.431 131 D N 4.585 124.788 120.400 -0.328 0.000 2.396 131 D HA 0.432 5.085 4.640 0.022 0.000 0.225 131 D C -0.482 175.869 176.300 0.085 0.000 1.121 131 D CA 0.119 53.973 54.000 -0.244 0.000 0.853 131 D CB 1.739 42.313 40.800 -0.377 0.000 1.043 131 D HN 0.408 nan 8.370 nan 0.000 0.500 132 L N 2.597 123.833 121.223 0.022 0.000 2.322 132 L HA 0.523 4.876 4.340 0.022 0.000 0.281 132 L C -1.173 175.706 176.870 0.015 0.000 1.014 132 L CA -0.691 54.164 54.840 0.024 0.000 0.815 132 L CB 1.455 43.450 42.059 -0.107 0.000 1.247 132 L HN -0.003 nan 8.230 nan 0.000 0.421 133 V N 4.867 124.769 119.914 -0.020 0.000 2.459 133 V HA 0.401 4.534 4.120 0.022 0.000 0.295 133 V C -0.509 175.500 176.094 -0.143 0.000 1.029 133 V CA -0.396 61.812 62.300 -0.154 0.000 0.874 133 V CB 1.500 33.190 31.823 -0.222 0.000 0.985 133 V HN 0.476 nan 8.190 nan 0.000 0.438 134 F N 5.113 125.130 119.950 0.113 0.000 2.411 134 F HA 0.555 5.094 4.527 0.020 0.000 0.350 134 F C -0.055 175.877 175.800 0.219 0.000 1.114 134 F CA -0.579 57.536 58.000 0.192 0.000 1.135 134 F CB 1.319 40.429 39.000 0.184 0.000 1.120 134 F HN 0.276 nan 8.300 nan 0.000 0.495 135 L N 7.109 128.579 121.223 0.411 0.000 2.324 135 L HA 0.535 4.889 4.340 0.022 0.000 0.274 135 L C -1.152 176.023 176.870 0.508 0.000 1.012 135 L CA -0.737 54.297 54.840 0.324 0.000 0.859 135 L CB -0.000 42.117 42.059 0.097 0.000 1.224 135 L HN 0.385 nan 8.230 nan 0.000 0.429 136 F N 1.256 121.428 119.950 0.369 0.000 2.495 136 F HA 0.602 5.141 4.527 0.020 0.000 0.327 136 F C -0.032 175.843 175.800 0.126 0.000 1.103 136 F CA -1.290 56.878 58.000 0.280 0.000 0.949 136 F CB 0.668 39.720 39.000 0.087 0.000 1.142 136 F HN 0.377 nan 8.300 nan 0.000 0.457 137 D N 1.948 122.381 120.400 0.054 0.000 2.371 137 D HA 0.277 4.930 4.640 0.022 0.000 0.256 137 D C 0.555 176.798 176.300 -0.095 0.000 1.193 137 D CA 0.239 53.931 54.000 -0.514 0.000 0.881 137 D CB 1.522 42.245 40.800 -0.127 0.000 1.143 137 D HN 0.929 nan 8.370 nan 0.000 0.473 138 G N 2.212 110.883 108.800 -0.216 0.000 4.144 138 G HA2 0.143 4.116 3.960 0.022 0.000 0.297 138 G HA3 0.143 4.116 3.960 0.022 0.000 0.297 138 G C 0.526 175.498 174.900 0.120 0.000 1.090 138 G CA -0.038 45.121 45.100 0.098 0.000 0.870 138 G HN 0.490 nan 8.290 nan 0.000 0.532 139 S N -0.119 115.598 115.700 0.028 0.000 2.617 139 S HA 0.255 4.738 4.470 0.022 0.000 0.259 139 S C 1.928 176.560 174.600 0.053 0.000 1.301 139 S CA 0.049 58.252 58.200 0.005 0.000 0.984 139 S CB 0.779 63.974 63.200 -0.008 0.000 0.954 139 S HN 0.409 nan 8.310 nan 0.000 0.572 140 M N 0.823 120.398 119.600 -0.043 0.000 2.557 140 M HA 0.026 4.520 4.480 0.022 0.000 0.259 140 M C 1.580 177.872 176.300 -0.014 0.000 1.086 140 M CA 1.478 56.721 55.300 -0.093 0.000 1.096 140 M CB -0.733 31.809 32.600 -0.095 0.000 1.424 140 M HN 0.698 nan 8.290 nan 0.000 0.488 141 S N 0.411 116.141 115.700 0.049 0.000 2.527 141 S HA 0.200 4.683 4.470 0.022 0.000 0.222 141 S C 0.556 175.214 174.600 0.097 0.000 0.985 141 S CA -0.289 57.962 58.200 0.084 0.000 0.921 141 S CB -0.506 62.775 63.200 0.134 0.000 0.772 141 S HN 0.433 nan 8.310 nan 0.000 0.529 142 L N 2.768 124.065 121.223 0.124 0.000 2.331 142 L HA 0.330 4.684 4.340 0.022 0.000 0.278 142 L C 0.536 177.452 176.870 0.077 0.000 1.106 142 L CA 0.117 54.999 54.840 0.071 0.000 0.824 142 L CB 0.725 42.834 42.059 0.083 0.000 1.142 142 L HN 0.256 nan 8.230 nan 0.000 0.443 143 Q N 4.784 124.553 119.800 -0.053 0.000 2.417 143 Q HA 0.116 4.469 4.340 0.022 0.000 0.241 143 Q C -1.488 174.509 176.000 -0.005 0.000 1.008 143 Q CA -1.510 54.274 55.803 -0.031 0.000 0.901 143 Q CB 0.368 29.063 28.738 -0.072 0.000 1.259 143 Q HN 0.383 nan 8.270 nan 0.000 0.489 144 P HA -0.218 nan 4.420 nan 0.000 0.215 144 P C 0.546 177.865 177.300 0.033 0.000 1.153 144 P CA 1.495 64.639 63.100 0.073 0.000 0.853 144 P CB 0.191 31.921 31.700 0.050 0.000 0.788 145 D N -0.513 119.874 120.400 -0.022 0.000 2.144 145 D HA -0.174 4.479 4.640 0.022 0.000 0.199 145 D C 1.772 178.006 176.300 -0.110 0.000 0.984 145 D CA 1.129 55.104 54.000 -0.042 0.000 0.834 145 D CB -0.254 40.523 40.800 -0.038 0.000 0.955 145 D HN 0.200 nan 8.370 nan 0.000 0.465 146 E N -0.827 119.221 120.200 -0.253 0.000 2.047 146 E HA -0.150 4.213 4.350 0.022 0.000 0.191 146 E C 1.853 178.202 176.600 -0.420 0.000 0.987 146 E CA 0.597 56.613 56.400 -0.640 0.000 0.799 146 E CB -0.292 28.641 29.700 -1.279 0.000 0.752 146 E HN 0.360 nan 8.360 nan 0.000 0.449 147 F N 2.048 121.760 119.950 -0.396 0.000 2.171 147 F HA -0.240 4.300 4.527 0.022 0.000 0.300 147 F C 2.496 178.184 175.800 -0.187 0.000 1.090 147 F CA 1.632 59.446 58.000 -0.310 0.000 1.293 147 F CB 0.014 38.707 39.000 -0.512 0.000 1.013 147 F HN -0.066 nan 8.300 nan 0.000 0.486 148 Q N 0.836 120.606 119.800 -0.050 0.000 2.119 148 Q HA -0.158 4.196 4.340 0.022 0.000 0.201 148 Q C 2.019 177.931 176.000 -0.145 0.000 0.972 148 Q CA 1.628 57.372 55.803 -0.098 0.000 0.847 148 Q CB -0.239 28.489 28.738 -0.017 0.000 0.903 148 Q HN 0.139 nan 8.270 nan 0.000 0.433 149 K N 0.182 120.531 120.400 -0.086 0.000 2.147 149 K HA -0.088 4.246 4.320 0.022 0.000 0.205 149 K C 2.074 178.650 176.600 -0.039 0.000 1.049 149 K CA 1.114 57.389 56.287 -0.020 0.000 0.936 149 K CB -0.365 32.191 32.500 0.092 0.000 0.722 149 K HN 0.377 nan 8.250 nan 0.000 0.446 150 I N 0.998 121.505 120.570 -0.105 0.000 2.179 150 I HA -0.275 3.909 4.170 0.022 0.000 0.242 150 I C 2.272 178.170 176.117 -0.365 0.000 1.088 150 I CA 1.050 62.237 61.300 -0.188 0.000 1.357 150 I CB -0.344 37.499 38.000 -0.262 0.000 1.051 150 I HN 0.035 nan 8.210 nan 0.000 0.409 151 L N 0.241 121.157 121.223 -0.511 0.000 2.046 151 L HA -0.241 4.113 4.340 0.022 0.000 0.208 151 L C 2.129 178.777 176.870 -0.370 0.000 1.077 151 L CA 1.276 55.802 54.840 -0.524 0.000 0.747 151 L CB -0.785 41.007 42.059 -0.445 0.000 0.896 151 L HN 0.275 nan 8.230 nan 0.000 0.432 152 D N -0.288 119.957 120.400 -0.258 0.000 2.144 152 D HA -0.190 4.464 4.640 0.022 0.000 0.200 152 D C 1.899 178.037 176.300 -0.270 0.000 0.978 152 D CA 1.033 54.897 54.000 -0.227 0.000 0.833 152 D CB -0.182 40.531 40.800 -0.145 0.000 0.961 152 D HN 0.204 nan 8.370 nan 0.000 0.470 153 F N 1.232 120.972 119.950 -0.350 0.000 2.102 153 F HA -0.150 4.391 4.527 0.023 0.000 0.298 153 F C 2.295 177.800 175.800 -0.491 0.000 1.105 153 F CA 1.321 59.100 58.000 -0.369 0.000 1.239 153 F CB -0.244 38.613 39.000 -0.238 0.000 0.991 153 F HN -0.165 nan 8.300 nan 0.000 0.474 154 M N 0.042 119.274 119.600 -0.613 0.000 2.159 154 M HA -0.212 4.282 4.480 0.022 0.000 0.263 154 M C 2.061 177.900 176.300 -0.769 0.000 1.063 154 M CA 1.736 56.416 55.300 -1.033 0.000 1.110 154 M CB -0.455 31.456 32.600 -1.147 0.000 1.374 154 M HN 0.070 nan 8.290 nan 0.000 0.411 155 K N 0.166 120.228 120.400 -0.563 0.000 2.057 155 K HA -0.131 4.203 4.320 0.022 0.000 0.206 155 K C 1.540 177.852 176.600 -0.480 0.000 1.050 155 K CA 1.189 57.214 56.287 -0.437 0.000 0.935 155 K CB -0.188 32.114 32.500 -0.329 0.000 0.715 155 K HN 0.244 nan 8.250 nan 0.000 0.439 156 D N 0.716 120.731 120.400 -0.642 0.000 2.104 156 D HA -0.144 4.509 4.640 0.022 0.000 0.194 156 D C 2.012 177.847 176.300 -0.776 0.000 0.994 156 D CA 1.019 54.488 54.000 -0.885 0.000 0.830 156 D CB -0.341 39.524 40.800 -1.559 0.000 0.959 156 D HN -0.089 nan 8.370 nan 0.000 0.452 157 V N 0.906 120.369 119.914 -0.752 0.000 2.287 157 V HA -0.262 3.872 4.120 0.022 0.000 0.248 157 V C 2.534 178.490 176.094 -0.230 0.000 1.053 157 V CA 1.514 63.638 62.300 -0.293 0.000 1.027 157 V CB -0.397 31.282 31.823 -0.240 0.000 0.646 157 V HN 0.213 nan 8.190 nan 0.000 0.447 158 M N -0.856 118.478 119.600 -0.442 0.000 2.132 158 M HA -0.175 4.318 4.480 0.022 0.000 0.263 158 M C 2.272 178.454 176.300 -0.197 0.000 1.065 158 M CA 1.769 56.732 55.300 -0.562 0.000 1.122 158 M CB -0.470 31.744 32.600 -0.643 0.000 1.365 158 M HN 0.210 nan 8.290 nan 0.000 0.411 159 K N 0.241 120.532 120.400 -0.182 0.000 2.063 159 K HA -0.205 4.129 4.320 0.022 0.000 0.208 159 K C 2.037 178.630 176.600 -0.012 0.000 1.048 159 K CA 1.268 57.504 56.287 -0.086 0.000 0.928 159 K CB -0.186 32.243 32.500 -0.118 0.000 0.713 159 K HN 0.015 nan 8.250 nan 0.000 0.442 160 K N 1.371 121.780 120.400 0.014 0.000 2.097 160 K HA -0.055 4.278 4.320 0.022 0.000 0.205 160 K C 1.308 177.934 176.600 0.044 0.000 1.050 160 K CA 1.188 57.519 56.287 0.074 0.000 0.938 160 K CB 0.072 32.681 32.500 0.182 0.000 0.718 160 K HN 0.062 nan 8.250 nan 0.000 0.442 161 L N 1.491 122.745 121.223 0.052 0.000 2.685 161 L HA 0.197 4.550 4.340 0.022 0.000 0.233 161 L C 0.002 176.996 176.870 0.207 0.000 1.173 161 L CA -0.445 54.444 54.840 0.082 0.000 0.961 161 L CB -0.056 42.029 42.059 0.044 0.000 1.217 161 L HN 0.099 nan 8.230 nan 0.000 0.478 162 S N -0.417 115.381 115.700 0.164 0.000 2.568 162 S HA 0.021 4.504 4.470 0.022 0.000 0.282 162 S C 0.893 175.583 174.600 0.150 0.000 1.338 162 S CA -0.386 57.924 58.200 0.184 0.000 1.045 162 S CB 0.484 63.743 63.200 0.100 0.000 0.873 162 S HN 0.514 nan 8.310 nan 0.000 0.516 163 N N 0.065 118.860 118.700 0.158 0.000 2.776 163 N HA -0.154 4.599 4.740 0.022 0.000 0.249 163 N C 0.173 175.759 175.510 0.127 0.000 1.111 163 N CA 1.401 54.520 53.050 0.115 0.000 0.711 163 N CB -2.074 36.455 38.487 0.071 0.000 1.065 163 N HN 1.081 nan 8.380 nan 0.000 0.556 164 T N -5.025 109.639 114.554 0.185 0.000 2.718 164 T HA 0.509 4.873 4.350 0.022 0.000 0.267 164 T C 0.966 175.791 174.700 0.208 0.000 0.957 164 T CA -0.323 61.894 62.100 0.194 0.000 1.025 164 T CB 1.408 70.422 68.868 0.244 0.000 1.355 164 T HN -0.117 nan 8.240 nan 0.000 0.572 165 S N -0.387 115.434 115.700 0.201 0.000 2.605 165 S HA 0.250 4.734 4.470 0.022 0.000 0.217 165 S C -0.466 174.159 174.600 0.041 0.000 0.958 165 S CA -0.375 57.886 58.200 0.103 0.000 0.919 165 S CB -0.757 62.464 63.200 0.034 0.000 0.780 165 S HN 0.514 nan 8.310 nan 0.000 0.507 166 Y N 2.373 122.658 120.300 -0.025 0.000 2.346 166 Y HA 0.357 4.919 4.550 0.021 0.000 0.330 166 Y C 0.749 176.514 175.900 -0.225 0.000 1.178 166 Y CA -0.092 57.880 58.100 -0.214 0.000 1.331 166 Y CB 0.397 38.678 38.460 -0.299 0.000 1.253 166 Y HN 0.123 nan 8.280 nan 0.000 0.529 167 Q N 2.287 121.901 119.800 -0.309 0.000 2.365 167 Q HA 0.553 4.906 4.340 0.022 0.000 0.269 167 Q C -1.768 174.020 176.000 -0.353 0.000 1.061 167 Q CA -0.732 54.976 55.803 -0.158 0.000 0.816 167 Q CB 1.624 30.357 28.738 -0.008 0.000 1.325 167 Q HN 0.579 nan 8.270 nan 0.000 0.446 168 F N 0.534 120.400 119.950 -0.140 0.000 2.546 168 F HA 0.833 5.372 4.527 0.019 0.000 0.320 168 F C -0.062 175.794 175.800 0.093 0.000 1.076 168 F CA -0.698 57.312 58.000 0.017 0.000 0.928 168 F CB 2.146 41.091 39.000 -0.091 0.000 1.189 168 F HN 0.544 nan 8.300 nan 0.000 0.465 169 A N 1.222 123.964 122.820 -0.131 0.000 2.515 169 A HA 0.974 5.307 4.320 0.022 0.000 0.296 169 A C -1.706 175.473 177.584 -0.673 0.000 1.094 169 A CA -0.651 50.967 52.037 -0.699 0.000 0.718 169 A CB 1.573 19.814 19.000 -1.264 0.000 1.307 169 A HN 1.146 nan 8.150 nan 0.000 0.408 170 A N 0.385 122.574 122.820 -1.051 0.000 2.422 170 A HA 0.731 5.065 4.320 0.022 0.000 0.302 170 A C -1.365 176.133 177.584 -0.143 0.000 1.041 170 A CA -0.466 51.342 52.037 -0.383 0.000 0.708 170 A CB 1.546 20.360 19.000 -0.309 0.000 1.257 170 A HN 1.474 nan 8.150 nan 0.000 0.414 171 V N 2.223 122.181 119.914 0.074 0.000 2.638 171 V HA 0.441 4.574 4.120 0.022 0.000 0.306 171 V C -0.153 175.780 176.094 -0.270 0.000 1.052 171 V CA -0.521 61.776 62.300 -0.004 0.000 0.885 171 V CB 1.708 33.569 31.823 0.064 0.000 0.999 171 V HN 0.979 nan 8.190 nan 0.000 0.424 172 Q N 3.897 123.394 119.800 -0.504 0.000 2.241 172 Q HA 0.616 4.970 4.340 0.022 0.000 0.254 172 Q C -1.466 174.397 176.000 -0.229 0.000 0.917 172 Q CA -0.542 54.725 55.803 -0.893 0.000 0.919 172 Q CB 1.553 29.869 28.738 -0.703 0.000 1.237 172 Q HN 0.726 nan 8.270 nan 0.000 0.434 173 F N 1.054 120.841 119.950 -0.271 0.000 2.546 173 F HA 0.767 5.306 4.527 0.021 0.000 0.320 173 F C -0.353 175.429 175.800 -0.030 0.000 1.076 173 F CA -0.651 57.314 58.000 -0.058 0.000 0.928 173 F CB 1.874 40.919 39.000 0.074 0.000 1.189 173 F HN 0.486 nan 8.300 nan 0.000 0.465 174 S N 1.075 116.751 115.700 -0.041 0.000 4.055 174 S HA 0.204 4.687 4.470 0.022 0.000 0.180 174 S C 1.126 175.723 174.600 -0.004 0.000 1.191 174 S CA 0.634 58.770 58.200 -0.106 0.000 1.195 174 S CB 0.395 63.517 63.200 -0.131 0.000 1.932 174 S HN 0.769 nan 8.310 nan 0.000 0.781 175 T N 1.253 115.753 114.554 -0.091 0.000 2.851 175 T HA 0.264 4.627 4.350 0.022 0.000 0.262 175 T C 0.926 175.425 174.700 -0.335 0.000 1.043 175 T CA 1.062 63.091 62.100 -0.118 0.000 1.140 175 T CB -0.145 68.658 68.868 -0.109 0.000 0.872 175 T HN 0.303 nan 8.240 nan 0.000 0.446 176 S N -0.643 114.797 115.700 -0.434 0.000 2.766 176 S HA 0.619 5.102 4.470 0.022 0.000 0.307 176 S C -1.857 172.225 174.600 -0.865 0.000 1.121 176 S CA -0.834 56.899 58.200 -0.779 0.000 0.980 176 S CB 0.524 63.478 63.200 -0.411 0.000 1.159 176 S HN 0.233 nan 8.310 nan 0.000 0.546 177 Y N 1.114 121.260 120.300 -0.257 0.000 2.326 177 Y HA 0.580 5.142 4.550 0.021 0.000 0.331 177 Y C -0.252 175.360 175.900 -0.480 0.000 0.962 177 Y CA -1.091 56.713 58.100 -0.492 0.000 1.167 177 Y CB 1.016 38.851 38.460 -1.041 0.000 1.148 177 Y HN 0.444 nan 8.280 nan 0.000 0.463 178 K N 1.797 122.088 120.400 -0.182 0.000 2.425 178 K HA 0.443 4.776 4.320 0.022 0.000 0.259 178 K C -0.756 175.841 176.600 -0.005 0.000 0.978 178 K CA -0.337 55.906 56.287 -0.074 0.000 0.883 178 K CB 0.869 33.345 32.500 -0.039 0.000 1.110 178 K HN 0.583 nan 8.250 nan 0.000 0.436 179 T N 4.878 119.491 114.554 0.099 0.000 2.769 179 T HA 0.053 4.416 4.350 0.022 0.000 0.293 179 T C 0.750 175.508 174.700 0.097 0.000 0.931 179 T CA -0.255 61.913 62.100 0.115 0.000 1.139 179 T CB 0.671 69.632 68.868 0.155 0.000 0.881 179 T HN 0.540 nan 8.240 nan 0.000 0.532 180 E N 2.247 122.499 120.200 0.087 0.000 2.122 180 E HA 0.099 4.463 4.350 0.022 0.000 0.190 180 E C 0.323 177.103 176.600 0.301 0.000 0.977 180 E CA 0.784 57.306 56.400 0.203 0.000 0.820 180 E CB 0.213 30.097 29.700 0.307 0.000 0.770 180 E HN 0.766 nan 8.360 nan 0.000 0.462 181 F N -0.738 119.285 119.950 0.121 0.000 2.628 181 F HA 0.517 5.055 4.527 0.019 0.000 0.309 181 F C -0.790 175.018 175.800 0.013 0.000 1.108 181 F CA -1.330 56.724 58.000 0.089 0.000 0.971 181 F CB 1.147 40.218 39.000 0.119 0.000 1.279 181 F HN -0.385 nan 8.300 nan 0.000 0.441 182 D N 1.700 122.206 120.400 0.175 0.000 2.432 182 D HA 0.248 4.901 4.640 0.022 0.000 0.258 182 D C 0.837 177.223 176.300 0.143 0.000 1.146 182 D CA -0.243 53.748 54.000 -0.016 0.000 1.015 182 D CB 1.039 41.865 40.800 0.043 0.000 1.107 182 D HN 0.512 nan 8.370 nan 0.000 0.529 183 F N 0.972 121.037 119.950 0.192 0.000 2.120 183 F HA -0.233 4.303 4.527 0.015 0.000 0.300 183 F C 2.756 178.722 175.800 0.277 0.000 1.095 183 F CA 1.297 59.444 58.000 0.245 0.000 1.249 183 F CB -0.949 38.124 39.000 0.123 0.000 0.995 183 F HN 0.273 nan 8.300 nan 0.000 0.480 184 S N -0.689 115.231 115.700 0.366 0.000 2.399 184 S HA -0.187 4.297 4.470 0.022 0.000 0.231 184 S C 1.717 176.446 174.600 0.215 0.000 1.022 184 S CA 1.398 59.748 58.200 0.249 0.000 0.983 184 S CB -0.597 62.710 63.200 0.178 0.000 0.803 184 S HN 0.346 nan 8.310 nan 0.000 0.480 185 D N 0.451 120.998 120.400 0.246 0.000 2.117 185 D HA -0.085 4.568 4.640 0.022 0.000 0.197 185 D C 1.639 178.041 176.300 0.169 0.000 0.987 185 D CA 1.290 55.411 54.000 0.201 0.000 0.829 185 D CB -0.399 40.561 40.800 0.266 0.000 0.961 185 D HN 0.580 nan 8.370 nan 0.000 0.460 186 Y N 1.850 122.259 120.300 0.182 0.000 2.163 186 Y HA -0.196 4.369 4.550 0.025 0.000 0.288 186 Y C 2.248 178.225 175.900 0.128 0.000 1.136 186 Y CA 1.015 59.194 58.100 0.133 0.000 1.147 186 Y CB -0.400 38.265 38.460 0.341 0.000 0.987 186 Y HN -0.244 nan 8.280 nan 0.000 0.509 187 V N 1.173 121.164 119.914 0.129 0.000 2.392 187 V HA -0.323 3.810 4.120 0.022 0.000 0.249 187 V C 2.473 178.527 176.094 -0.067 0.000 1.059 187 V CA 2.349 64.659 62.300 0.016 0.000 1.051 187 V CB -0.680 31.223 31.823 0.132 0.000 0.658 187 V HN 0.363 nan 8.190 nan 0.000 0.455 188 K N -0.501 119.885 120.400 -0.023 0.000 2.097 188 K HA -0.115 4.219 4.320 0.022 0.000 0.205 188 K C 2.337 178.888 176.600 -0.082 0.000 1.050 188 K CA 1.382 57.651 56.287 -0.029 0.000 0.938 188 K CB 0.085 32.591 32.500 0.010 0.000 0.718 188 K HN 0.359 nan 8.250 nan 0.000 0.442 189 R N -0.787 119.629 120.500 -0.139 0.000 2.194 189 R HA 0.140 4.493 4.340 0.022 0.000 0.194 189 R C 0.185 176.342 176.300 -0.239 0.000 0.985 189 R CA 0.032 56.038 56.100 -0.156 0.000 1.104 189 R CB 0.575 30.798 30.300 -0.128 0.000 1.092 189 R HN -0.019 nan 8.270 nan 0.000 0.555 190 K N 1.455 121.599 120.400 -0.427 0.000 3.088 190 K HA -0.181 4.152 4.320 0.022 0.000 0.273 190 K C -0.833 175.631 176.600 -0.227 0.000 1.111 190 K CA 1.047 57.011 56.287 -0.538 0.000 0.803 190 K CB -1.126 31.128 32.500 -0.410 0.000 1.226 190 K HN 0.222 nan 8.250 nan 0.000 0.485 191 D N -0.083 120.202 120.400 -0.192 0.000 2.454 191 D HA 0.260 4.913 4.640 0.022 0.000 0.247 191 D C -1.792 174.409 176.300 -0.165 0.000 1.129 191 D CA -2.436 51.480 54.000 -0.141 0.000 0.877 191 D CB 1.576 42.302 40.800 -0.125 0.000 1.082 191 D HN -0.195 nan 8.370 nan 0.000 0.537 192 P HA -0.100 nan 4.420 nan 0.000 0.216 192 P C 0.771 177.959 177.300 -0.187 0.000 1.150 192 P CA 0.846 63.828 63.100 -0.196 0.000 0.837 192 P CB 0.484 32.066 31.700 -0.195 0.000 0.786 193 D N -0.756 119.551 120.400 -0.155 0.000 2.097 193 D HA -0.105 4.548 4.640 0.022 0.000 0.197 193 D C 2.014 178.230 176.300 -0.140 0.000 0.984 193 D CA 1.606 55.523 54.000 -0.138 0.000 0.826 193 D CB -0.693 40.038 40.800 -0.116 0.000 0.973 193 D HN 0.059 nan 8.370 nan 0.000 0.460 194 A N 0.748 123.485 122.820 -0.139 0.000 1.930 194 A HA -0.084 4.249 4.320 0.022 0.000 0.217 194 A C 2.408 179.909 177.584 -0.138 0.000 1.175 194 A CA 0.754 52.710 52.037 -0.135 0.000 0.627 194 A CB -0.742 18.191 19.000 -0.112 0.000 0.815 194 A HN 0.187 nan 8.150 nan 0.000 0.443 195 L N -1.067 120.044 121.223 -0.187 0.000 2.131 195 L HA -0.076 4.277 4.340 0.022 0.000 0.210 195 L C 1.727 178.574 176.870 -0.038 0.000 1.092 195 L CA 0.853 55.555 54.840 -0.231 0.000 0.759 195 L CB -0.237 41.408 42.059 -0.691 0.000 0.903 195 L HN 0.338 nan 8.230 nan 0.000 0.435 196 L N -0.572 120.622 121.223 -0.048 0.000 2.728 196 L HA 0.046 4.400 4.340 0.022 0.000 0.238 196 L C 2.112 178.977 176.870 -0.008 0.000 1.143 196 L CA -0.073 54.789 54.840 0.036 0.000 0.937 196 L CB -0.002 42.042 42.059 -0.026 0.000 1.225 196 L HN 0.216 nan 8.230 nan 0.000 0.507 197 K N -1.145 119.192 120.400 -0.105 0.000 2.211 197 K HA -0.121 4.213 4.320 0.022 0.000 0.203 197 K C 1.164 177.651 176.600 -0.189 0.000 1.050 197 K CA 1.183 57.350 56.287 -0.200 0.000 0.945 197 K CB -0.085 32.209 32.500 -0.342 0.000 0.732 197 K HN 0.315 nan 8.250 nan 0.000 0.451 198 H N 0.632 119.747 119.070 0.075 0.000 2.549 198 H HA 0.224 4.793 4.556 0.021 0.000 0.279 198 H C -0.245 175.155 175.328 0.120 0.000 1.018 198 H CA -0.498 55.600 56.048 0.083 0.000 1.175 198 H CB 0.250 30.055 29.762 0.073 0.000 1.485 198 H HN -0.081 nan 8.280 nan 0.000 0.543 199 V N 3.182 123.243 119.914 0.244 0.000 2.557 199 V HA -0.050 4.083 4.120 0.022 0.000 0.301 199 V C 0.527 176.793 176.094 0.287 0.000 1.026 199 V CA 0.437 62.915 62.300 0.296 0.000 1.137 199 V CB 0.357 32.388 31.823 0.346 0.000 0.917 199 V HN 0.120 nan 8.190 nan 0.000 0.484 200 K N 3.917 124.460 120.400 0.238 0.000 2.323 200 K HA 0.332 4.666 4.320 0.022 0.000 0.259 200 K C -0.215 176.419 176.600 0.056 0.000 0.947 200 K CA -0.675 55.694 56.287 0.136 0.000 0.819 200 K CB 1.306 33.848 32.500 0.070 0.000 1.109 200 K HN 0.817 nan 8.250 nan 0.000 0.429 201 H N 3.764 122.633 119.070 -0.335 0.000 3.145 201 H HA 0.008 4.578 4.556 0.022 0.000 0.288 201 H C 0.895 175.993 175.328 -0.384 0.000 0.969 201 H CA 0.022 55.600 56.048 -0.784 0.000 1.444 201 H CB 0.570 29.711 29.762 -1.035 0.000 1.500 201 H HN 0.472 nan 8.280 nan 0.000 0.552 202 M N 4.540 124.087 119.600 -0.088 0.000 2.254 202 M HA -0.076 4.417 4.480 0.022 0.000 0.265 202 M C 0.976 177.133 176.300 -0.239 0.000 1.066 202 M CA 0.776 55.995 55.300 -0.135 0.000 1.123 202 M CB 0.218 32.762 32.600 -0.094 0.000 1.388 202 M HN 0.740 nan 8.290 nan 0.000 0.425 203 L N 0.660 121.668 121.223 -0.359 0.000 3.608 203 L HA -0.259 4.094 4.340 0.022 0.000 0.422 203 L C -0.088 176.654 176.870 -0.213 0.000 1.260 203 L CA -0.212 54.369 54.840 -0.432 0.000 0.889 203 L CB -2.009 39.742 42.059 -0.513 0.000 1.821 203 L HN 0.317 nan 8.230 nan 0.000 0.884 204 L N -1.855 119.282 121.223 -0.142 0.000 2.845 204 L HA 0.535 4.888 4.340 0.022 0.000 0.223 204 L C 0.839 177.674 176.870 -0.058 0.000 1.981 204 L CA -0.995 53.787 54.840 -0.096 0.000 2.671 204 L CB 0.173 42.175 42.059 -0.095 0.000 2.610 204 L HN -0.025 nan 8.230 nan 0.000 0.629 205 L N -0.620 120.581 121.223 -0.036 0.000 2.682 205 L HA 0.308 4.661 4.340 0.022 0.000 0.209 205 L C -0.209 176.681 176.870 0.034 0.000 1.195 205 L CA -0.131 54.715 54.840 0.009 0.000 0.869 205 L CB 0.443 42.520 42.059 0.030 0.000 1.599 205 L HN 0.446 nan 8.230 nan 0.000 0.518 206 T N 0.091 114.711 114.554 0.110 0.000 3.504 206 T HA 0.207 4.570 4.350 0.022 0.000 0.286 206 T C -0.281 174.633 174.700 0.356 0.000 1.530 206 T CA -0.470 61.753 62.100 0.204 0.000 1.652 206 T CB -0.417 68.561 68.868 0.185 0.000 0.895 206 T HN 0.282 nan 8.240 nan 0.000 0.674 207 N N 1.926 120.868 118.700 0.402 0.000 3.050 207 N HA 0.113 4.866 4.740 0.022 0.000 0.289 207 N C 1.279 176.983 175.510 0.324 0.000 1.209 207 N CA -0.035 53.243 53.050 0.382 0.000 1.154 207 N CB 0.727 39.435 38.487 0.369 0.000 1.444 207 N HN 0.371 nan 8.380 nan 0.000 0.529 208 T N -0.524 114.113 114.554 0.138 0.000 2.821 208 T HA -0.041 4.323 4.350 0.022 0.000 0.267 208 T C 1.533 175.959 174.700 -0.456 0.000 1.046 208 T CA 0.922 62.770 62.100 -0.420 0.000 1.139 208 T CB -0.160 68.350 68.868 -0.598 0.000 0.871 208 T HN 0.322 nan 8.240 nan 0.000 0.454 209 F N 1.784 121.666 119.950 -0.113 0.000 2.075 209 F HA 0.062 4.602 4.527 0.022 0.000 0.297 209 F C 2.786 178.518 175.800 -0.113 0.000 1.113 209 F CA 1.211 59.194 58.000 -0.029 0.000 1.218 209 F CB -1.021 38.040 39.000 0.100 0.000 0.984 209 F HN 0.225 nan 8.300 nan 0.000 0.472 210 G N -0.630 108.239 108.800 0.116 0.000 2.422 210 G HA2 -0.209 3.764 3.960 0.022 0.000 0.218 210 G HA3 -0.209 3.764 3.960 0.022 0.000 0.218 210 G C 1.843 176.307 174.900 -0.727 0.000 1.146 210 G CA 0.847 45.883 45.100 -0.108 0.000 0.769 210 G HN 0.470 nan 8.290 nan 0.000 0.547 211 A N 0.610 122.986 122.820 -0.741 0.000 1.898 211 A HA 0.107 4.440 4.320 0.022 0.000 0.216 211 A C 2.387 179.688 177.584 -0.473 0.000 1.181 211 A CA 1.176 52.716 52.037 -0.828 0.000 0.620 211 A CB -0.291 18.278 19.000 -0.719 0.000 0.819 211 A HN 0.374 nan 8.150 nan 0.000 0.442 212 I N -0.101 120.225 120.570 -0.406 0.000 2.353 212 I HA -0.215 3.969 4.170 0.022 0.000 0.248 212 I C 2.151 178.199 176.117 -0.115 0.000 1.119 212 I CA 0.883 62.035 61.300 -0.246 0.000 1.417 212 I CB -0.400 37.443 38.000 -0.260 0.000 1.078 212 I HN 0.351 nan 8.210 nan 0.000 0.421 213 N N 0.347 118.985 118.700 -0.103 0.000 2.166 213 N HA -0.248 4.506 4.740 0.022 0.000 0.186 213 N C 1.915 177.401 175.510 -0.041 0.000 1.019 213 N CA 1.446 54.472 53.050 -0.040 0.000 0.856 213 N CB -0.289 38.193 38.487 -0.008 0.000 0.993 213 N HN 0.386 nan 8.380 nan 0.000 0.426 214 Y N 2.152 122.299 120.300 -0.255 0.000 2.128 214 Y HA -0.195 4.368 4.550 0.023 0.000 0.284 214 Y C 2.334 178.166 175.900 -0.113 0.000 1.154 214 Y CA 1.255 59.229 58.100 -0.210 0.000 1.149 214 Y CB -0.382 37.844 38.460 -0.389 0.000 0.976 214 Y HN -0.231 nan 8.280 nan 0.000 0.505 215 V N 0.531 120.450 119.914 0.010 0.000 2.295 215 V HA -0.345 3.788 4.120 0.022 0.000 0.246 215 V C 2.701 178.816 176.094 0.035 0.000 1.049 215 V CA 1.874 64.157 62.300 -0.028 0.000 1.024 215 V CB -1.581 30.261 31.823 0.031 0.000 0.648 215 V HN 0.592 nan 8.190 nan 0.000 0.447 216 A N 0.469 123.337 122.820 0.080 0.000 1.908 216 A HA -0.247 4.087 4.320 0.022 0.000 0.218 216 A C 2.431 180.065 177.584 0.084 0.000 1.181 216 A CA 2.832 54.949 52.037 0.134 0.000 0.627 216 A CB -0.783 18.246 19.000 0.048 0.000 0.818 216 A HN 0.657 nan 8.150 nan 0.000 0.445 217 T N -4.557 109.986 114.554 -0.018 0.000 3.023 217 T HA 0.131 4.494 4.350 0.022 0.000 0.249 217 T C 1.322 175.960 174.700 -0.103 0.000 1.050 217 T CA 0.872 62.948 62.100 -0.039 0.000 1.088 217 T CB 0.137 68.981 68.868 -0.040 0.000 0.946 217 T HN 0.316 nan 8.240 nan 0.000 0.480 218 E N 0.742 120.785 120.200 -0.263 0.000 2.389 218 E HA 0.264 4.627 4.350 0.022 0.000 0.199 218 E C 2.053 178.469 176.600 -0.306 0.000 0.978 218 E CA 0.320 56.493 56.400 -0.378 0.000 0.912 218 E CB 0.469 29.661 29.700 -0.848 0.000 0.907 218 E HN 0.423 nan 8.360 nan 0.000 0.494 219 V N -0.030 119.718 119.914 -0.278 0.000 2.788 219 V HA 0.069 4.202 4.120 0.022 0.000 0.241 219 V C 0.584 176.599 176.094 -0.130 0.000 1.083 219 V CA 0.426 62.562 62.300 -0.274 0.000 1.103 219 V CB -0.092 31.480 31.823 -0.419 0.000 0.800 219 V HN 0.027 nan 8.190 nan 0.000 0.476 220 F N 2.973 122.972 119.950 0.081 0.000 2.652 220 F HA 0.410 4.950 4.527 0.021 0.000 0.352 220 F C 0.813 176.654 175.800 0.068 0.000 1.259 220 F CA 0.115 58.204 58.000 0.149 0.000 1.249 220 F CB -0.569 38.472 39.000 0.068 0.000 1.628 220 F HN -0.013 nan 8.300 nan 0.000 0.654 221 R N 0.992 121.620 120.500 0.214 0.000 2.628 221 R HA 0.236 4.589 4.340 0.022 0.000 0.288 221 R C 0.917 177.287 176.300 0.117 0.000 0.980 221 R CA -0.756 55.419 56.100 0.125 0.000 0.891 221 R CB 1.831 32.174 30.300 0.071 0.000 1.188 221 R HN 0.417 nan 8.270 nan 0.000 0.450 222 E N 1.255 121.499 120.200 0.073 0.000 2.160 222 E HA -0.226 4.138 4.350 0.022 0.000 0.195 222 E C 0.592 177.231 176.600 0.065 0.000 0.991 222 E CA 1.400 57.833 56.400 0.054 0.000 0.810 222 E CB 0.240 29.957 29.700 0.029 0.000 0.742 222 E HN 0.486 nan 8.360 nan 0.000 0.466 223 E N 0.246 120.484 120.200 0.064 0.000 2.338 223 E HA -0.080 4.283 4.350 0.022 0.000 0.197 223 E C 1.287 177.936 176.600 0.083 0.000 1.007 223 E CA 0.641 57.078 56.400 0.061 0.000 0.849 223 E CB 0.141 29.870 29.700 0.048 0.000 0.774 223 E HN 0.226 nan 8.360 nan 0.000 0.506 224 L N -1.506 119.784 121.223 0.112 0.000 2.769 224 L HA 0.356 4.710 4.340 0.022 0.000 0.240 224 L C 1.071 178.084 176.870 0.238 0.000 1.163 224 L CA 0.204 55.133 54.840 0.148 0.000 0.962 224 L CB 0.534 42.667 42.059 0.124 0.000 1.258 224 L HN 0.291 nan 8.230 nan 0.000 0.513 225 G N -0.069 108.846 108.800 0.193 0.000 2.184 225 G HA2 -0.220 3.754 3.960 0.022 0.000 0.206 225 G HA3 -0.220 3.754 3.960 0.022 0.000 0.206 225 G C 0.452 175.395 174.900 0.072 0.000 0.995 225 G CA -0.153 45.059 45.100 0.186 0.000 0.651 225 G HN 0.427 nan 8.290 nan 0.000 0.511 226 A N 0.270 123.120 122.820 0.049 0.000 2.483 226 A HA 0.672 5.005 4.320 0.022 0.000 0.238 226 A C 0.695 178.191 177.584 -0.147 0.000 1.070 226 A CA 0.493 52.390 52.037 -0.234 0.000 0.770 226 A CB 0.215 19.221 19.000 0.010 0.000 1.008 226 A HN 0.547 nan 8.150 nan 0.000 0.497 227 R N 2.201 122.575 120.500 -0.211 0.000 2.393 227 R HA 0.358 4.711 4.340 0.022 0.000 0.310 227 R C -2.055 174.182 176.300 -0.106 0.000 0.968 227 R CA -1.689 54.333 56.100 -0.130 0.000 0.867 227 R CB 1.153 31.367 30.300 -0.143 0.000 1.124 227 R HN 0.460 nan 8.270 nan 0.000 0.450 228 P HA -0.136 nan 4.420 nan 0.000 0.218 228 P C -0.037 177.217 177.300 -0.078 0.000 1.148 228 P CA 1.217 64.280 63.100 -0.063 0.000 0.822 228 P CB 0.327 32.001 31.700 -0.043 0.000 0.784 229 D N -1.693 118.659 120.400 -0.080 0.000 2.363 229 D HA 0.226 4.880 4.640 0.022 0.000 0.214 229 D C 0.565 176.803 176.300 -0.104 0.000 1.093 229 D CA -0.033 53.918 54.000 -0.081 0.000 0.837 229 D CB -0.146 40.616 40.800 -0.063 0.000 0.948 229 D HN 0.067 nan 8.370 nan 0.000 0.507 230 A N 0.079 122.821 122.820 -0.131 0.000 2.322 230 A HA 0.472 4.806 4.320 0.022 0.000 0.269 230 A C 0.547 178.027 177.584 -0.173 0.000 1.094 230 A CA -0.242 51.695 52.037 -0.166 0.000 0.807 230 A CB 0.450 19.323 19.000 -0.211 0.000 1.047 230 A HN 0.002 nan 8.150 nan 0.000 0.487 231 T N 2.744 117.190 114.554 -0.180 0.000 2.851 231 T HA 0.220 4.583 4.350 0.022 0.000 0.298 231 T C 0.105 174.693 174.700 -0.185 0.000 0.977 231 T CA 0.154 62.152 62.100 -0.169 0.000 1.126 231 T CB 0.150 68.935 68.868 -0.138 0.000 0.916 231 T HN 0.519 nan 8.240 nan 0.000 0.529 232 K N 2.578 122.838 120.400 -0.234 0.000 2.258 232 K HA 0.506 4.839 4.320 0.022 0.000 0.284 232 K C -0.805 175.720 176.600 -0.126 0.000 1.051 232 K CA -0.519 55.585 56.287 -0.305 0.000 0.923 232 K CB 1.031 33.064 32.500 -0.778 0.000 1.046 232 K HN 0.270 nan 8.250 nan 0.000 0.474 233 V N 4.446 124.402 119.914 0.070 0.000 2.588 233 V HA 0.338 4.471 4.120 0.022 0.000 0.304 233 V C -1.167 175.068 176.094 0.233 0.000 1.042 233 V CA -1.023 61.357 62.300 0.133 0.000 0.877 233 V CB 1.758 33.664 31.823 0.139 0.000 0.996 233 V HN 0.528 nan 8.190 nan 0.000 0.425 234 L N 6.443 127.788 121.223 0.204 0.000 2.349 234 L HA 0.677 5.031 4.340 0.022 0.000 0.278 234 L C -0.992 176.000 176.870 0.202 0.000 0.996 234 L CA -0.114 54.844 54.840 0.196 0.000 0.825 234 L CB 1.496 43.663 42.059 0.181 0.000 1.243 234 L HN 0.439 nan 8.230 nan 0.000 0.412 235 I N 6.865 127.544 120.570 0.181 0.000 2.328 235 I HA 0.372 4.556 4.170 0.022 0.000 0.287 235 I C -0.112 176.173 176.117 0.280 0.000 1.012 235 I CA -0.325 61.136 61.300 0.267 0.000 1.195 235 I CB 1.097 39.275 38.000 0.298 0.000 1.350 235 I HN 0.555 nan 8.210 nan 0.000 0.464 236 I N 7.069 127.778 120.570 0.231 0.000 2.359 236 I HA 0.466 4.649 4.170 0.022 0.000 0.294 236 I C -0.103 176.142 176.117 0.214 0.000 0.987 236 I CA -0.448 60.965 61.300 0.188 0.000 1.225 236 I CB 1.683 39.710 38.000 0.046 0.000 1.366 236 I HN 0.319 nan 8.210 nan 0.000 0.466 237 I N 5.028 125.768 120.570 0.284 0.000 2.447 237 I HA 0.469 4.652 4.170 0.022 0.000 0.287 237 I C -0.270 176.023 176.117 0.294 0.000 1.023 237 I CA -0.212 61.222 61.300 0.225 0.000 1.083 237 I CB 2.139 40.262 38.000 0.206 0.000 1.245 237 I HN 0.528 nan 8.210 nan 0.000 0.434 238 T N 2.287 116.983 114.554 0.237 0.000 2.821 238 T HA 0.252 4.615 4.350 0.022 0.000 0.306 238 T C -0.753 174.169 174.700 0.370 0.000 1.313 238 T CA -0.433 61.863 62.100 0.327 0.000 1.012 238 T CB 1.704 70.806 68.868 0.390 0.000 1.298 238 T HN 0.768 nan 8.240 nan 0.000 0.502 239 D N 0.012 120.678 120.400 0.443 0.000 2.469 239 D HA 0.381 5.035 4.640 0.022 0.000 0.213 239 D C 0.628 177.194 176.300 0.444 0.000 1.135 239 D CA 0.078 54.383 54.000 0.508 0.000 0.834 239 D CB 0.411 41.517 40.800 0.510 0.000 1.009 239 D HN 0.788 nan 8.370 nan 0.000 0.507 240 G N -0.609 108.445 108.800 0.423 0.000 2.619 240 G HA2 0.390 4.363 3.960 0.022 0.000 0.305 240 G HA3 0.390 4.363 3.960 0.022 0.000 0.305 240 G C -1.389 173.690 174.900 0.299 0.000 1.330 240 G CA -0.849 44.329 45.100 0.130 0.000 0.789 240 G HN 0.022 nan 8.290 nan 0.000 0.487 241 E N -0.219 120.059 120.200 0.129 0.000 2.349 241 E HA 0.509 4.872 4.350 0.022 0.000 0.265 241 E C 0.573 177.319 176.600 0.243 0.000 1.064 241 E CA -0.241 56.301 56.400 0.238 0.000 0.886 241 E CB 1.560 31.348 29.700 0.146 0.000 1.036 241 E HN 0.694 nan 8.360 nan 0.000 0.413 242 A N 1.202 124.221 122.820 0.331 0.000 2.520 242 A HA 0.027 4.360 4.320 0.022 0.000 0.235 242 A C 1.113 178.865 177.584 0.280 0.000 1.065 242 A CA 0.230 52.466 52.037 0.332 0.000 0.764 242 A CB 0.053 19.335 19.000 0.470 0.000 1.002 242 A HN 0.774 nan 8.150 nan 0.000 0.502 243 T N -1.073 113.627 114.554 0.242 0.000 3.057 243 T HA 0.086 4.449 4.350 0.022 0.000 0.254 243 T C 0.471 175.277 174.700 0.177 0.000 1.094 243 T CA 0.707 62.911 62.100 0.173 0.000 1.088 243 T CB -0.367 68.579 68.868 0.129 0.000 0.934 243 T HN 0.809 nan 8.240 nan 0.000 0.497 244 D N 2.052 122.604 120.400 0.253 0.000 2.541 244 D HA 0.608 5.262 4.640 0.022 0.000 0.276 244 D C -0.046 176.333 176.300 0.131 0.000 1.190 244 D CA -0.630 53.487 54.000 0.195 0.000 1.095 244 D CB 0.754 41.688 40.800 0.222 0.000 1.173 244 D HN 0.388 nan 8.370 nan 0.000 0.604 245 S N -3.842 111.762 115.700 -0.161 0.000 2.611 245 S HA 0.749 5.232 4.470 0.022 0.000 0.268 245 S C 0.117 174.205 174.600 -0.853 0.000 1.156 245 S CA -0.237 57.524 58.200 -0.732 0.000 0.817 245 S CB 1.461 64.461 63.200 -0.332 0.000 1.122 245 S HN 1.487 nan 8.310 nan 0.000 0.466 246 G N 1.199 109.407 108.800 -0.987 0.000 2.217 246 G HA2 0.295 4.268 3.960 0.022 0.000 0.126 246 G HA3 0.295 4.268 3.960 0.022 0.000 0.126 246 G C -1.448 173.304 174.900 -0.247 0.000 1.293 246 G CA 0.164 44.995 45.100 -0.449 0.000 1.219 246 G HN 1.868 nan 8.290 nan 0.000 0.477 247 N N -0.970 117.783 118.700 0.088 0.000 2.732 247 N HA 0.641 5.394 4.740 0.022 0.000 0.259 247 N C -0.057 175.652 175.510 0.332 0.000 1.402 247 N CA -0.389 52.822 53.050 0.267 0.000 0.829 247 N CB 1.408 39.964 38.487 0.114 0.000 1.495 247 N HN 1.401 nan 8.380 nan 0.000 0.511 248 I N -3.541 117.183 120.570 0.257 0.000 3.654 248 I HA 0.486 4.669 4.170 0.022 0.000 0.337 248 I C -0.462 175.701 176.117 0.076 0.000 1.568 248 I CA -0.497 60.897 61.300 0.157 0.000 1.115 248 I CB 0.204 38.286 38.000 0.137 0.000 1.300 248 I HN 0.206 nan 8.210 nan 0.000 0.471 249 D N 2.975 123.414 120.400 0.065 0.000 2.149 249 D HA -0.251 4.402 4.640 0.022 0.000 0.194 249 D C 2.271 178.576 176.300 0.007 0.000 1.001 249 D CA 2.099 56.115 54.000 0.026 0.000 0.849 249 D CB 0.059 40.873 40.800 0.022 0.000 0.939 249 D HN 0.621 nan 8.370 nan 0.000 0.449 250 A N 0.148 122.977 122.820 0.015 0.000 2.121 250 A HA 0.129 4.462 4.320 0.022 0.000 0.218 250 A C 2.041 179.617 177.584 -0.014 0.000 1.154 250 A CA 1.656 53.693 52.037 0.000 0.000 0.679 250 A CB -0.172 18.833 19.000 0.009 0.000 0.795 250 A HN 0.240 nan 8.150 nan 0.000 0.458 251 A N -1.535 121.278 122.820 -0.011 0.000 2.390 251 A HA 0.262 4.596 4.320 0.022 0.000 0.232 251 A C 1.726 179.275 177.584 -0.057 0.000 1.233 251 A CA 0.099 52.120 52.037 -0.026 0.000 0.907 251 A CB -0.029 18.969 19.000 -0.003 0.000 0.967 251 A HN 0.224 nan 8.150 nan 0.000 0.512 252 K N 1.332 121.699 120.400 -0.054 0.000 2.147 252 K HA -0.150 4.183 4.320 0.022 0.000 0.205 252 K C 1.169 177.703 176.600 -0.110 0.000 1.049 252 K CA 1.549 57.792 56.287 -0.073 0.000 0.936 252 K CB -0.111 32.356 32.500 -0.054 0.000 0.722 252 K HN 0.786 nan 8.250 nan 0.000 0.446 253 D N 0.425 120.756 120.400 -0.115 0.000 2.312 253 D HA -0.101 4.552 4.640 0.022 0.000 0.211 253 D C 1.000 177.194 176.300 -0.176 0.000 0.964 253 D CA 0.197 54.115 54.000 -0.138 0.000 0.877 253 D CB -0.257 40.465 40.800 -0.130 0.000 0.924 253 D HN 0.119 nan 8.370 nan 0.000 0.515 254 I N 1.176 121.633 120.570 -0.188 0.000 2.634 254 I HA 0.028 4.212 4.170 0.022 0.000 0.284 254 I C 0.857 176.862 176.117 -0.187 0.000 1.124 254 I CA -0.501 60.672 61.300 -0.213 0.000 1.417 254 I CB 1.029 38.915 38.000 -0.191 0.000 1.396 254 I HN -0.206 nan 8.210 nan 0.000 0.571 255 I N 6.532 127.002 120.570 -0.166 0.000 2.436 255 I HA 0.108 4.292 4.170 0.022 0.000 0.289 255 I C 0.220 176.263 176.117 -0.124 0.000 1.083 255 I CA 0.219 61.401 61.300 -0.197 0.000 1.372 255 I CB -0.053 37.907 38.000 -0.067 0.000 1.408 255 I HN 0.489 nan 8.210 nan 0.000 0.516 256 R N 6.074 126.412 120.500 -0.271 0.000 2.360 256 R HA 0.458 4.812 4.340 0.022 0.000 0.318 256 R C -1.403 174.848 176.300 -0.083 0.000 0.950 256 R CA -0.645 55.396 56.100 -0.097 0.000 0.837 256 R CB 1.434 31.680 30.300 -0.091 0.000 1.165 256 R HN 0.389 nan 8.270 nan 0.000 0.458 257 Y N 2.406 122.805 120.300 0.165 0.000 2.387 257 Y HA 0.487 5.050 4.550 0.022 0.000 0.330 257 Y C 0.174 176.161 175.900 0.145 0.000 1.133 257 Y CA -0.763 57.473 58.100 0.226 0.000 1.152 257 Y CB 1.555 40.160 38.460 0.241 0.000 1.215 257 Y HN 0.437 nan 8.280 nan 0.000 0.466 258 I N 4.054 124.788 120.570 0.272 0.000 2.498 258 I HA 0.484 4.667 4.170 0.022 0.000 0.290 258 I C -1.468 174.712 176.117 0.105 0.000 1.032 258 I CA -0.686 60.715 61.300 0.169 0.000 1.073 258 I CB 1.082 39.162 38.000 0.134 0.000 1.251 258 I HN 0.519 nan 8.210 nan 0.000 0.426 259 I N 7.425 128.028 120.570 0.056 0.000 2.330 259 I HA 0.409 4.593 4.170 0.022 0.000 0.286 259 I C 0.491 176.537 176.117 -0.118 0.000 1.025 259 I CA -0.373 60.898 61.300 -0.048 0.000 1.197 259 I CB 1.319 39.261 38.000 -0.096 0.000 1.358 259 I HN 0.642 nan 8.210 nan 0.000 0.467 260 G N 7.550 116.197 108.800 -0.255 0.000 2.335 260 G HA2 0.747 4.720 3.960 0.022 0.000 0.316 260 G HA3 0.747 4.720 3.960 0.022 0.000 0.316 260 G C -0.655 174.134 174.900 -0.185 0.000 1.129 260 G CA -0.369 44.458 45.100 -0.455 0.000 0.899 260 G HN 0.501 nan 8.290 nan 0.000 0.448 261 I N 1.817 122.433 120.570 0.076 0.000 2.498 261 I HA 0.708 4.892 4.170 0.022 0.000 0.290 261 I C 0.651 176.839 176.117 0.119 0.000 1.032 261 I CA -0.231 61.004 61.300 -0.108 0.000 1.073 261 I CB 1.962 39.492 38.000 -0.783 0.000 1.251 261 I HN 0.964 nan 8.210 nan 0.000 0.426 262 G N 5.288 114.149 108.800 0.101 0.000 2.500 262 G HA2 -0.191 3.782 3.960 0.022 0.000 0.209 262 G HA3 -0.191 3.782 3.960 0.022 0.000 0.209 262 G C 0.323 175.254 174.900 0.051 0.000 1.283 262 G CA -0.019 45.142 45.100 0.101 0.000 0.960 262 G HN 0.857 nan 8.290 nan 0.000 0.528 263 K N -0.608 119.746 120.400 -0.077 0.000 2.280 263 K HA -0.042 4.292 4.320 0.022 0.000 0.202 263 K C 1.690 178.174 176.600 -0.194 0.000 1.047 263 K CA 2.099 58.297 56.287 -0.149 0.000 0.942 263 K CB -0.200 32.163 32.500 -0.227 0.000 0.739 263 K HN 0.687 nan 8.250 nan 0.000 0.457 264 H N -1.088 117.865 119.070 -0.194 0.000 2.551 264 H HA 0.077 4.647 4.556 0.022 0.000 0.266 264 H C -0.152 174.832 175.328 -0.574 0.000 0.977 264 H CA 0.213 56.005 56.048 -0.427 0.000 1.163 264 H CB 0.182 29.569 29.762 -0.625 0.000 1.381 264 H HN 0.149 nan 8.280 nan 0.000 0.581 265 F N 0.203 120.232 119.950 0.132 0.000 2.881 265 F HA 0.193 4.734 4.527 0.022 0.000 0.343 265 F C 0.891 176.726 175.800 0.058 0.000 1.233 265 F CA -0.464 57.592 58.000 0.092 0.000 1.262 265 F CB 0.814 39.864 39.000 0.083 0.000 0.980 265 F HN 0.046 nan 8.300 nan 0.000 0.506 266 Q N 0.196 120.088 119.800 0.153 0.000 2.425 266 Q HA 0.105 4.458 4.340 0.022 0.000 0.204 266 Q C 0.846 176.901 176.000 0.092 0.000 0.933 266 Q CA 0.420 56.285 55.803 0.105 0.000 0.939 266 Q CB 0.307 29.080 28.738 0.058 0.000 1.044 266 Q HN 0.437 nan 8.270 nan 0.000 0.513 267 T N -3.990 110.627 114.554 0.104 0.000 2.924 267 T HA 0.420 4.783 4.350 0.022 0.000 0.291 267 T C 0.759 175.514 174.700 0.091 0.000 1.045 267 T CA -0.839 61.309 62.100 0.081 0.000 1.015 267 T CB 2.446 71.350 68.868 0.060 0.000 1.103 267 T HN -0.154 nan 8.240 nan 0.000 0.496 268 K N 0.483 120.923 120.400 0.067 0.000 2.063 268 K HA -0.178 4.155 4.320 0.022 0.000 0.208 268 K C 2.097 178.721 176.600 0.041 0.000 1.048 268 K CA 1.926 58.249 56.287 0.060 0.000 0.928 268 K CB -0.121 32.407 32.500 0.047 0.000 0.713 268 K HN 0.819 nan 8.250 nan 0.000 0.442 269 E N -0.050 120.171 120.200 0.035 0.000 2.072 269 E HA -0.176 4.188 4.350 0.022 0.000 0.191 269 E C 1.733 178.354 176.600 0.035 0.000 0.985 269 E CA 1.559 57.969 56.400 0.017 0.000 0.801 269 E CB -0.040 29.672 29.700 0.019 0.000 0.750 269 E HN 0.454 nan 8.360 nan 0.000 0.452 270 S N 0.054 115.804 115.700 0.084 0.000 2.406 270 S HA -0.162 4.321 4.470 0.022 0.000 0.228 270 S C 1.949 176.717 174.600 0.280 0.000 1.020 270 S CA 0.900 59.187 58.200 0.144 0.000 0.965 270 S CB -0.250 63.026 63.200 0.126 0.000 0.798 270 S HN 0.295 nan 8.310 nan 0.000 0.488 271 Q N 1.047 120.991 119.800 0.239 0.000 2.224 271 Q HA -0.029 4.325 4.340 0.022 0.000 0.203 271 Q C 2.059 178.060 176.000 0.001 0.000 0.970 271 Q CA 1.379 57.303 55.803 0.200 0.000 0.865 271 Q CB -0.224 28.605 28.738 0.152 0.000 0.922 271 Q HN 0.712 nan 8.270 nan 0.000 0.445 272 E N -0.092 120.000 120.200 -0.181 0.000 2.268 272 E HA -0.138 4.225 4.350 0.022 0.000 0.195 272 E C 1.933 178.292 176.600 -0.402 0.000 0.995 272 E CA 1.403 57.405 56.400 -0.664 0.000 0.836 272 E CB -0.008 29.433 29.700 -0.432 0.000 0.763 272 E HN 0.480 nan 8.360 nan 0.000 0.491 273 T N -0.833 113.665 114.554 -0.093 0.000 2.977 273 T HA -0.081 4.282 4.350 0.022 0.000 0.271 273 T C 1.756 176.449 174.700 -0.012 0.000 1.105 273 T CA 0.631 62.724 62.100 -0.012 0.000 1.116 273 T CB -0.147 68.793 68.868 0.121 0.000 0.878 273 T HN 0.108 nan 8.240 nan 0.000 0.509 274 L N -0.487 120.769 121.223 0.056 0.000 2.446 274 L HA 0.185 4.538 4.340 0.022 0.000 0.219 274 L C 2.618 179.559 176.870 0.118 0.000 1.116 274 L CA 0.543 55.463 54.840 0.134 0.000 0.844 274 L CB -0.618 41.496 42.059 0.092 0.000 0.970 274 L HN 0.406 nan 8.230 nan 0.000 0.457 275 H N 1.219 120.241 119.070 -0.080 0.000 2.421 275 H HA -0.176 4.394 4.556 0.022 0.000 0.298 275 H C 2.029 177.274 175.328 -0.139 0.000 1.087 275 H CA 1.310 57.315 56.048 -0.072 0.000 1.330 275 H CB 0.134 29.867 29.762 -0.049 0.000 1.388 275 H HN 0.405 nan 8.280 nan 0.000 0.526 276 K N 0.698 121.003 120.400 -0.158 0.000 2.360 276 K HA -0.106 4.228 4.320 0.022 0.000 0.201 276 K C 0.844 177.254 176.600 -0.317 0.000 1.046 276 K CA 1.307 57.422 56.287 -0.287 0.000 0.945 276 K CB -0.048 32.194 32.500 -0.429 0.000 0.750 276 K HN 0.155 nan 8.250 nan 0.000 0.464 277 F N 1.332 121.247 119.950 -0.058 0.000 2.754 277 F HA 0.339 4.880 4.527 0.023 0.000 0.297 277 F C 1.142 176.886 175.800 -0.094 0.000 1.122 277 F CA -0.605 57.327 58.000 -0.114 0.000 1.400 277 F CB 0.117 39.034 39.000 -0.140 0.000 1.117 277 F HN 0.059 nan 8.300 nan 0.000 0.587 278 A N -0.639 122.214 122.820 0.055 0.000 2.322 278 A HA 0.664 4.997 4.320 0.022 0.000 0.327 278 A C 0.458 177.933 177.584 -0.181 0.000 1.134 278 A CA -0.490 51.525 52.037 -0.036 0.000 0.831 278 A CB 0.462 19.472 19.000 0.018 0.000 1.288 278 A HN 0.012 nan 8.150 nan 0.000 0.472 279 S N 0.594 116.034 115.700 -0.433 0.000 2.606 279 S HA 0.266 4.749 4.470 0.022 0.000 0.257 279 S C 0.015 174.357 174.600 -0.431 0.000 1.327 279 S CA -0.274 57.513 58.200 -0.689 0.000 0.984 279 S CB 0.186 62.469 63.200 -1.529 0.000 0.941 279 S HN 0.546 nan 8.310 nan 0.000 0.576 280 K N 2.222 122.443 120.400 -0.299 0.000 2.138 280 K HA 0.485 4.818 4.320 0.022 0.000 0.263 280 K C -2.446 174.260 176.600 0.177 0.000 0.965 280 K CA -2.200 54.068 56.287 -0.031 0.000 0.868 280 K CB 0.758 33.226 32.500 -0.054 0.000 1.083 280 K HN 0.404 nan 8.250 nan 0.000 0.443 281 P HA 0.215 nan 4.420 nan 0.000 0.279 281 P C 0.194 177.531 177.300 0.062 0.000 1.252 281 P CA -0.396 62.747 63.100 0.072 0.000 0.811 281 P CB 0.997 32.709 31.700 0.019 0.000 1.035 282 A N 2.126 124.877 122.820 -0.115 0.000 1.978 282 A HA -0.193 4.140 4.320 0.022 0.000 0.220 282 A C 2.128 179.609 177.584 -0.172 0.000 1.170 282 A CA 2.289 54.155 52.037 -0.284 0.000 0.636 282 A CB -1.692 16.762 19.000 -0.910 0.000 0.810 282 A HN 0.684 nan 8.150 nan 0.000 0.448 283 S N -0.492 115.137 115.700 -0.118 0.000 2.469 283 S HA -0.162 4.322 4.470 0.022 0.000 0.238 283 S C 1.590 176.126 174.600 -0.107 0.000 0.998 283 S CA 1.566 59.717 58.200 -0.083 0.000 0.957 283 S CB -0.091 63.077 63.200 -0.054 0.000 0.764 283 S HN 0.682 nan 8.310 nan 0.000 0.514 284 E N 0.613 120.704 120.200 -0.182 0.000 2.206 284 E HA 0.233 4.596 4.350 0.022 0.000 0.195 284 E C 0.970 177.329 176.600 -0.401 0.000 0.935 284 E CA 0.467 56.646 56.400 -0.369 0.000 0.875 284 E CB -0.342 28.942 29.700 -0.693 0.000 0.841 284 E HN 0.528 nan 8.360 nan 0.000 0.477 285 F N 0.095 119.969 119.950 -0.126 0.000 2.749 285 F HA 0.318 4.858 4.527 0.022 0.000 0.300 285 F C 0.067 175.843 175.800 -0.039 0.000 1.103 285 F CA -0.133 57.709 58.000 -0.262 0.000 1.342 285 F CB 0.961 39.679 39.000 -0.470 0.000 1.098 285 F HN -0.200 nan 8.300 nan 0.000 0.586 286 V N 2.315 122.276 119.914 0.078 0.000 2.357 286 V HA 0.333 4.466 4.120 0.022 0.000 0.284 286 V C -0.292 175.825 176.094 0.039 0.000 1.018 286 V CA -0.942 61.391 62.300 0.054 0.000 0.841 286 V CB 1.290 33.102 31.823 -0.018 0.000 0.991 286 V HN -0.114 nan 8.190 nan 0.000 0.437 287 K N 5.400 125.824 120.400 0.041 0.000 2.206 287 K HA 0.615 4.948 4.320 0.022 0.000 0.264 287 K C -0.993 175.567 176.600 -0.066 0.000 0.967 287 K CA -0.629 55.657 56.287 -0.001 0.000 0.844 287 K CB 2.485 34.989 32.500 0.008 0.000 1.099 287 K HN 0.362 nan 8.250 nan 0.000 0.441 288 I N 4.605 125.142 120.570 -0.056 0.000 2.389 288 I HA 0.390 4.573 4.170 0.022 0.000 0.288 288 I C -0.119 175.971 176.117 -0.046 0.000 0.999 288 I CA -0.735 60.524 61.300 -0.069 0.000 1.129 288 I CB 0.972 38.962 38.000 -0.015 0.000 1.288 288 I HN 0.357 nan 8.210 nan 0.000 0.444 289 L N 5.301 126.483 121.223 -0.069 0.000 2.346 289 L HA 0.409 4.762 4.340 0.022 0.000 0.276 289 L C 1.250 178.100 176.870 -0.033 0.000 1.006 289 L CA -0.696 54.102 54.840 -0.070 0.000 0.817 289 L CB 2.169 44.139 42.059 -0.149 0.000 1.272 289 L HN 0.553 nan 8.230 nan 0.000 0.421 290 D N 0.480 120.876 120.400 -0.006 0.000 2.277 290 D HA -0.063 4.590 4.640 0.022 0.000 0.208 290 D C 0.504 176.816 176.300 0.020 0.000 0.962 290 D CA 0.822 54.836 54.000 0.022 0.000 0.865 290 D CB 0.382 41.198 40.800 0.028 0.000 0.939 290 D HN 0.642 nan 8.370 nan 0.000 0.510 291 T N -4.616 109.937 114.554 -0.002 0.000 2.816 291 T HA 0.401 4.765 4.350 0.022 0.000 0.299 291 T C 0.265 174.958 174.700 -0.011 0.000 1.230 291 T CA -0.819 61.310 62.100 0.048 0.000 1.007 291 T CB 0.392 69.314 68.868 0.090 0.000 1.289 291 T HN -0.189 nan 8.240 nan 0.000 0.508 292 F N 0.608 120.563 119.950 0.007 0.000 2.451 292 F HA 0.148 4.688 4.527 0.022 0.000 0.299 292 F C 2.250 178.038 175.800 -0.019 0.000 1.101 292 F CA 0.658 58.650 58.000 -0.014 0.000 1.436 292 F CB -0.514 38.482 39.000 -0.007 0.000 1.074 292 F HN 0.640 nan 8.300 nan 0.000 0.553 293 E N 0.009 120.298 120.200 0.150 0.000 2.268 293 E HA -0.135 4.229 4.350 0.022 0.000 0.195 293 E C 1.819 178.450 176.600 0.052 0.000 0.995 293 E CA 0.686 57.138 56.400 0.088 0.000 0.836 293 E CB -0.145 29.598 29.700 0.071 0.000 0.763 293 E HN 0.063 nan 8.360 nan 0.000 0.491 294 K N 0.236 120.647 120.400 0.019 0.000 2.504 294 K HA 0.020 4.353 4.320 0.022 0.000 0.195 294 K C 1.727 178.316 176.600 -0.019 0.000 1.036 294 K CA 0.324 56.610 56.287 -0.003 0.000 0.984 294 K CB -0.027 32.456 32.500 -0.028 0.000 0.788 294 K HN 0.259 nan 8.250 nan 0.000 0.488 295 L N 0.646 121.842 121.223 -0.046 0.000 2.131 295 L HA -0.177 4.177 4.340 0.022 0.000 0.210 295 L C 2.547 179.506 176.870 0.148 0.000 1.092 295 L CA 1.227 56.014 54.840 -0.088 0.000 0.759 295 L CB -0.281 41.684 42.059 -0.156 0.000 0.903 295 L HN 0.159 nan 8.230 nan 0.000 0.435 296 K N 0.035 120.518 120.400 0.139 0.000 2.026 296 K HA -0.203 4.131 4.320 0.022 0.000 0.208 296 K C 1.668 178.388 176.600 0.201 0.000 1.048 296 K CA 1.774 58.173 56.287 0.187 0.000 0.929 296 K CB 0.031 32.599 32.500 0.113 0.000 0.713 296 K HN 0.281 nan 8.250 nan 0.000 0.439 297 D N 0.693 121.165 120.400 0.119 0.000 2.178 297 D HA -0.153 4.500 4.640 0.022 0.000 0.202 297 D C 1.866 178.222 176.300 0.093 0.000 0.974 297 D CA 0.693 54.743 54.000 0.084 0.000 0.841 297 D CB -0.076 40.750 40.800 0.044 0.000 0.953 297 D HN 0.156 nan 8.370 nan 0.000 0.478 298 L N 0.232 121.525 121.223 0.118 0.000 2.093 298 L HA -0.078 4.275 4.340 0.022 0.000 0.208 298 L C 2.007 179.028 176.870 0.252 0.000 1.085 298 L CA 1.227 56.145 54.840 0.130 0.000 0.755 298 L CB -0.688 41.409 42.059 0.062 0.000 0.904 298 L HN -0.109 nan 8.230 nan 0.000 0.435 299 F N 0.174 120.266 119.950 0.237 0.000 2.134 299 F HA -0.176 4.364 4.527 0.022 0.000 0.299 299 F C 2.234 178.070 175.800 0.060 0.000 1.097 299 F CA 2.044 60.152 58.000 0.180 0.000 1.264 299 F CB -0.925 38.150 39.000 0.125 0.000 1.001 299 F HN 0.079 nan 8.300 nan 0.000 0.479 300 T N 0.001 114.496 114.554 -0.098 0.000 2.759 300 T HA -0.249 4.115 4.350 0.022 0.000 0.269 300 T C 1.872 176.456 174.700 -0.194 0.000 1.042 300 T CA 1.716 63.687 62.100 -0.215 0.000 1.140 300 T CB -0.394 68.445 68.868 -0.048 0.000 0.864 300 T HN 0.492 nan 8.240 nan 0.000 0.455 301 E N 0.607 120.751 120.200 -0.094 0.000 2.072 301 E HA -0.061 4.303 4.350 0.022 0.000 0.190 301 E C 2.155 178.698 176.600 -0.095 0.000 0.982 301 E CA 0.681 57.038 56.400 -0.071 0.000 0.803 301 E CB -0.155 29.531 29.700 -0.024 0.000 0.755 301 E HN 0.441 nan 8.360 nan 0.000 0.453 302 L N 0.605 121.771 121.223 -0.096 0.000 2.093 302 L HA -0.181 4.173 4.340 0.022 0.000 0.208 302 L C 2.798 179.563 176.870 -0.174 0.000 1.085 302 L CA 1.097 55.883 54.840 -0.090 0.000 0.755 302 L CB -0.437 41.627 42.059 0.008 0.000 0.904 302 L HN 0.244 nan 8.230 nan 0.000 0.435 303 Q N 0.309 119.891 119.800 -0.363 0.000 2.173 303 Q HA -0.270 4.083 4.340 0.022 0.000 0.208 303 Q C 2.185 178.068 176.000 -0.196 0.000 0.989 303 Q CA 1.832 57.399 55.803 -0.394 0.000 0.872 303 Q CB 0.049 28.433 28.738 -0.590 0.000 0.909 303 Q HN 0.484 nan 8.270 nan 0.000 0.420 304 K N 0.248 120.557 120.400 -0.151 0.000 2.057 304 K HA -0.097 4.236 4.320 0.022 0.000 0.206 304 K C 1.722 178.300 176.600 -0.038 0.000 1.050 304 K CA 0.980 57.217 56.287 -0.082 0.000 0.935 304 K CB -0.013 32.447 32.500 -0.067 0.000 0.715 304 K HN 0.070 nan 8.250 nan 0.000 0.439 305 K N 0.997 121.376 120.400 -0.035 0.000 2.585 305 K HA -0.032 4.301 4.320 0.022 0.000 0.194 305 K C 0.293 176.918 176.600 0.042 0.000 1.037 305 K CA 0.489 56.779 56.287 0.006 0.000 0.964 305 K CB -0.281 32.217 32.500 -0.004 0.000 0.787 305 K HN 0.199 nan 8.250 nan 0.000 0.488 306 I N 1.719 122.299 120.570 0.017 0.000 2.436 306 I HA -0.008 4.175 4.170 0.022 0.000 0.289 306 I C 0.172 176.344 176.117 0.091 0.000 1.083 306 I CA -0.420 60.904 61.300 0.040 0.000 1.372 306 I CB -0.072 37.914 38.000 -0.023 0.000 1.408 306 I HN -0.006 nan 8.210 nan 0.000 0.516 307 Y N 0.000 120.310 120.300 0.016 0.000 2.660 307 Y HA 0.000 4.563 4.550 0.022 0.000 0.201 307 Y CA 0.000 58.111 58.100 0.019 0.000 1.940 307 Y CB 0.000 38.474 38.460 0.024 0.000 1.050 307 Y HN 0.000 nan 8.280 nan 0.000 0.758