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 1n9z_1_A DATA FIRST_RESID 132 DATA SEQUENCE CSDIAFLIDG SGSIIPHDFR RMKEFVSTVM EQLKKSKTLF SLMQYSEEFR DATA SEQUENCE IHFTFKEFQN NPNPRSLVKP ITQLLGRTHT ATGIRKVVRE LFNITNGARK DATA SEQUENCE NAFKILVVIT DGEKFGDPLG YEDVIPEADR EGVIRYVIGV GDAFRSEKSR DATA SEQUENCE QELNTIASKP PRDHVFQVNN FEALKTIQNQ LREC 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 132 C HA 0.000 nan 4.460 nan 0.000 0.325 132 C C 0.000 175.036 174.990 0.076 0.000 1.270 132 C CA 0.000 59.025 59.018 0.011 0.000 1.963 132 C CB 0.000 27.775 27.740 0.059 0.000 2.134 133 S N 1.722 117.445 115.700 0.037 0.000 2.720 133 S HA 0.516 5.043 4.470 0.094 0.000 0.278 133 S C -2.231 172.329 174.600 -0.067 0.000 1.172 133 S CA -0.139 58.107 58.200 0.078 0.000 1.019 133 S CB 0.971 64.241 63.200 0.116 0.000 1.049 133 S HN 0.413 nan 8.310 nan 0.000 0.483 134 D N 3.409 123.780 120.400 -0.049 0.000 2.392 134 D HA 0.426 5.122 4.640 0.094 0.000 0.228 134 D C -0.700 175.747 176.300 0.245 0.000 1.074 134 D CA -0.163 53.741 54.000 -0.160 0.000 0.838 134 D CB 0.963 41.475 40.800 -0.479 0.000 1.067 134 D HN 0.331 nan 8.370 nan 0.000 0.511 135 I N 1.998 122.680 120.570 0.187 0.000 2.339 135 I HA 0.455 4.681 4.170 0.094 0.000 0.290 135 I C 0.318 176.541 176.117 0.177 0.000 0.994 135 I CA -0.643 60.794 61.300 0.228 0.000 1.191 135 I CB 1.680 39.785 38.000 0.175 0.000 1.343 135 I HN 0.246 nan 8.210 nan 0.000 0.458 136 A N 6.298 129.129 122.820 0.019 0.000 2.337 136 A HA 0.865 5.241 4.320 0.094 0.000 0.329 136 A C -1.120 176.286 177.584 -0.295 0.000 1.146 136 A CA -0.388 51.516 52.037 -0.221 0.000 0.800 136 A CB 0.527 19.263 19.000 -0.441 0.000 1.220 136 A HN 0.451 nan 8.150 nan 0.000 0.472 137 F N 1.203 121.143 119.950 -0.018 0.000 2.458 137 F HA 0.552 5.147 4.527 0.112 0.000 0.336 137 F C -0.179 175.626 175.800 0.008 0.000 1.114 137 F CA -0.654 57.361 58.000 0.025 0.000 0.987 137 F CB 2.049 41.047 39.000 -0.004 0.000 1.130 137 F HN 0.380 nan 8.300 nan 0.000 0.458 138 L N 6.519 127.891 121.223 0.249 0.000 2.318 138 L HA 0.599 4.996 4.340 0.094 0.000 0.277 138 L C -0.649 176.418 176.870 0.329 0.000 1.008 138 L CA -0.630 54.356 54.840 0.244 0.000 0.846 138 L CB 0.640 42.799 42.059 0.166 0.000 1.220 138 L HN 0.532 nan 8.230 nan 0.000 0.423 139 I N 0.541 121.299 120.570 0.314 0.000 2.377 139 I HA 0.478 4.705 4.170 0.094 0.000 0.293 139 I C -0.260 175.921 176.117 0.106 0.000 0.987 139 I CA -0.626 60.795 61.300 0.201 0.000 1.185 139 I CB 1.491 39.479 38.000 -0.019 0.000 1.341 139 I HN 0.449 nan 8.210 nan 0.000 0.455 140 D N 4.921 125.298 120.400 -0.037 0.000 2.412 140 D HA 0.123 4.819 4.640 0.094 0.000 0.257 140 D C 0.860 177.025 176.300 -0.224 0.000 1.217 140 D CA 0.380 54.075 54.000 -0.508 0.000 0.897 140 D CB 1.600 42.319 40.800 -0.135 0.000 1.132 140 D HN 0.914 nan 8.370 nan 0.000 0.493 141 G N 2.407 111.007 108.800 -0.335 0.000 3.192 141 G HA2 -0.027 3.989 3.960 0.094 0.000 0.239 141 G HA3 -0.027 3.989 3.960 0.094 0.000 0.239 141 G C 0.712 175.526 174.900 -0.142 0.000 1.084 141 G CA 0.100 45.177 45.100 -0.039 0.000 0.784 141 G HN 0.540 nan 8.290 nan 0.000 0.540 142 S N -0.121 115.462 115.700 -0.195 0.000 2.550 142 S HA 0.262 4.788 4.470 0.094 0.000 0.285 142 S C 1.910 176.475 174.600 -0.059 0.000 1.326 142 S CA 0.605 58.742 58.200 -0.105 0.000 1.037 142 S CB 1.033 64.200 63.200 -0.055 0.000 0.838 142 S HN 0.349 nan 8.310 nan 0.000 0.519 143 G N 1.404 110.182 108.800 -0.037 0.000 2.559 143 G HA2 -0.099 3.917 3.960 0.094 0.000 0.216 143 G HA3 -0.099 3.917 3.960 0.094 0.000 0.216 143 G C 1.480 176.369 174.900 -0.019 0.000 1.126 143 G CA 0.689 45.768 45.100 -0.035 0.000 0.778 143 G HN 1.028 nan 8.290 nan 0.000 0.543 144 S N -0.285 115.411 115.700 -0.005 0.000 2.470 144 S HA 0.198 4.724 4.470 0.094 0.000 0.225 144 S C 0.782 175.389 174.600 0.012 0.000 1.006 144 S CA -0.301 57.898 58.200 -0.002 0.000 0.934 144 S CB 0.094 63.295 63.200 0.002 0.000 0.778 144 S HN 0.013 nan 8.310 nan 0.000 0.517 145 I N 4.582 125.165 120.570 0.021 0.000 2.452 145 I HA 0.187 4.413 4.170 0.094 0.000 0.287 145 I C 0.296 176.447 176.117 0.058 0.000 1.079 145 I CA -1.294 60.039 61.300 0.055 0.000 1.387 145 I CB 0.449 38.509 38.000 0.100 0.000 1.404 145 I HN 0.352 nan 8.210 nan 0.000 0.522 146 I N 8.588 129.195 120.570 0.063 0.000 2.575 146 I HA 0.300 4.527 4.170 0.094 0.000 0.285 146 I C -1.853 174.336 176.117 0.119 0.000 1.085 146 I CA -2.221 59.120 61.300 0.068 0.000 1.403 146 I CB 0.454 38.482 38.000 0.047 0.000 1.409 146 I HN 0.352 nan 8.210 nan 0.000 0.557 147 P HA -0.283 nan 4.420 nan 0.000 0.218 147 P C 1.625 179.035 177.300 0.183 0.000 1.165 147 P CA 2.202 65.370 63.100 0.112 0.000 0.922 147 P CB -0.306 31.429 31.700 0.057 0.000 0.794 148 H N -0.054 119.054 119.070 0.063 0.000 2.321 148 H HA -0.183 4.431 4.556 0.096 0.000 0.295 148 H C 1.452 176.818 175.328 0.064 0.000 1.102 148 H CA 2.158 58.240 56.048 0.056 0.000 1.266 148 H CB -0.830 28.955 29.762 0.038 0.000 1.363 148 H HN 0.073 nan 8.280 nan 0.000 0.492 149 D N -0.512 120.098 120.400 0.350 0.000 2.264 149 D HA -0.121 4.575 4.640 0.094 0.000 0.208 149 D C 2.088 178.488 176.300 0.167 0.000 0.966 149 D CA 0.427 54.564 54.000 0.228 0.000 0.864 149 D CB -0.551 40.322 40.800 0.122 0.000 0.933 149 D HN 0.343 nan 8.370 nan 0.000 0.499 150 F N 1.789 121.763 119.950 0.041 0.000 2.206 150 F HA -0.039 4.482 4.527 -0.011 0.000 0.298 150 F C 2.234 178.025 175.800 -0.014 0.000 1.090 150 F CA 1.048 59.045 58.000 -0.005 0.000 1.323 150 F CB 0.140 39.127 39.000 -0.022 0.000 1.028 150 F HN -0.212 nan 8.300 nan 0.000 0.492 151 R N -0.325 120.252 120.500 0.128 0.000 2.075 151 R HA -0.156 4.240 4.340 0.094 0.000 0.232 151 R C 2.253 178.518 176.300 -0.058 0.000 1.126 151 R CA 1.398 57.502 56.100 0.008 0.000 0.963 151 R CB -0.500 29.787 30.300 -0.021 0.000 0.858 151 R HN 0.094 nan 8.270 nan 0.000 0.435 152 R N 1.225 121.729 120.500 0.006 0.000 2.105 152 R HA -0.056 4.341 4.340 0.094 0.000 0.239 152 R C 2.073 178.359 176.300 -0.022 0.000 1.135 152 R CA 1.680 57.801 56.100 0.036 0.000 0.967 152 R CB -0.274 30.114 30.300 0.147 0.000 0.861 152 R HN 0.196 nan 8.270 nan 0.000 0.442 153 M N -0.035 119.497 119.600 -0.113 0.000 2.086 153 M HA -0.147 4.389 4.480 0.094 0.000 0.261 153 M C 2.160 178.351 176.300 -0.181 0.000 1.067 153 M CA 1.748 56.943 55.300 -0.175 0.000 1.116 153 M CB -0.304 32.106 32.600 -0.317 0.000 1.348 153 M HN 0.030 nan 8.290 nan 0.000 0.407 154 K N 0.409 120.637 120.400 -0.287 0.000 2.063 154 K HA -0.193 4.184 4.320 0.094 0.000 0.208 154 K C 1.874 178.378 176.600 -0.159 0.000 1.048 154 K CA 1.572 57.700 56.287 -0.264 0.000 0.928 154 K CB -0.210 32.136 32.500 -0.257 0.000 0.713 154 K HN 0.427 nan 8.250 nan 0.000 0.442 155 E N -0.121 120.023 120.200 -0.094 0.000 2.038 155 E HA -0.220 4.186 4.350 0.094 0.000 0.195 155 E C 1.836 178.408 176.600 -0.047 0.000 1.000 155 E CA 1.396 57.764 56.400 -0.053 0.000 0.803 155 E CB -0.199 29.497 29.700 -0.007 0.000 0.750 155 E HN 0.223 nan 8.360 nan 0.000 0.448 156 F N 1.095 120.951 119.950 -0.156 0.000 2.069 156 F HA -0.270 4.307 4.527 0.083 0.000 0.298 156 F C 2.093 177.760 175.800 -0.223 0.000 1.113 156 F CA 1.394 59.300 58.000 -0.156 0.000 1.214 156 F CB -0.409 38.506 39.000 -0.142 0.000 0.978 156 F HN -0.171 nan 8.300 nan 0.000 0.474 157 V N -0.271 119.586 119.914 -0.094 0.000 2.287 157 V HA -0.342 3.835 4.120 0.094 0.000 0.248 157 V C 2.493 178.272 176.094 -0.526 0.000 1.053 157 V CA 2.180 64.138 62.300 -0.570 0.000 1.027 157 V CB -1.289 30.033 31.823 -0.834 0.000 0.646 157 V HN 0.396 nan 8.190 nan 0.000 0.447 158 S N -0.360 115.135 115.700 -0.342 0.000 2.368 158 S HA -0.212 4.314 4.470 0.094 0.000 0.225 158 S C 2.099 176.552 174.600 -0.246 0.000 1.030 158 S CA 1.954 59.999 58.200 -0.258 0.000 0.999 158 S CB -0.501 62.600 63.200 -0.165 0.000 0.844 158 S HN 0.690 nan 8.310 nan 0.000 0.459 159 T N 1.997 116.398 114.554 -0.256 0.000 2.720 159 T HA -0.075 4.331 4.350 0.094 0.000 0.268 159 T C 1.892 176.428 174.700 -0.275 0.000 1.037 159 T CA 1.198 63.156 62.100 -0.237 0.000 1.144 159 T CB -0.393 68.330 68.868 -0.243 0.000 0.864 159 T HN 0.164 nan 8.240 nan 0.000 0.444 160 V N 1.518 121.197 119.914 -0.392 0.000 2.270 160 V HA -0.170 4.006 4.120 0.094 0.000 0.245 160 V C 2.493 178.460 176.094 -0.213 0.000 1.043 160 V CA 1.700 63.828 62.300 -0.288 0.000 1.014 160 V CB -0.545 31.157 31.823 -0.202 0.000 0.645 160 V HN 0.506 nan 8.190 nan 0.000 0.447 161 M N -0.895 118.471 119.600 -0.390 0.000 2.108 161 M HA -0.199 4.337 4.480 0.094 0.000 0.261 161 M C 2.247 178.501 176.300 -0.076 0.000 1.066 161 M CA 1.763 56.772 55.300 -0.485 0.000 1.107 161 M CB -0.600 31.651 32.600 -0.581 0.000 1.356 161 M HN 0.368 nan 8.290 nan 0.000 0.406 162 E N 0.225 120.374 120.200 -0.086 0.000 2.007 162 E HA -0.198 4.208 4.350 0.094 0.000 0.194 162 E C 2.076 178.685 176.600 0.016 0.000 0.999 162 E CA 1.177 57.567 56.400 -0.018 0.000 0.811 162 E CB -0.398 29.273 29.700 -0.050 0.000 0.762 162 E HN 0.478 nan 8.360 nan 0.000 0.450 163 Q N 0.137 119.928 119.800 -0.015 0.000 2.297 163 Q HA -0.064 4.332 4.340 0.094 0.000 0.208 163 Q C 1.596 177.628 176.000 0.053 0.000 0.981 163 Q CA 0.643 56.448 55.803 0.003 0.000 0.876 163 Q CB -0.064 28.657 28.738 -0.029 0.000 0.921 163 Q HN 0.287 nan 8.270 nan 0.000 0.446 164 L N 1.199 122.489 121.223 0.111 0.000 2.928 164 L HA 0.126 4.523 4.340 0.094 0.000 0.236 164 L C 0.470 177.480 176.870 0.234 0.000 1.290 164 L CA -0.341 54.617 54.840 0.197 0.000 1.099 164 L CB -0.117 42.159 42.059 0.362 0.000 1.437 164 L HN -0.093 nan 8.230 nan 0.000 0.493 165 K N 2.725 123.225 120.400 0.166 0.000 1.875 165 K HA -0.186 4.190 4.320 0.094 0.000 0.226 165 K C 1.184 177.879 176.600 0.159 0.000 1.248 165 K CA 0.250 56.629 56.287 0.155 0.000 1.460 165 K CB -0.238 32.316 32.500 0.090 0.000 0.820 165 K HN 0.380 nan 8.250 nan 0.000 0.393 166 K N 0.999 121.539 120.400 0.233 0.000 2.609 166 K HA -0.397 3.979 4.320 0.094 0.000 0.107 166 K C 0.996 177.658 176.600 0.103 0.000 0.672 166 K CA 1.292 57.686 56.287 0.179 0.000 0.841 166 K CB -1.095 31.546 32.500 0.235 0.000 0.258 166 K HN 0.518 nan 8.250 nan 0.000 1.066 167 S N -1.264 114.485 115.700 0.082 0.000 1.929 167 S HA -0.175 4.351 4.470 0.094 0.000 0.234 167 S C 0.475 175.100 174.600 0.041 0.000 1.022 167 S CA 1.984 60.214 58.200 0.050 0.000 1.520 167 S CB -0.881 62.345 63.200 0.043 0.000 1.942 167 S HN 0.644 nan 8.310 nan 0.000 0.555 168 K N 1.076 121.502 120.400 0.044 0.000 2.702 168 K HA 0.446 4.822 4.320 0.094 0.000 0.182 168 K C -1.064 175.532 176.600 -0.007 0.000 1.167 168 K CA 0.542 56.843 56.287 0.023 0.000 1.128 168 K CB 1.347 33.864 32.500 0.028 0.000 0.838 168 K HN 0.340 nan 8.250 nan 0.000 0.491 169 T N 0.114 114.656 114.554 -0.021 0.000 3.105 169 T HA 0.514 4.921 4.350 0.094 0.000 0.321 169 T C -1.130 173.416 174.700 -0.256 0.000 1.135 169 T CA -0.597 61.394 62.100 -0.180 0.000 1.053 169 T CB 1.590 70.318 68.868 -0.233 0.000 1.133 169 T HN -0.066 nan 8.240 nan 0.000 0.463 170 L N 2.572 123.558 121.223 -0.395 0.000 2.322 170 L HA 0.802 5.199 4.340 0.094 0.000 0.269 170 L C -1.191 175.281 176.870 -0.663 0.000 1.012 170 L CA -0.957 53.737 54.840 -0.242 0.000 0.815 170 L CB 1.387 43.488 42.059 0.070 0.000 1.295 170 L HN 0.547 nan 8.230 nan 0.000 0.438 171 F N -0.291 119.554 119.950 -0.175 0.000 2.588 171 F HA 0.643 5.230 4.527 0.099 0.000 0.314 171 F C 0.122 175.984 175.800 0.104 0.000 1.069 171 F CA -0.613 57.381 58.000 -0.009 0.000 0.931 171 F CB 2.246 41.115 39.000 -0.218 0.000 1.260 171 F HN 0.280 nan 8.300 nan 0.000 0.465 172 S N 1.696 117.379 115.700 -0.029 0.000 2.588 172 S HA 0.902 5.428 4.470 0.094 0.000 0.275 172 S C -1.952 172.278 174.600 -0.616 0.000 1.130 172 S CA -0.548 57.292 58.200 -0.600 0.000 0.855 172 S CB 1.600 63.996 63.200 -1.340 0.000 1.116 172 S HN 0.757 nan 8.310 nan 0.000 0.472 173 L N 3.245 123.924 121.223 -0.906 0.000 2.556 173 L HA 0.735 5.132 4.340 0.094 0.000 0.257 173 L C -1.595 175.102 176.870 -0.288 0.000 0.955 173 L CA -0.452 54.067 54.840 -0.535 0.000 0.850 173 L CB 1.989 43.595 42.059 -0.754 0.000 1.398 173 L HN 0.890 nan 8.230 nan 0.000 0.412 174 M N 3.652 123.229 119.600 -0.039 0.000 2.421 174 M HA 0.392 4.929 4.480 0.094 0.000 0.287 174 M C -1.956 174.493 176.300 0.249 0.000 1.183 174 M CA -0.354 55.026 55.300 0.133 0.000 0.916 174 M CB 2.341 35.000 32.600 0.099 0.000 1.701 174 M HN 0.783 nan 8.290 nan 0.000 0.470 175 Q N 3.120 123.126 119.800 0.344 0.000 2.248 175 Q HA 0.655 5.052 4.340 0.094 0.000 0.263 175 Q C -2.146 174.077 176.000 0.371 0.000 1.007 175 Q CA -0.592 55.407 55.803 0.327 0.000 0.877 175 Q CB 2.192 31.125 28.738 0.325 0.000 1.315 175 Q HN 0.698 nan 8.270 nan 0.000 0.454 176 Y N -1.305 119.065 120.300 0.118 0.000 2.581 176 Y HA 0.681 5.288 4.550 0.094 0.000 0.337 176 Y C -1.133 174.706 175.900 -0.102 0.000 1.108 176 Y CA -0.715 57.363 58.100 -0.036 0.000 1.033 176 Y CB 1.293 39.788 38.460 0.058 0.000 1.318 176 Y HN 0.568 nan 8.280 nan 0.000 0.459 177 S N 0.790 116.349 115.700 -0.234 0.000 3.881 177 S HA 0.166 4.692 4.470 0.094 0.000 0.189 177 S C 0.272 174.620 174.600 -0.421 0.000 1.135 177 S CA 0.044 58.085 58.200 -0.265 0.000 1.435 177 S CB 0.047 63.101 63.200 -0.243 0.000 1.506 177 S HN 0.754 nan 8.310 nan 0.000 0.814 178 E N 1.607 121.447 120.200 -0.601 0.000 2.460 178 E HA 0.207 4.613 4.350 0.094 0.000 0.200 178 E C 0.128 176.219 176.600 -0.849 0.000 1.011 178 E CA 0.018 55.772 56.400 -1.077 0.000 0.912 178 E CB -0.008 29.306 29.700 -0.643 0.000 0.953 178 E HN 0.658 nan 8.360 nan 0.000 0.494 179 E N 0.290 120.054 120.200 -0.726 0.000 2.281 179 E HA 0.586 4.992 4.350 0.094 0.000 0.262 179 E C -0.979 175.142 176.600 -0.800 0.000 0.933 179 E CA -1.025 55.041 56.400 -0.558 0.000 0.809 179 E CB 1.201 30.773 29.700 -0.213 0.000 1.242 179 E HN -0.067 nan 8.360 nan 0.000 0.418 180 F N -0.104 119.868 119.950 0.038 0.000 2.551 180 F HA 0.604 5.185 4.527 0.090 0.000 0.316 180 F C -0.095 175.729 175.800 0.039 0.000 1.089 180 F CA -1.088 56.959 58.000 0.079 0.000 0.915 180 F CB 2.296 41.337 39.000 0.068 0.000 1.186 180 F HN 0.262 nan 8.300 nan 0.000 0.456 181 R N 2.041 122.669 120.500 0.214 0.000 2.575 181 R HA 0.634 5.030 4.340 0.094 0.000 0.293 181 R C -1.471 174.856 176.300 0.046 0.000 0.983 181 R CA -0.508 55.623 56.100 0.052 0.000 0.887 181 R CB 1.518 31.781 30.300 -0.062 0.000 1.184 181 R HN 0.654 nan 8.270 nan 0.000 0.445 182 I N 4.338 124.885 120.570 -0.038 0.000 2.297 182 I HA 0.192 4.418 4.170 0.094 0.000 0.291 182 I C 0.490 176.544 176.117 -0.105 0.000 1.033 182 I CA -0.349 60.926 61.300 -0.042 0.000 1.253 182 I CB 1.258 39.233 38.000 -0.042 0.000 1.396 182 I HN 0.751 nan 8.210 nan 0.000 0.476 183 H N 5.858 124.920 119.070 -0.013 0.000 2.415 183 H HA 0.144 4.793 4.556 0.154 0.000 0.297 183 H C -0.435 175.023 175.328 0.217 0.000 1.048 183 H CA 1.328 57.431 56.048 0.092 0.000 1.365 183 H CB 0.213 30.049 29.762 0.124 0.000 1.421 183 H HN 0.580 nan 8.280 nan 0.000 0.533 184 F N -1.485 118.548 119.950 0.139 0.000 2.628 184 F HA 0.512 5.059 4.527 0.032 0.000 0.309 184 F C -0.601 175.210 175.800 0.019 0.000 1.108 184 F CA -1.360 56.699 58.000 0.099 0.000 0.971 184 F CB 0.858 39.952 39.000 0.157 0.000 1.279 184 F HN -0.122 nan 8.300 nan 0.000 0.441 185 T N -1.094 113.590 114.554 0.216 0.000 2.936 185 T HA 0.453 4.859 4.350 0.094 0.000 0.282 185 T C 0.512 175.317 174.700 0.175 0.000 1.003 185 T CA -0.443 61.667 62.100 0.016 0.000 1.005 185 T CB 1.000 69.893 68.868 0.042 0.000 1.097 185 T HN 0.491 nan 8.240 nan 0.000 0.532 186 F N 0.489 120.553 119.950 0.190 0.000 2.126 186 F HA 0.060 4.650 4.527 0.105 0.000 0.299 186 F C 2.603 178.556 175.800 0.256 0.000 1.096 186 F CA 1.249 59.387 58.000 0.229 0.000 1.255 186 F CB -0.737 38.328 39.000 0.108 0.000 0.997 186 F HN 0.597 nan 8.300 nan 0.000 0.479 187 K N 0.195 120.803 120.400 0.348 0.000 2.009 187 K HA -0.226 4.150 4.320 0.094 0.000 0.210 187 K C 2.021 178.746 176.600 0.209 0.000 1.049 187 K CA 2.027 58.452 56.287 0.230 0.000 0.929 187 K CB -0.322 32.273 32.500 0.160 0.000 0.714 187 K HN 0.291 nan 8.250 nan 0.000 0.440 188 E N -0.399 119.936 120.200 0.225 0.000 2.153 188 E HA -0.189 4.217 4.350 0.094 0.000 0.194 188 E C 1.757 178.473 176.600 0.193 0.000 0.988 188 E CA 0.933 57.446 56.400 0.188 0.000 0.811 188 E CB -0.099 29.730 29.700 0.216 0.000 0.746 188 E HN 0.259 nan 8.360 nan 0.000 0.466 189 F N 1.633 121.693 119.950 0.183 0.000 2.206 189 F HA -0.149 4.428 4.527 0.083 0.000 0.298 189 F C 2.346 178.217 175.800 0.118 0.000 1.090 189 F CA 1.488 59.571 58.000 0.138 0.000 1.323 189 F CB -0.025 39.165 39.000 0.317 0.000 1.028 189 F HN -0.099 nan 8.300 nan 0.000 0.492 190 Q N 0.316 120.160 119.800 0.074 0.000 2.046 190 Q HA -0.240 4.156 4.340 0.094 0.000 0.200 190 Q C 2.094 178.028 176.000 -0.110 0.000 0.975 190 Q CA 1.831 57.606 55.803 -0.046 0.000 0.836 190 Q CB -0.397 28.407 28.738 0.110 0.000 0.896 190 Q HN 0.531 nan 8.270 nan 0.000 0.428 191 N N 0.694 119.371 118.700 -0.038 0.000 2.043 191 N HA -0.201 4.596 4.740 0.094 0.000 0.193 191 N C -0.046 175.407 175.510 -0.095 0.000 1.037 191 N CA 1.626 54.652 53.050 -0.040 0.000 0.851 191 N CB -0.021 38.468 38.487 0.003 0.000 1.027 191 N HN 0.158 nan 8.380 nan 0.000 0.422 192 N N -0.552 118.068 118.700 -0.133 0.000 2.623 192 N HA 0.303 5.099 4.740 0.094 0.000 0.256 192 N C -2.827 172.484 175.510 -0.331 0.000 1.045 192 N CA -2.178 50.769 53.050 -0.171 0.000 0.863 192 N CB 1.814 40.243 38.487 -0.096 0.000 1.182 192 N HN 0.095 nan 8.380 nan 0.000 0.523 193 P HA 0.178 nan 4.420 nan 0.000 0.220 193 P C -0.884 176.258 177.300 -0.264 0.000 1.793 193 P CA -0.219 62.431 63.100 -0.750 0.000 0.917 193 P CB -0.426 30.824 31.700 -0.750 0.000 1.755 194 N N 1.685 120.291 118.700 -0.156 0.000 2.609 194 N HA 0.222 5.018 4.740 0.094 0.000 0.234 194 N C -1.750 173.735 175.510 -0.042 0.000 1.001 194 N CA -2.544 50.466 53.050 -0.065 0.000 0.926 194 N CB 0.805 39.251 38.487 -0.068 0.000 1.130 194 N HN -0.100 nan 8.380 nan 0.000 0.510 195 P HA -0.278 nan 4.420 nan 0.000 0.205 195 P C 1.339 178.595 177.300 -0.073 0.000 1.046 195 P CA 1.192 64.272 63.100 -0.034 0.000 0.968 195 P CB 0.194 31.880 31.700 -0.024 0.000 0.753 196 R N -0.311 120.156 120.500 -0.056 0.000 2.198 196 R HA -0.182 4.215 4.340 0.094 0.000 0.258 196 R C 2.276 178.549 176.300 -0.044 0.000 1.173 196 R CA 2.085 58.155 56.100 -0.050 0.000 0.991 196 R CB -1.348 28.929 30.300 -0.038 0.000 0.879 196 R HN 0.195 nan 8.270 nan 0.000 0.460 197 S N -0.561 115.110 115.700 -0.049 0.000 2.558 197 S HA 0.128 4.655 4.470 0.094 0.000 0.217 197 S C 1.748 176.317 174.600 -0.053 0.000 0.975 197 S CA -0.008 58.167 58.200 -0.041 0.000 0.912 197 S CB 0.226 63.400 63.200 -0.043 0.000 0.776 197 S HN 0.300 nan 8.310 nan 0.000 0.526 198 L N -0.169 120.992 121.223 -0.104 0.000 2.425 198 L HA 0.214 4.611 4.340 0.094 0.000 0.215 198 L C 2.019 178.891 176.870 0.003 0.000 1.065 198 L CA 0.323 55.071 54.840 -0.154 0.000 0.842 198 L CB -0.063 41.647 42.059 -0.582 0.000 1.033 198 L HN 0.169 nan 8.230 nan 0.000 0.474 199 V N -0.059 119.848 119.914 -0.012 0.000 2.426 199 V HA -0.165 4.011 4.120 0.094 0.000 0.242 199 V C 2.454 178.557 176.094 0.015 0.000 1.036 199 V CA 1.242 63.555 62.300 0.022 0.000 1.044 199 V CB -0.316 31.478 31.823 -0.048 0.000 0.688 199 V HN 0.355 nan 8.190 nan 0.000 0.462 200 K N 0.499 120.902 120.400 0.005 0.000 2.077 200 K HA -0.265 4.111 4.320 0.094 0.000 0.213 200 K C 0.021 176.650 176.600 0.048 0.000 1.051 200 K CA 2.466 58.763 56.287 0.016 0.000 0.929 200 K CB -1.343 31.162 32.500 0.008 0.000 0.715 200 K HN 0.376 nan 8.250 nan 0.000 0.451 201 P HA -0.137 nan 4.420 nan 0.000 0.214 201 P C 0.114 177.493 177.300 0.132 0.000 1.163 201 P CA 1.038 64.197 63.100 0.098 0.000 0.889 201 P CB -0.170 31.603 31.700 0.122 0.000 0.790 202 I N 0.769 121.429 120.570 0.150 0.000 3.298 202 I HA -0.152 4.074 4.170 0.094 0.000 0.327 202 I C 0.884 177.120 176.117 0.198 0.000 1.247 202 I CA 0.490 61.863 61.300 0.122 0.000 1.416 202 I CB -1.115 36.777 38.000 -0.179 0.000 1.360 202 I HN 0.129 nan 8.210 nan 0.000 0.507 203 T N 2.784 117.447 114.554 0.182 0.000 2.945 203 T HA 0.325 4.731 4.350 0.094 0.000 0.286 203 T C -0.364 174.253 174.700 -0.138 0.000 1.025 203 T CA -0.975 61.150 62.100 0.042 0.000 1.039 203 T CB 1.851 70.726 68.868 0.011 0.000 1.068 203 T HN 0.592 nan 8.240 nan 0.000 0.497 204 Q N 1.072 120.554 119.800 -0.530 0.000 2.296 204 Q HA 0.282 4.678 4.340 0.094 0.000 0.262 204 Q C 0.781 176.570 176.000 -0.353 0.000 0.981 204 Q CA -0.369 54.946 55.803 -0.814 0.000 0.905 204 Q CB 0.749 28.808 28.738 -1.133 0.000 1.186 204 Q HN 0.729 nan 8.270 nan 0.000 0.399 205 L N 3.540 124.619 121.223 -0.240 0.000 2.027 205 L HA -0.119 4.278 4.340 0.094 0.000 0.206 205 L C 0.215 176.997 176.870 -0.147 0.000 1.074 205 L CA 0.435 55.194 54.840 -0.134 0.000 0.745 205 L CB -0.108 41.897 42.059 -0.091 0.000 0.898 205 L HN 0.596 nan 8.230 nan 0.000 0.433 206 L N -2.121 118.997 121.223 -0.175 0.000 0.595 206 L HA -0.034 4.362 4.340 0.094 0.000 0.356 206 L C 0.389 177.196 176.870 -0.104 0.000 0.981 206 L CA 1.388 56.149 54.840 -0.132 0.000 1.223 206 L CB -1.906 40.085 42.059 -0.113 0.000 0.042 206 L HN 0.547 nan 8.230 nan 0.000 0.093 207 G N -0.435 108.326 108.800 -0.065 0.000 2.451 207 G HA2 -0.062 3.954 3.960 0.094 0.000 0.208 207 G HA3 -0.062 3.954 3.960 0.094 0.000 0.208 207 G C -0.178 174.727 174.900 0.009 0.000 1.248 207 G CA -0.098 44.980 45.100 -0.037 0.000 0.989 207 G HN 0.728 nan 8.290 nan 0.000 0.559 208 R N -0.329 120.185 120.500 0.025 0.000 2.896 208 R HA 0.526 4.922 4.340 0.094 0.000 0.283 208 R C 0.158 176.554 176.300 0.160 0.000 1.201 208 R CA 0.734 56.928 56.100 0.157 0.000 1.178 208 R CB -0.618 29.778 30.300 0.160 0.000 1.152 208 R HN 0.682 nan 8.270 nan 0.000 0.590 209 T N 1.390 116.150 114.554 0.342 0.000 3.064 209 T HA 0.201 4.607 4.350 0.094 0.000 0.367 209 T C -0.771 174.257 174.700 0.546 0.000 1.202 209 T CA -0.515 61.820 62.100 0.392 0.000 1.133 209 T CB 0.091 69.159 68.868 0.333 0.000 1.074 209 T HN 0.302 nan 8.240 nan 0.000 0.519 210 H N 1.654 120.907 119.070 0.304 0.000 2.553 210 H HA 0.272 4.886 4.556 0.096 0.000 0.222 210 H C 1.593 176.996 175.328 0.125 0.000 1.779 210 H CA -0.778 55.386 56.048 0.193 0.000 1.241 210 H CB -0.232 29.626 29.762 0.160 0.000 1.647 210 H HN 0.441 nan 8.280 nan 0.000 0.523 211 T N -0.491 114.160 114.554 0.162 0.000 2.652 211 T HA -0.229 4.177 4.350 0.094 0.000 0.267 211 T C 2.428 177.116 174.700 -0.019 0.000 1.039 211 T CA 1.481 63.509 62.100 -0.121 0.000 1.153 211 T CB -0.125 68.888 68.868 0.242 0.000 0.863 211 T HN 0.594 nan 8.240 nan 0.000 0.428 212 A N 1.639 124.451 122.820 -0.014 0.000 1.873 212 A HA -0.182 4.194 4.320 0.094 0.000 0.218 212 A C 2.589 180.172 177.584 -0.001 0.000 1.193 212 A CA 2.318 54.343 52.037 -0.021 0.000 0.629 212 A CB -1.480 17.376 19.000 -0.241 0.000 0.826 212 A HN 0.494 nan 8.150 nan 0.000 0.447 213 T N -0.296 114.276 114.554 0.030 0.000 2.881 213 T HA -0.012 4.394 4.350 0.094 0.000 0.270 213 T C 1.867 176.528 174.700 -0.064 0.000 1.068 213 T CA 1.259 63.367 62.100 0.013 0.000 1.131 213 T CB -0.507 68.467 68.868 0.177 0.000 0.871 213 T HN 0.623 nan 8.240 nan 0.000 0.479 214 G N 1.481 110.323 108.800 0.070 0.000 2.418 214 G HA2 -0.135 3.882 3.960 0.094 0.000 0.217 214 G HA3 -0.135 3.882 3.960 0.094 0.000 0.217 214 G C 1.482 176.343 174.900 -0.064 0.000 1.158 214 G CA 0.505 45.596 45.100 -0.014 0.000 0.771 214 G HN 0.497 nan 8.290 nan 0.000 0.545 215 I N 0.367 120.916 120.570 -0.036 0.000 2.142 215 I HA -0.185 4.041 4.170 0.094 0.000 0.240 215 I C 2.808 178.929 176.117 0.007 0.000 1.078 215 I CA 1.563 62.872 61.300 0.014 0.000 1.343 215 I CB -0.338 37.695 38.000 0.056 0.000 1.046 215 I HN 0.140 nan 8.210 nan 0.000 0.405 216 R N 1.896 122.382 120.500 -0.024 0.000 2.094 216 R HA -0.223 4.173 4.340 0.094 0.000 0.239 216 R C 2.220 178.486 176.300 -0.058 0.000 1.137 216 R CA 1.887 57.964 56.100 -0.037 0.000 0.943 216 R CB -0.198 30.065 30.300 -0.063 0.000 0.850 216 R HN 0.294 nan 8.270 nan 0.000 0.433 217 K N -0.038 120.279 120.400 -0.138 0.000 2.209 217 K HA -0.070 4.307 4.320 0.094 0.000 0.204 217 K C 2.008 178.565 176.600 -0.071 0.000 1.048 217 K CA 1.289 57.474 56.287 -0.169 0.000 0.940 217 K CB 0.062 32.335 32.500 -0.379 0.000 0.729 217 K HN 0.092 nan 8.250 nan 0.000 0.451 218 V N 1.295 121.198 119.914 -0.019 0.000 2.453 218 V HA -0.184 3.992 4.120 0.094 0.000 0.247 218 V C 2.309 178.490 176.094 0.145 0.000 1.048 218 V CA 1.688 64.005 62.300 0.028 0.000 1.049 218 V CB -0.130 31.732 31.823 0.065 0.000 0.672 218 V HN 0.253 nan 8.190 nan 0.000 0.457 219 V N -1.051 118.978 119.914 0.191 0.000 2.719 219 V HA -0.072 4.104 4.120 0.094 0.000 0.252 219 V C 2.213 178.416 176.094 0.182 0.000 1.065 219 V CA 1.501 63.969 62.300 0.280 0.000 1.086 219 V CB -0.769 31.141 31.823 0.145 0.000 0.700 219 V HN 0.441 nan 8.190 nan 0.000 0.467 220 R N -0.123 120.428 120.500 0.084 0.000 2.246 220 R HA 0.209 4.605 4.340 0.094 0.000 0.199 220 R C 2.011 178.334 176.300 0.039 0.000 0.984 220 R CA 1.123 57.252 56.100 0.048 0.000 1.015 220 R CB 0.107 30.408 30.300 0.002 0.000 0.930 220 R HN 0.634 nan 8.270 nan 0.000 0.475 221 E N -0.365 119.849 120.200 0.023 0.000 2.354 221 E HA 0.134 4.541 4.350 0.094 0.000 0.203 221 E C 1.692 178.283 176.600 -0.016 0.000 0.841 221 E CA -0.015 56.383 56.400 -0.004 0.000 1.046 221 E CB 0.476 30.152 29.700 -0.040 0.000 1.040 221 E HN 0.067 nan 8.360 nan 0.000 0.504 222 L N 0.105 121.283 121.223 -0.074 0.000 2.102 222 L HA 0.063 4.459 4.340 0.094 0.000 0.202 222 L C 0.778 177.606 176.870 -0.070 0.000 1.076 222 L CA 0.705 55.401 54.840 -0.240 0.000 0.761 222 L CB -0.027 41.753 42.059 -0.466 0.000 0.921 222 L HN 0.096 nan 8.230 nan 0.000 0.444 223 F N 1.417 121.478 119.950 0.185 0.000 2.705 223 F HA 0.139 4.727 4.527 0.102 0.000 0.355 223 F C 0.639 176.529 175.800 0.150 0.000 1.172 223 F CA -0.129 58.026 58.000 0.258 0.000 1.332 223 F CB -0.811 38.287 39.000 0.162 0.000 1.621 223 F HN 0.053 nan 8.300 nan 0.000 0.605 224 N N 1.239 120.104 118.700 0.275 0.000 2.346 224 N HA 0.144 4.940 4.740 0.094 0.000 0.289 224 N C 0.919 176.526 175.510 0.162 0.000 1.027 224 N CA -0.326 52.826 53.050 0.170 0.000 0.864 224 N CB 1.413 39.965 38.487 0.108 0.000 1.370 224 N HN 0.405 nan 8.380 nan 0.000 0.481 225 I N 2.900 123.539 120.570 0.115 0.000 2.454 225 I HA -0.173 4.053 4.170 0.094 0.000 0.254 225 I C 1.653 177.820 176.117 0.083 0.000 1.156 225 I CA 1.527 62.882 61.300 0.091 0.000 1.433 225 I CB 0.145 38.178 38.000 0.056 0.000 1.082 225 I HN 0.680 nan 8.210 nan 0.000 0.432 226 T N -2.519 112.080 114.554 0.075 0.000 3.129 226 T HA 0.065 4.471 4.350 0.094 0.000 0.251 226 T C 1.175 175.920 174.700 0.074 0.000 1.117 226 T CA 0.490 62.628 62.100 0.063 0.000 1.034 226 T CB -0.311 68.585 68.868 0.047 0.000 0.968 226 T HN 0.297 nan 8.240 nan 0.000 0.526 227 N N -0.330 118.431 118.700 0.100 0.000 2.166 227 N HA 0.356 5.153 4.740 0.094 0.000 0.213 227 N C 1.246 176.861 175.510 0.176 0.000 1.222 227 N CA 0.764 53.878 53.050 0.107 0.000 0.900 227 N CB 1.127 39.658 38.487 0.074 0.000 1.055 227 N HN 0.557 nan 8.380 nan 0.000 0.515 228 G N -0.686 108.243 108.800 0.216 0.000 2.901 228 G HA2 -0.045 3.971 3.960 0.094 0.000 0.194 228 G HA3 -0.045 3.971 3.960 0.094 0.000 0.194 228 G C 0.244 175.292 174.900 0.246 0.000 1.020 228 G CA -0.078 45.196 45.100 0.290 0.000 0.787 228 G HN 0.457 nan 8.290 nan 0.000 0.477 229 A N 1.173 124.169 122.820 0.293 0.000 2.547 229 A HA 0.588 4.964 4.320 0.094 0.000 0.233 229 A C 0.851 178.413 177.584 -0.038 0.000 1.067 229 A CA 0.863 52.913 52.037 0.021 0.000 0.763 229 A CB 0.104 19.231 19.000 0.213 0.000 1.007 229 A HN 0.641 nan 8.150 nan 0.000 0.506 230 R N 0.485 120.908 120.500 -0.128 0.000 2.810 230 R HA 0.581 4.977 4.340 0.094 0.000 0.245 230 R C -0.257 175.996 176.300 -0.079 0.000 1.168 230 R CA -0.957 55.090 56.100 -0.089 0.000 1.096 230 R CB 1.040 31.269 30.300 -0.118 0.000 1.259 230 R HN 0.768 nan 8.270 nan 0.000 0.518 231 K N 0.427 120.780 120.400 -0.077 0.000 2.123 231 K HA 0.143 4.519 4.320 0.094 0.000 0.248 231 K C -0.071 176.450 176.600 -0.132 0.000 0.969 231 K CA -0.387 55.848 56.287 -0.086 0.000 0.882 231 K CB 0.747 33.210 32.500 -0.062 0.000 1.080 231 K HN 0.633 nan 8.250 nan 0.000 0.441 232 N N -1.173 117.428 118.700 -0.164 0.000 2.922 232 N HA -0.254 4.542 4.740 0.094 0.000 0.224 232 N C -0.457 174.818 175.510 -0.391 0.000 0.833 232 N CA 1.590 54.495 53.050 -0.242 0.000 1.103 232 N CB -1.421 36.958 38.487 -0.180 0.000 1.000 232 N HN 0.669 nan 8.380 nan 0.000 0.621 233 A N 0.508 123.149 122.820 -0.298 0.000 2.425 233 A HA 0.458 4.834 4.320 0.094 0.000 0.242 233 A C 0.279 177.633 177.584 -0.384 0.000 1.077 233 A CA -0.056 51.795 52.037 -0.310 0.000 0.781 233 A CB -0.043 18.849 19.000 -0.179 0.000 1.020 233 A HN 0.134 nan 8.150 nan 0.000 0.494 234 F N 0.649 120.566 119.950 -0.056 0.000 2.410 234 F HA 0.322 4.904 4.527 0.092 0.000 0.334 234 F C 0.985 176.750 175.800 -0.059 0.000 1.134 234 F CA 0.522 58.491 58.000 -0.052 0.000 1.227 234 F CB 1.030 40.020 39.000 -0.017 0.000 1.194 234 F HN 0.410 nan 8.300 nan 0.000 0.571 235 K N 3.894 124.326 120.400 0.055 0.000 2.265 235 K HA 0.512 4.888 4.320 0.094 0.000 0.267 235 K C -1.267 175.351 176.600 0.030 0.000 0.994 235 K CA -0.531 55.660 56.287 -0.161 0.000 0.860 235 K CB 1.449 33.499 32.500 -0.748 0.000 1.099 235 K HN 0.306 nan 8.250 nan 0.000 0.448 236 I N 4.504 125.236 120.570 0.269 0.000 2.411 236 I HA 0.229 4.456 4.170 0.094 0.000 0.284 236 I C -0.808 175.523 176.117 0.357 0.000 1.012 236 I CA -0.950 60.520 61.300 0.283 0.000 1.119 236 I CB 1.085 39.224 38.000 0.233 0.000 1.261 236 I HN 0.460 nan 8.210 nan 0.000 0.448 237 L N 8.426 129.834 121.223 0.308 0.000 2.265 237 L HA 0.534 4.930 4.340 0.094 0.000 0.289 237 L C -0.581 176.421 176.870 0.220 0.000 1.033 237 L CA -0.296 54.712 54.840 0.280 0.000 0.814 237 L CB 1.475 43.699 42.059 0.276 0.000 1.203 237 L HN 0.298 nan 8.230 nan 0.000 0.423 238 V N 6.220 126.204 119.914 0.117 0.000 2.347 238 V HA 0.441 4.618 4.120 0.094 0.000 0.280 238 V C -0.186 176.027 176.094 0.199 0.000 1.021 238 V CA -0.690 61.718 62.300 0.179 0.000 0.847 238 V CB 1.395 33.294 31.823 0.126 0.000 0.990 238 V HN 0.501 nan 8.190 nan 0.000 0.444 239 V N 6.856 126.882 119.914 0.185 0.000 2.370 239 V HA 0.514 4.690 4.120 0.094 0.000 0.283 239 V C -0.109 176.067 176.094 0.136 0.000 1.023 239 V CA -0.340 62.060 62.300 0.166 0.000 0.857 239 V CB 1.500 33.396 31.823 0.122 0.000 0.985 239 V HN 0.693 nan 8.190 nan 0.000 0.443 240 I N 4.431 125.084 120.570 0.138 0.000 2.404 240 I HA 0.768 4.994 4.170 0.094 0.000 0.293 240 I C 0.091 176.274 176.117 0.111 0.000 0.992 240 I CA -0.008 61.323 61.300 0.052 0.000 1.149 240 I CB 2.039 40.006 38.000 -0.054 0.000 1.315 240 I HN 0.718 nan 8.210 nan 0.000 0.446 241 T N 1.806 116.413 114.554 0.088 0.000 2.663 241 T HA 0.099 4.505 4.350 0.094 0.000 0.305 241 T C -0.713 174.035 174.700 0.080 0.000 1.660 241 T CA -0.479 61.690 62.100 0.115 0.000 0.976 241 T CB 1.319 70.320 68.868 0.221 0.000 1.705 241 T HN 0.749 nan 8.240 nan 0.000 0.494 242 D N -0.151 120.297 120.400 0.079 0.000 2.350 242 D HA 0.253 4.950 4.640 0.094 0.000 0.213 242 D C 1.410 177.732 176.300 0.036 0.000 1.031 242 D CA 1.019 55.053 54.000 0.056 0.000 0.861 242 D CB -0.326 40.504 40.800 0.050 0.000 0.926 242 D HN 1.426 nan 8.370 nan 0.000 0.520 243 G N 0.657 109.495 108.800 0.063 0.000 2.132 243 G HA2 -0.283 3.733 3.960 0.094 0.000 0.228 243 G HA3 -0.283 3.733 3.960 0.094 0.000 0.228 243 G C -0.134 174.816 174.900 0.084 0.000 1.000 243 G CA 0.141 45.267 45.100 0.043 0.000 0.693 243 G HN 0.504 nan 8.290 nan 0.000 0.515 244 E N 0.229 120.503 120.200 0.123 0.000 2.675 244 E HA 0.361 4.768 4.350 0.094 0.000 0.236 244 E C 0.337 177.057 176.600 0.200 0.000 1.059 244 E CA -0.712 55.767 56.400 0.131 0.000 0.775 244 E CB 0.342 30.083 29.700 0.070 0.000 1.356 244 E HN 0.320 nan 8.360 nan 0.000 0.403 245 K N 3.164 123.704 120.400 0.233 0.000 2.382 245 K HA 0.187 4.564 4.320 0.094 0.000 0.275 245 K C -1.131 175.619 176.600 0.250 0.000 1.009 245 K CA 0.070 56.491 56.287 0.224 0.000 0.970 245 K CB 0.476 33.032 32.500 0.093 0.000 0.934 245 K HN 0.298 nan 8.250 nan 0.000 0.479 246 F N 2.065 122.047 119.950 0.053 0.000 2.604 246 F HA 0.381 4.963 4.527 0.091 0.000 0.316 246 F C 0.385 176.192 175.800 0.011 0.000 1.136 246 F CA 0.151 58.165 58.000 0.023 0.000 0.989 246 F CB 1.713 40.742 39.000 0.048 0.000 1.258 246 F HN 0.721 nan 8.300 nan 0.000 0.451 247 G N 3.367 111.634 108.800 -0.889 0.000 2.205 247 G HA2 -0.258 3.758 3.960 0.094 0.000 0.261 247 G HA3 -0.258 3.758 3.960 0.094 0.000 0.261 247 G C -0.068 174.404 174.900 -0.714 0.000 0.980 247 G CA 0.263 44.909 45.100 -0.756 0.000 0.632 247 G HN 0.811 nan 8.290 nan 0.000 0.533 248 D N 1.412 121.354 120.400 -0.764 0.000 2.371 248 D HA 0.319 5.015 4.640 0.094 0.000 0.256 248 D C 0.184 176.226 176.300 -0.431 0.000 1.193 248 D CA -1.278 52.212 54.000 -0.850 0.000 0.881 248 D CB 1.373 41.880 40.800 -0.490 0.000 1.143 248 D HN 0.211 nan 8.370 nan 0.000 0.473 249 P HA -0.081 nan 4.420 nan 0.000 0.220 249 P C 0.559 177.770 177.300 -0.148 0.000 1.148 249 P CA 0.631 63.628 63.100 -0.173 0.000 0.803 249 P CB 0.459 32.102 31.700 -0.095 0.000 0.782 250 L N -0.213 120.915 121.223 -0.158 0.000 2.334 250 L HA 0.487 4.883 4.340 0.094 0.000 0.277 250 L C 1.126 177.865 176.870 -0.218 0.000 1.075 250 L CA -0.764 53.991 54.840 -0.142 0.000 0.804 250 L CB 1.148 43.144 42.059 -0.106 0.000 1.174 250 L HN -0.080 nan 8.230 nan 0.000 0.438 251 G N 0.227 108.917 108.800 -0.183 0.000 2.437 251 G HA2 0.280 4.296 3.960 0.094 0.000 0.319 251 G HA3 0.280 4.296 3.960 0.094 0.000 0.319 251 G C 0.025 174.806 174.900 -0.199 0.000 1.158 251 G CA -0.287 44.675 45.100 -0.231 0.000 0.899 251 G HN 0.541 nan 8.290 nan 0.000 0.502 252 Y N 0.232 120.518 120.300 -0.024 0.000 2.256 252 Y HA -0.145 4.460 4.550 0.091 0.000 0.288 252 Y C 2.882 178.766 175.900 -0.028 0.000 1.155 252 Y CA 1.510 59.595 58.100 -0.025 0.000 1.203 252 Y CB 0.079 38.524 38.460 -0.024 0.000 0.980 252 Y HN 0.649 nan 8.280 nan 0.000 0.530 253 E N -0.164 120.097 120.200 0.102 0.000 2.510 253 E HA -0.176 4.231 4.350 0.094 0.000 0.202 253 E C 0.180 176.792 176.600 0.020 0.000 1.072 253 E CA 1.216 57.645 56.400 0.049 0.000 0.883 253 E CB -0.274 29.442 29.700 0.026 0.000 0.818 253 E HN 0.514 nan 8.360 nan 0.000 0.548 254 D N 0.754 121.160 120.400 0.010 0.000 2.379 254 D HA 0.019 4.716 4.640 0.094 0.000 0.208 254 D C 1.692 177.993 176.300 0.001 0.000 1.065 254 D CA 0.782 54.778 54.000 -0.007 0.000 0.848 254 D CB 1.197 41.979 40.800 -0.029 0.000 0.949 254 D HN 0.308 nan 8.370 nan 0.000 0.509 255 V N -2.886 117.043 119.914 0.025 0.000 3.408 255 V HA 0.120 4.296 4.120 0.094 0.000 0.263 255 V C 1.843 177.954 176.094 0.029 0.000 1.503 255 V CA -0.191 62.125 62.300 0.026 0.000 1.046 255 V CB 0.192 32.037 31.823 0.037 0.000 0.851 255 V HN -0.134 nan 8.190 nan 0.000 0.435 256 I N 1.546 122.141 120.570 0.041 0.000 2.226 256 I HA -0.026 4.200 4.170 0.094 0.000 0.245 256 I C 0.068 176.180 176.117 -0.009 0.000 1.100 256 I CA 1.557 62.865 61.300 0.012 0.000 1.374 256 I CB -2.330 35.677 38.000 0.011 0.000 1.057 256 I HN 0.342 nan 8.210 nan 0.000 0.413 257 P HA -0.188 nan 4.420 nan 0.000 0.216 257 P C 1.635 178.924 177.300 -0.018 0.000 1.153 257 P CA 1.376 64.467 63.100 -0.015 0.000 0.848 257 P CB -0.021 31.673 31.700 -0.010 0.000 0.787 258 E N -0.241 119.951 120.200 -0.013 0.000 2.204 258 E HA -0.140 4.266 4.350 0.094 0.000 0.194 258 E C 1.829 178.417 176.600 -0.020 0.000 0.989 258 E CA 0.945 57.336 56.400 -0.014 0.000 0.824 258 E CB -0.495 29.200 29.700 -0.008 0.000 0.756 258 E HN 0.060 nan 8.360 nan 0.000 0.477 259 A N 1.308 124.116 122.820 -0.020 0.000 1.873 259 A HA -0.184 4.193 4.320 0.094 0.000 0.215 259 A C 1.834 179.386 177.584 -0.053 0.000 1.186 259 A CA 1.711 53.729 52.037 -0.032 0.000 0.616 259 A CB -0.424 18.562 19.000 -0.024 0.000 0.823 259 A HN 0.273 nan 8.150 nan 0.000 0.442 260 D N -0.866 119.505 120.400 -0.048 0.000 2.149 260 D HA -0.116 4.580 4.640 0.094 0.000 0.201 260 D C 2.078 178.350 176.300 -0.046 0.000 0.972 260 D CA 1.022 54.991 54.000 -0.052 0.000 0.835 260 D CB -0.351 40.419 40.800 -0.050 0.000 0.966 260 D HN 0.468 nan 8.370 nan 0.000 0.476 261 R N 0.898 121.375 120.500 -0.038 0.000 2.096 261 R HA -0.110 4.286 4.340 0.094 0.000 0.235 261 R C 1.046 177.321 176.300 -0.041 0.000 1.127 261 R CA 1.034 57.114 56.100 -0.033 0.000 0.968 261 R CB 0.169 30.454 30.300 -0.026 0.000 0.861 261 R HN 0.009 nan 8.270 nan 0.000 0.440 262 E N -0.532 119.637 120.200 -0.051 0.000 2.476 262 E HA 0.050 4.456 4.350 0.094 0.000 0.191 262 E C 0.719 177.256 176.600 -0.105 0.000 1.064 262 E CA 0.645 57.003 56.400 -0.070 0.000 0.866 262 E CB 0.520 30.180 29.700 -0.066 0.000 0.952 262 E HN 0.615 nan 8.360 nan 0.000 0.492 263 G N 1.238 109.987 108.800 -0.085 0.000 2.203 263 G HA2 -0.301 3.716 3.960 0.094 0.000 0.263 263 G HA3 -0.301 3.716 3.960 0.094 0.000 0.263 263 G C 0.448 175.279 174.900 -0.116 0.000 1.012 263 G CA 0.469 45.520 45.100 -0.081 0.000 0.749 263 G HN 0.209 nan 8.290 nan 0.000 0.512 264 V N 2.693 122.514 119.914 -0.155 0.000 2.415 264 V HA 0.241 4.417 4.120 0.094 0.000 0.267 264 V C 1.038 177.080 176.094 -0.087 0.000 1.042 264 V CA -0.654 61.530 62.300 -0.194 0.000 1.000 264 V CB 0.726 32.422 31.823 -0.211 0.000 1.015 264 V HN 0.277 nan 8.190 nan 0.000 0.478 265 I N 6.536 127.086 120.570 -0.033 0.000 2.496 265 I HA 0.337 4.563 4.170 0.094 0.000 0.285 265 I C 0.601 176.749 176.117 0.051 0.000 1.080 265 I CA 0.170 61.474 61.300 0.007 0.000 1.404 265 I CB 0.408 38.476 38.000 0.113 0.000 1.403 265 I HN 0.572 nan 8.210 nan 0.000 0.539 266 R N 5.951 126.416 120.500 -0.059 0.000 2.494 266 R HA 0.579 4.975 4.340 0.094 0.000 0.305 266 R C -1.372 174.888 176.300 -0.067 0.000 0.959 266 R CA -0.689 55.412 56.100 0.001 0.000 0.864 266 R CB 1.665 31.939 30.300 -0.044 0.000 1.159 266 R HN 0.377 nan 8.270 nan 0.000 0.446 267 Y N 0.625 121.026 120.300 0.169 0.000 2.509 267 Y HA 0.512 5.118 4.550 0.093 0.000 0.341 267 Y C -0.130 175.872 175.900 0.169 0.000 1.038 267 Y CA -0.846 57.398 58.100 0.240 0.000 1.089 267 Y CB 2.299 40.919 38.460 0.265 0.000 1.241 267 Y HN 0.184 nan 8.280 nan 0.000 0.468 268 V N 4.734 124.837 119.914 0.316 0.000 2.525 268 V HA 0.371 4.548 4.120 0.094 0.000 0.299 268 V C -0.952 175.274 176.094 0.220 0.000 1.034 268 V CA -0.785 61.630 62.300 0.190 0.000 0.863 268 V CB 1.716 33.585 31.823 0.076 0.000 0.999 268 V HN 0.468 nan 8.190 nan 0.000 0.423 269 I N 4.312 124.944 120.570 0.103 0.000 2.354 269 I HA 0.472 4.698 4.170 0.094 0.000 0.286 269 I C 0.827 176.971 176.117 0.045 0.000 1.007 269 I CA -0.070 61.233 61.300 0.005 0.000 1.167 269 I CB 1.301 39.049 38.000 -0.419 0.000 1.320 269 I HN 0.691 nan 8.210 nan 0.000 0.458 270 G N 5.947 114.873 108.800 0.211 0.000 2.338 270 G HA2 0.566 4.582 3.960 0.094 0.000 0.298 270 G HA3 0.566 4.582 3.960 0.094 0.000 0.298 270 G C -0.150 174.881 174.900 0.217 0.000 1.140 270 G CA -0.284 44.962 45.100 0.243 0.000 0.860 270 G HN 0.514 nan 8.290 nan 0.000 0.470 271 V N 0.802 120.787 119.914 0.119 0.000 3.181 271 V HA 0.983 5.159 4.120 0.094 0.000 0.314 271 V C 1.270 177.415 176.094 0.086 0.000 1.173 271 V CA 0.399 62.745 62.300 0.077 0.000 1.052 271 V CB 0.992 32.828 31.823 0.022 0.000 1.123 271 V HN 2.132 nan 8.190 nan 0.000 0.454 272 G N 1.502 110.335 108.800 0.054 0.000 2.651 272 G HA2 -0.354 3.662 3.960 0.094 0.000 0.315 272 G HA3 -0.354 3.662 3.960 0.094 0.000 0.315 272 G C 0.134 175.072 174.900 0.062 0.000 1.258 272 G CA 1.089 46.214 45.100 0.041 0.000 1.002 272 G HN 1.148 nan 8.290 nan 0.000 0.551 273 D N 1.884 122.314 120.400 0.050 0.000 2.323 273 D HA 0.492 5.188 4.640 0.094 0.000 0.239 273 D C 2.165 178.500 176.300 0.058 0.000 1.129 273 D CA 1.237 55.267 54.000 0.051 0.000 0.865 273 D CB -0.146 40.668 40.800 0.023 0.000 0.913 273 D HN 0.739 nan 8.370 nan 0.000 0.517 274 A N 0.271 123.142 122.820 0.085 0.000 1.884 274 A HA -0.231 4.145 4.320 0.094 0.000 0.219 274 A C 1.450 178.968 177.584 -0.110 0.000 1.197 274 A CA 1.289 53.333 52.037 0.011 0.000 0.637 274 A CB -0.706 18.343 19.000 0.080 0.000 0.827 274 A HN 0.289 nan 8.150 nan 0.000 0.450 275 F N -0.710 119.239 119.950 -0.002 0.000 2.789 275 F HA 0.164 4.745 4.527 0.091 0.000 0.300 275 F C 1.313 177.111 175.800 -0.002 0.000 1.132 275 F CA 0.348 58.346 58.000 -0.002 0.000 1.404 275 F CB 0.114 39.113 39.000 -0.001 0.000 1.114 275 F HN 0.047 nan 8.300 nan 0.000 0.584 276 R N 0.246 120.822 120.500 0.126 0.000 4.518 276 R HA 0.373 4.769 4.340 0.094 0.000 0.243 276 R C -0.265 176.052 176.300 0.028 0.000 1.720 276 R CA -0.041 56.102 56.100 0.072 0.000 1.526 276 R CB 0.093 30.428 30.300 0.058 0.000 1.425 276 R HN -0.002 nan 8.270 nan 0.000 0.787 277 S N -0.298 115.408 115.700 0.009 0.000 2.709 277 S HA -0.012 4.514 4.470 0.094 0.000 0.305 277 S C 0.008 174.587 174.600 -0.034 0.000 0.974 277 S CA -0.730 57.463 58.200 -0.012 0.000 0.837 277 S CB 1.028 64.218 63.200 -0.018 0.000 1.032 277 S HN 0.417 nan 8.310 nan 0.000 0.461 278 E N 3.684 123.869 120.200 -0.025 0.000 2.158 278 E HA 0.043 4.450 4.350 0.094 0.000 0.191 278 E C 1.747 178.322 176.600 -0.041 0.000 0.982 278 E CA 1.591 57.971 56.400 -0.033 0.000 0.823 278 E CB -0.051 29.639 29.700 -0.017 0.000 0.766 278 E HN 0.500 nan 8.360 nan 0.000 0.468 279 K N 0.862 121.245 120.400 -0.029 0.000 2.148 279 K HA -0.072 4.304 4.320 0.094 0.000 0.204 279 K C 1.917 178.499 176.600 -0.030 0.000 1.050 279 K CA 1.782 58.058 56.287 -0.019 0.000 0.942 279 K CB -0.464 32.034 32.500 -0.003 0.000 0.724 279 K HN 0.236 nan 8.250 nan 0.000 0.446 280 S N 0.493 116.162 115.700 -0.051 0.000 2.414 280 S HA 0.014 4.541 4.470 0.094 0.000 0.227 280 S C 2.114 176.619 174.600 -0.158 0.000 1.022 280 S CA 0.145 58.301 58.200 -0.074 0.000 0.958 280 S CB -0.205 62.953 63.200 -0.071 0.000 0.797 280 S HN 0.322 nan 8.310 nan 0.000 0.493 281 R N 0.699 121.082 120.500 -0.194 0.000 2.092 281 R HA 0.066 4.462 4.340 0.094 0.000 0.231 281 R C 2.476 178.660 176.300 -0.193 0.000 1.119 281 R CA 1.270 57.201 56.100 -0.280 0.000 0.970 281 R CB -0.267 29.901 30.300 -0.221 0.000 0.864 281 R HN 0.368 nan 8.270 nan 0.000 0.440 282 Q N 0.429 120.157 119.800 -0.120 0.000 2.291 282 Q HA -0.148 4.248 4.340 0.094 0.000 0.205 282 Q C 1.638 177.577 176.000 -0.103 0.000 0.970 282 Q CA 1.166 56.914 55.803 -0.092 0.000 0.876 282 Q CB 0.115 28.822 28.738 -0.051 0.000 0.935 282 Q HN 0.430 nan 8.270 nan 0.000 0.455 283 E N 0.050 120.191 120.200 -0.099 0.000 2.106 283 E HA -0.095 4.311 4.350 0.094 0.000 0.192 283 E C 1.932 178.395 176.600 -0.229 0.000 0.984 283 E CA 0.432 56.762 56.400 -0.118 0.000 0.806 283 E CB 0.086 29.781 29.700 -0.008 0.000 0.750 283 E HN 0.265 nan 8.360 nan 0.000 0.458 284 L N 0.521 121.624 121.223 -0.199 0.000 2.017 284 L HA -0.191 4.205 4.340 0.094 0.000 0.208 284 L C 2.121 178.882 176.870 -0.183 0.000 1.073 284 L CA 1.556 56.280 54.840 -0.194 0.000 0.745 284 L CB -0.666 41.257 42.059 -0.226 0.000 0.894 284 L HN 0.211 nan 8.230 nan 0.000 0.432 285 N N -0.820 117.780 118.700 -0.168 0.000 2.104 285 N HA -0.164 4.632 4.740 0.094 0.000 0.190 285 N C 1.677 177.090 175.510 -0.162 0.000 1.024 285 N CA 1.678 54.642 53.050 -0.143 0.000 0.853 285 N CB -0.140 38.278 38.487 -0.114 0.000 1.008 285 N HN 0.295 nan 8.380 nan 0.000 0.424 286 T N 1.386 115.825 114.554 -0.192 0.000 2.674 286 T HA -0.088 4.319 4.350 0.094 0.000 0.265 286 T C 2.011 176.544 174.700 -0.278 0.000 1.039 286 T CA 0.894 62.867 62.100 -0.213 0.000 1.150 286 T CB -0.290 68.439 68.868 -0.231 0.000 0.864 286 T HN 0.151 nan 8.240 nan 0.000 0.427 287 I N 1.290 121.620 120.570 -0.401 0.000 2.113 287 I HA -0.083 4.144 4.170 0.094 0.000 0.238 287 I C 1.659 177.657 176.117 -0.198 0.000 1.070 287 I CA 0.388 61.484 61.300 -0.339 0.000 1.332 287 I CB -0.555 37.248 38.000 -0.328 0.000 1.044 287 I HN 0.179 nan 8.210 nan 0.000 0.402 288 A N 0.548 123.262 122.820 -0.177 0.000 2.507 288 A HA 0.168 4.544 4.320 0.094 0.000 0.235 288 A C 0.543 177.964 177.584 -0.273 0.000 1.070 288 A CA 0.038 51.970 52.037 -0.174 0.000 0.768 288 A CB 0.047 18.979 19.000 -0.114 0.000 1.011 288 A HN 0.269 nan 8.150 nan 0.000 0.502 289 S N 0.727 116.154 115.700 -0.455 0.000 2.603 289 S HA 0.248 4.774 4.470 0.094 0.000 0.268 289 S C 0.262 174.388 174.600 -0.791 0.000 1.317 289 S CA -0.448 57.370 58.200 -0.637 0.000 1.012 289 S CB 0.465 63.197 63.200 -0.780 0.000 0.926 289 S HN 0.594 nan 8.310 nan 0.000 0.539 290 K N 2.420 122.527 120.400 -0.489 0.000 2.144 290 K HA 0.351 4.728 4.320 0.094 0.000 0.270 290 K C -2.532 173.983 176.600 -0.143 0.000 1.005 290 K CA -1.754 54.375 56.287 -0.263 0.000 0.932 290 K CB 0.243 32.658 32.500 -0.141 0.000 1.021 290 K HN 0.381 nan 8.250 nan 0.000 0.462 291 P HA 0.112 nan 4.420 nan 0.000 0.286 291 P C -2.131 175.251 177.300 0.137 0.000 1.269 291 P CA -1.680 61.448 63.100 0.046 0.000 0.787 291 P CB 0.902 32.631 31.700 0.048 0.000 0.920 292 P HA -0.179 nan 4.420 nan 0.000 0.218 292 P C 1.186 178.464 177.300 -0.038 0.000 1.146 292 P CA 1.482 64.572 63.100 -0.017 0.000 0.813 292 P CB 0.075 31.729 31.700 -0.077 0.000 0.778 293 R N -0.239 120.235 120.500 -0.043 0.000 2.148 293 R HA -0.044 4.353 4.340 0.094 0.000 0.227 293 R C 1.026 177.194 176.300 -0.221 0.000 1.103 293 R CA 1.289 57.318 56.100 -0.118 0.000 0.983 293 R CB -0.989 29.275 30.300 -0.061 0.000 0.874 293 R HN 0.086 nan 8.270 nan 0.000 0.451 294 D N 0.037 120.367 120.400 -0.117 0.000 2.339 294 D HA 0.016 4.712 4.640 0.094 0.000 0.217 294 D C 0.149 176.251 176.300 -0.330 0.000 1.050 294 D CA 0.719 54.614 54.000 -0.174 0.000 0.856 294 D CB 0.302 41.010 40.800 -0.154 0.000 0.922 294 D HN 0.490 nan 8.370 nan 0.000 0.518 295 H N -1.310 117.650 119.070 -0.184 0.000 2.649 295 H HA 0.401 5.013 4.556 0.093 0.000 0.258 295 H C -0.755 174.522 175.328 -0.084 0.000 1.165 295 H CA -0.160 55.816 56.048 -0.120 0.000 1.006 295 H CB 1.026 30.560 29.762 -0.381 0.000 1.743 295 H HN -0.228 nan 8.280 nan 0.000 0.609 296 V N 1.543 121.223 119.914 -0.389 0.000 2.655 296 V HA 0.361 4.537 4.120 0.094 0.000 0.301 296 V C -1.469 174.365 176.094 -0.432 0.000 1.082 296 V CA -0.802 61.391 62.300 -0.178 0.000 0.899 296 V CB 1.328 33.109 31.823 -0.071 0.000 1.014 296 V HN 0.122 nan 8.190 nan 0.000 0.429 297 F N 1.532 121.622 119.950 0.233 0.000 2.601 297 F HA 0.534 5.117 4.527 0.094 0.000 0.309 297 F C -0.016 175.801 175.800 0.028 0.000 1.089 297 F CA -0.861 57.209 58.000 0.116 0.000 0.940 297 F CB 1.576 40.609 39.000 0.054 0.000 1.273 297 F HN 0.356 nan 8.300 nan 0.000 0.450 298 Q N 1.308 120.984 119.800 -0.208 0.000 2.392 298 Q HA 0.085 4.482 4.340 0.094 0.000 0.262 298 Q C 1.215 177.131 176.000 -0.141 0.000 1.003 298 Q CA 0.260 55.826 55.803 -0.395 0.000 0.888 298 Q CB 1.776 30.065 28.738 -0.749 0.000 1.260 298 Q HN 0.862 nan 8.270 nan 0.000 0.435 299 V N 4.497 124.341 119.914 -0.116 0.000 2.568 299 V HA -0.213 3.964 4.120 0.094 0.000 0.253 299 V C 1.013 176.946 176.094 -0.268 0.000 1.072 299 V CA 2.138 64.337 62.300 -0.168 0.000 1.084 299 V CB -0.226 31.516 31.823 -0.136 0.000 0.676 299 V HN 0.656 nan 8.190 nan 0.000 0.469 300 N N 1.100 119.642 118.700 -0.263 0.000 2.322 300 N HA 0.044 4.840 4.740 0.094 0.000 0.194 300 N C 0.314 175.609 175.510 -0.358 0.000 1.126 300 N CA 0.089 52.929 53.050 -0.350 0.000 0.845 300 N CB -0.285 38.161 38.487 -0.068 0.000 0.976 300 N HN 0.478 nan 8.380 nan 0.000 0.475 301 N N 0.788 119.314 118.700 -0.291 0.000 2.437 301 N HA 0.061 4.858 4.740 0.094 0.000 0.243 301 N C -0.432 174.965 175.510 -0.188 0.000 1.041 301 N CA -0.343 52.654 53.050 -0.089 0.000 0.940 301 N CB -0.041 38.459 38.487 0.020 0.000 1.133 301 N HN -0.115 nan 8.380 nan 0.000 0.506 302 F N 1.407 121.356 119.950 -0.001 0.000 2.697 302 F HA 0.217 4.800 4.527 0.093 0.000 0.297 302 F C 1.634 177.378 175.800 -0.094 0.000 1.203 302 F CA -0.146 57.829 58.000 -0.043 0.000 1.421 302 F CB 0.272 39.249 39.000 -0.038 0.000 1.033 302 F HN 0.415 nan 8.300 nan 0.000 0.512 303 E N 0.271 120.468 120.200 -0.004 0.000 2.250 303 E HA 0.034 4.441 4.350 0.094 0.000 0.192 303 E C 2.363 178.676 176.600 -0.480 0.000 0.986 303 E CA 0.645 56.993 56.400 -0.087 0.000 0.849 303 E CB -0.172 29.595 29.700 0.111 0.000 0.797 303 E HN 0.365 nan 8.360 nan 0.000 0.482 304 A N 1.466 123.759 122.820 -0.877 0.000 1.908 304 A HA -0.194 4.182 4.320 0.094 0.000 0.218 304 A C 2.228 179.518 177.584 -0.491 0.000 1.181 304 A CA 1.395 52.709 52.037 -1.205 0.000 0.627 304 A CB -0.585 18.042 19.000 -0.622 0.000 0.818 304 A HN 0.254 nan 8.150 nan 0.000 0.445 305 L N -0.284 120.771 121.223 -0.280 0.000 2.056 305 L HA -0.089 4.307 4.340 0.094 0.000 0.207 305 L C 2.278 179.048 176.870 -0.166 0.000 1.078 305 L CA 2.570 57.280 54.840 -0.215 0.000 0.749 305 L CB -0.580 41.376 42.059 -0.172 0.000 0.901 305 L HN 0.438 nan 8.230 nan 0.000 0.433 306 K N -1.347 118.973 120.400 -0.133 0.000 2.063 306 K HA -0.172 4.204 4.320 0.094 0.000 0.208 306 K C 1.779 178.329 176.600 -0.084 0.000 1.048 306 K CA 2.017 58.257 56.287 -0.079 0.000 0.928 306 K CB -0.163 32.313 32.500 -0.040 0.000 0.713 306 K HN 0.433 nan 8.250 nan 0.000 0.442 307 T N 1.529 116.006 114.554 -0.129 0.000 2.904 307 T HA -0.047 4.360 4.350 0.094 0.000 0.267 307 T C 1.696 176.323 174.700 -0.123 0.000 1.059 307 T CA 0.733 62.798 62.100 -0.057 0.000 1.137 307 T CB 0.023 68.929 68.868 0.063 0.000 0.879 307 T HN 0.120 nan 8.240 nan 0.000 0.467 308 I N 1.239 121.666 120.570 -0.238 0.000 2.353 308 I HA -0.053 4.173 4.170 0.094 0.000 0.248 308 I C 2.523 178.557 176.117 -0.139 0.000 1.119 308 I CA 1.213 62.338 61.300 -0.292 0.000 1.417 308 I CB -1.128 36.703 38.000 -0.282 0.000 1.078 308 I HN 0.246 nan 8.210 nan 0.000 0.421 309 Q N 0.842 120.585 119.800 -0.094 0.000 2.167 309 Q HA -0.161 4.235 4.340 0.094 0.000 0.202 309 Q C 2.146 178.123 176.000 -0.038 0.000 0.970 309 Q CA 1.377 57.151 55.803 -0.048 0.000 0.855 309 Q CB -0.063 28.652 28.738 -0.037 0.000 0.911 309 Q HN 0.417 nan 8.270 nan 0.000 0.438 310 N N -0.239 118.439 118.700 -0.037 0.000 2.080 310 N HA -0.229 4.568 4.740 0.094 0.000 0.189 310 N C 1.710 177.208 175.510 -0.020 0.000 1.036 310 N CA 1.475 54.514 53.050 -0.018 0.000 0.846 310 N CB -0.044 38.444 38.487 0.002 0.000 1.015 310 N HN 0.210 nan 8.380 nan 0.000 0.423 311 Q N 0.562 120.356 119.800 -0.010 0.000 2.344 311 Q HA -0.117 4.280 4.340 0.094 0.000 0.212 311 Q C 1.349 177.308 176.000 -0.068 0.000 0.991 311 Q CA 1.310 57.117 55.803 0.007 0.000 0.897 311 Q CB -0.181 28.604 28.738 0.078 0.000 0.915 311 Q HN 0.318 nan 8.270 nan 0.000 0.438 312 L N -0.423 120.762 121.223 -0.063 0.000 2.558 312 L HA 0.116 4.512 4.340 0.094 0.000 0.225 312 L C 1.096 177.923 176.870 -0.072 0.000 1.128 312 L CA 0.865 55.660 54.840 -0.076 0.000 0.868 312 L CB 0.044 42.086 42.059 -0.028 0.000 1.006 312 L HN 0.088 nan 8.230 nan 0.000 0.454 313 R N -0.216 120.249 120.500 -0.058 0.000 2.472 313 R HA 0.267 4.663 4.340 0.094 0.000 0.279 313 R C -0.095 176.174 176.300 -0.051 0.000 0.953 313 R CA 0.103 56.178 56.100 -0.041 0.000 1.088 313 R CB 0.299 30.587 30.300 -0.020 0.000 1.197 313 R HN 0.317 nan 8.270 nan 0.000 0.536 314 E N 0.213 120.364 120.200 -0.083 0.000 3.646 314 E HA 0.197 4.603 4.350 0.094 0.000 0.211 314 E C -0.315 176.198 176.600 -0.145 0.000 1.034 314 E CA -0.164 56.190 56.400 -0.077 0.000 1.341 314 E CB 0.373 30.048 29.700 -0.042 0.000 1.202 314 E HN -0.004 nan 8.360 nan 0.000 0.447 315 C N 0.000 119.169 119.300 -0.218 0.000 2.653 315 C HA 0.000 4.516 4.460 0.094 0.000 0.325 315 C CA 0.000 58.785 59.018 -0.388 0.000 1.963 315 C CB 0.000 27.203 27.740 -0.896 0.000 2.134 315 C HN 0.000 nan 8.230 nan 0.000 0.568