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 2vol_1_A DATA FIRST_RESID 237 DATA SEQUENCE VSSVFIFPPK PKDVLTITLT PKVTcVVVDI SKDDPEVQFS WFVDDVEVHT DATA SEQUENCE AQTKPREEQF NSTFRSVSEL PIMHQDWLNG KEFKcRVNSA AFPAPIEKTI DATA SEQUENCE SKTKGRPKAP QVYTLPPPKE QMAKDKVSLT cMITDFFPED ITVEWESNGQ DATA SEQUENCE PAENYKNTQP IMDTDGSYFV YSKLNVQKSN WEAGNTFTcS VLHEGLHNHH DATA SEQUENCE TEKSLSH 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 237 V HA 0.000 nan 4.120 nan 0.000 0.244 237 V C 0.000 176.198 176.094 0.174 0.000 1.182 237 V CA 0.000 62.373 62.300 0.122 0.000 1.235 237 V CB 0.000 31.859 31.823 0.060 0.000 1.184 238 S N 1.619 117.407 115.700 0.147 0.000 2.558 238 S HA 0.384 4.854 4.470 -0.001 0.000 0.291 238 S C 0.154 174.958 174.600 0.340 0.000 1.306 238 S CA 0.308 58.589 58.200 0.135 0.000 1.056 238 S CB 1.119 64.201 63.200 -0.197 0.000 0.836 238 S HN 0.391 nan 8.310 nan 0.000 0.504 239 S N 0.905 116.726 115.700 0.202 0.000 2.568 239 S HA 0.691 5.160 4.470 -0.001 0.000 0.302 239 S C -0.577 174.032 174.600 0.014 0.000 1.082 239 S CA -0.793 57.453 58.200 0.076 0.000 1.009 239 S CB 1.323 64.561 63.200 0.063 0.000 1.069 239 S HN 0.605 nan 8.310 nan 0.000 0.500 240 V N 2.934 122.701 119.914 -0.244 0.000 2.588 240 V HA 0.604 4.723 4.120 -0.001 0.000 0.304 240 V C -1.420 174.315 176.094 -0.597 0.000 1.042 240 V CA -0.671 61.508 62.300 -0.201 0.000 0.877 240 V CB 1.129 32.922 31.823 -0.050 0.000 0.996 240 V HN 0.772 nan 8.190 nan 0.000 0.425 241 F N 4.022 124.005 119.950 0.055 0.000 2.520 241 F HA 0.688 5.214 4.527 -0.002 0.000 0.322 241 F C -0.118 175.571 175.800 -0.185 0.000 1.103 241 F CA -0.654 57.280 58.000 -0.109 0.000 0.926 241 F CB 1.960 40.920 39.000 -0.067 0.000 1.154 241 F HN 0.352 nan 8.300 nan 0.000 0.453 242 I N 3.044 123.467 120.570 -0.244 0.000 2.530 242 I HA 0.590 4.759 4.170 -0.001 0.000 0.297 242 I C -1.651 174.190 176.117 -0.459 0.000 1.011 242 I CA -0.603 60.603 61.300 -0.156 0.000 1.107 242 I CB 1.213 39.212 38.000 -0.002 0.000 1.285 242 I HN 0.427 nan 8.210 nan 0.000 0.436 243 F N 7.373 127.402 119.950 0.131 0.000 2.556 243 F HA 0.576 5.101 4.527 -0.003 0.000 0.314 243 F C -2.145 173.645 175.800 -0.017 0.000 1.106 243 F CA -1.964 56.072 58.000 0.060 0.000 0.911 243 F CB 1.571 40.584 39.000 0.022 0.000 1.190 243 F HN 0.276 nan 8.300 nan 0.000 0.448 244 P HA 0.213 nan 4.420 nan 0.000 0.274 244 P C -2.695 174.363 177.300 -0.403 0.000 1.256 244 P CA -1.163 61.798 63.100 -0.231 0.000 0.795 244 P CB 0.346 31.988 31.700 -0.097 0.000 1.038 245 P HA 0.212 nan 4.420 nan 0.000 0.282 245 P C -0.421 176.599 177.300 -0.467 0.000 1.287 245 P CA -0.335 62.409 63.100 -0.593 0.000 0.792 245 P CB 0.451 31.687 31.700 -0.774 0.000 1.163 246 K N 1.354 121.557 120.400 -0.329 0.000 2.326 246 K HA 0.150 4.469 4.320 -0.001 0.000 0.275 246 K C -1.394 175.064 176.600 -0.237 0.000 1.018 246 K CA -2.054 54.097 56.287 -0.226 0.000 0.962 246 K CB -0.159 32.244 32.500 -0.161 0.000 0.953 246 K HN 0.341 nan 8.250 nan 0.000 0.475 247 P HA -0.141 nan 4.420 nan 0.000 0.222 247 P C 0.956 178.178 177.300 -0.131 0.000 1.153 247 P CA 1.091 64.100 63.100 -0.152 0.000 0.798 247 P CB 0.443 32.073 31.700 -0.117 0.000 0.796 248 K N 0.506 120.842 120.400 -0.106 0.000 2.097 248 K HA -0.148 4.172 4.320 -0.001 0.000 0.206 248 K C 1.654 178.212 176.600 -0.070 0.000 1.049 248 K CA 1.727 57.967 56.287 -0.078 0.000 0.933 248 K CB -0.518 31.951 32.500 -0.052 0.000 0.717 248 K HN -0.127 nan 8.250 nan 0.000 0.442 249 D N 0.217 120.559 120.400 -0.097 0.000 2.178 249 D HA -0.144 4.495 4.640 -0.001 0.000 0.202 249 D C 1.891 178.173 176.300 -0.031 0.000 0.974 249 D CA 1.348 55.298 54.000 -0.082 0.000 0.841 249 D CB -0.115 40.584 40.800 -0.169 0.000 0.953 249 D HN 0.240 nan 8.370 nan 0.000 0.478 250 V N -0.077 119.776 119.914 -0.102 0.000 2.488 250 V HA -0.095 4.024 4.120 -0.001 0.000 0.246 250 V C 2.075 178.303 176.094 0.223 0.000 1.046 250 V CA 1.026 63.352 62.300 0.043 0.000 1.053 250 V CB -0.350 31.416 31.823 -0.095 0.000 0.679 250 V HN 0.102 nan 8.190 nan 0.000 0.458 251 L N 0.378 121.561 121.223 -0.067 0.000 2.179 251 L HA 0.061 4.400 4.340 -0.001 0.000 0.208 251 L C 1.348 178.086 176.870 -0.220 0.000 1.096 251 L CA 0.996 55.639 54.840 -0.327 0.000 0.779 251 L CB -0.614 41.149 42.059 -0.493 0.000 0.922 251 L HN 0.264 nan 8.230 nan 0.000 0.443 252 T N 0.602 115.101 114.554 -0.092 0.000 2.761 252 T HA 0.074 4.423 4.350 -0.001 0.000 0.296 252 T C 1.061 175.678 174.700 -0.139 0.000 0.934 252 T CA -0.086 61.973 62.100 -0.070 0.000 1.091 252 T CB 1.612 70.460 68.868 -0.034 0.000 0.896 252 T HN 0.025 nan 8.240 nan 0.000 0.515 253 I N 4.319 124.771 120.570 -0.198 0.000 2.361 253 I HA -0.127 4.042 4.170 -0.001 0.000 0.251 253 I C 2.369 178.403 176.117 -0.139 0.000 1.133 253 I CA 1.604 62.714 61.300 -0.317 0.000 1.413 253 I CB -0.053 37.835 38.000 -0.187 0.000 1.073 253 I HN 0.777 nan 8.210 nan 0.000 0.424 254 T N -1.706 112.819 114.554 -0.050 0.000 3.107 254 T HA 0.242 4.591 4.350 -0.001 0.000 0.249 254 T C 0.748 175.470 174.700 0.037 0.000 1.096 254 T CA -0.108 61.993 62.100 0.001 0.000 1.012 254 T CB -0.491 68.368 68.868 -0.016 0.000 0.977 254 T HN 0.124 nan 8.240 nan 0.000 0.527 255 L N 1.135 122.403 121.223 0.077 0.000 2.448 255 L HA 0.500 4.839 4.340 -0.001 0.000 0.258 255 L C -0.083 176.819 176.870 0.053 0.000 1.104 255 L CA -0.909 53.963 54.840 0.055 0.000 0.800 255 L CB 1.163 43.245 42.059 0.037 0.000 1.241 255 L HN 0.032 nan 8.230 nan 0.000 0.472 256 T N 1.537 116.053 114.554 -0.063 0.000 2.912 256 T HA 0.334 4.683 4.350 -0.001 0.000 0.326 256 T C -2.516 172.037 174.700 -0.244 0.000 1.080 256 T CA -1.150 60.858 62.100 -0.153 0.000 1.000 256 T CB 1.201 69.998 68.868 -0.119 0.000 1.008 256 T HN 0.303 nan 8.240 nan 0.000 0.473 257 P HA 0.433 nan 4.420 nan 0.000 0.272 257 P C -0.639 176.426 177.300 -0.391 0.000 1.223 257 P CA -0.559 62.296 63.100 -0.408 0.000 0.784 257 P CB 1.061 32.449 31.700 -0.519 0.000 0.923 258 K N 0.747 120.906 120.400 -0.402 0.000 2.464 258 K HA 0.493 4.812 4.320 -0.001 0.000 0.253 258 K C -1.180 175.167 176.600 -0.421 0.000 0.933 258 K CA -0.883 55.175 56.287 -0.382 0.000 0.801 258 K CB 2.254 34.583 32.500 -0.285 0.000 1.271 258 K HN 0.108 nan 8.250 nan 0.000 0.430 259 V N 1.894 121.536 119.914 -0.453 0.000 2.532 259 V HA 0.480 4.599 4.120 -0.001 0.000 0.295 259 V C -0.449 175.556 176.094 -0.149 0.000 1.041 259 V CA -0.491 61.617 62.300 -0.320 0.000 0.926 259 V CB 1.883 33.515 31.823 -0.318 0.000 0.992 259 V HN 0.791 nan 8.190 nan 0.000 0.457 260 T N 2.875 117.508 114.554 0.132 0.000 2.841 260 T HA 0.374 4.723 4.350 -0.001 0.000 0.285 260 T C -0.629 174.348 174.700 0.462 0.000 0.991 260 T CA -0.294 61.961 62.100 0.258 0.000 0.966 260 T CB 1.160 70.142 68.868 0.190 0.000 0.962 260 T HN 0.674 nan 8.240 nan 0.000 0.438 261 c N 3.433 122.303 118.600 0.450 0.000 2.329 261 c HA 0.737 5.306 4.570 -0.001 0.000 0.329 261 c C 0.138 174.361 174.090 0.221 0.000 1.275 261 c CA -0.585 55.888 56.329 0.241 0.000 1.726 261 c CB 0.206 42.664 42.510 -0.086 0.000 2.291 261 c HN 0.715 nan 8.230 nan 0.000 0.514 262 V N 4.956 125.076 119.914 0.344 0.000 2.409 262 V HA 0.459 4.579 4.120 -0.001 0.000 0.291 262 V C -0.328 175.978 176.094 0.352 0.000 1.020 262 V CA -0.451 62.062 62.300 0.355 0.000 0.848 262 V CB 1.526 33.605 31.823 0.427 0.000 0.990 262 V HN 0.655 nan 8.190 nan 0.000 0.430 263 V N 5.767 125.877 119.914 0.326 0.000 2.347 263 V HA 0.569 4.688 4.120 -0.001 0.000 0.280 263 V C 0.147 176.380 176.094 0.231 0.000 1.021 263 V CA -0.568 61.897 62.300 0.275 0.000 0.847 263 V CB 1.400 33.380 31.823 0.262 0.000 0.990 263 V HN 0.755 nan 8.190 nan 0.000 0.444 264 V N 0.785 120.842 119.914 0.238 0.000 2.975 264 V HA 0.730 4.849 4.120 -0.001 0.000 0.318 264 V C 0.269 176.447 176.094 0.140 0.000 1.077 264 V CA -0.670 61.750 62.300 0.199 0.000 1.000 264 V CB 1.485 33.460 31.823 0.254 0.000 1.066 264 V HN 0.793 nan 8.190 nan 0.000 0.452 265 D N 0.201 120.659 120.400 0.096 0.000 2.800 265 D HA -0.123 4.516 4.640 -0.001 0.000 0.232 265 D C -0.193 176.116 176.300 0.016 0.000 1.137 265 D CA 0.835 54.865 54.000 0.051 0.000 0.718 265 D CB -1.038 39.805 40.800 0.072 0.000 1.084 265 D HN 0.526 nan 8.370 nan 0.000 0.432 266 I N 0.912 121.501 120.570 0.030 0.000 2.416 266 I HA 0.099 4.268 4.170 -0.001 0.000 0.288 266 I C 1.378 177.494 176.117 -0.002 0.000 1.051 266 I CA -0.647 60.660 61.300 0.012 0.000 1.375 266 I CB 0.579 38.636 38.000 0.094 0.000 1.407 266 I HN 0.008 nan 8.210 nan 0.000 0.516 267 S N 5.991 121.668 115.700 -0.039 0.000 2.580 267 S HA 0.257 4.726 4.470 -0.001 0.000 0.274 267 S C 0.962 175.524 174.600 -0.064 0.000 1.329 267 S CA -0.719 57.434 58.200 -0.080 0.000 1.036 267 S CB 1.255 64.418 63.200 -0.062 0.000 0.919 267 S HN 0.555 nan 8.310 nan 0.000 0.515 268 K N 1.014 121.286 120.400 -0.214 0.000 2.211 268 K HA -0.141 4.178 4.320 -0.001 0.000 0.204 268 K C 0.758 177.370 176.600 0.020 0.000 1.047 268 K CA 1.561 57.741 56.287 -0.178 0.000 0.935 268 K CB -0.278 32.045 32.500 -0.295 0.000 0.728 268 K HN 0.609 nan 8.250 nan 0.000 0.452 269 D N 1.148 121.540 120.400 -0.013 0.000 2.269 269 D HA -0.069 4.570 4.640 -0.001 0.000 0.208 269 D C -0.164 176.146 176.300 0.017 0.000 0.963 269 D CA 1.140 55.143 54.000 0.006 0.000 0.864 269 D CB -0.001 40.793 40.800 -0.011 0.000 0.936 269 D HN 0.221 nan 8.370 nan 0.000 0.505 270 D N -0.617 119.794 120.400 0.018 0.000 2.607 270 D HA 0.137 4.776 4.640 -0.001 0.000 0.318 270 D C -1.807 174.502 176.300 0.016 0.000 1.212 270 D CA -1.082 52.916 54.000 -0.003 0.000 0.861 270 D CB 1.546 42.320 40.800 -0.044 0.000 1.064 270 D HN 0.001 nan 8.370 nan 0.000 0.500 271 P HA -0.054 nan 4.420 nan 0.000 0.227 271 P C 0.356 177.619 177.300 -0.061 0.000 1.161 271 P CA 0.394 63.541 63.100 0.079 0.000 0.788 271 P CB 0.470 32.228 31.700 0.097 0.000 0.822 272 E N 0.876 121.032 120.200 -0.074 0.000 2.292 272 E HA 0.140 4.489 4.350 -0.001 0.000 0.265 272 E C -0.657 175.845 176.600 -0.165 0.000 1.093 272 E CA 0.028 56.362 56.400 -0.110 0.000 0.922 272 E CB 0.254 29.907 29.700 -0.079 0.000 1.001 272 E HN -0.093 nan 8.360 nan 0.000 0.444 273 V N 4.723 124.493 119.914 -0.241 0.000 2.555 273 V HA 0.227 4.346 4.120 -0.001 0.000 0.302 273 V C -0.427 175.397 176.094 -0.450 0.000 1.038 273 V CA -0.861 61.213 62.300 -0.377 0.000 0.887 273 V CB 1.996 33.516 31.823 -0.505 0.000 0.991 273 V HN 0.522 nan 8.190 nan 0.000 0.434 274 Q N 4.358 123.935 119.800 -0.372 0.000 2.333 274 Q HA 0.677 5.016 4.340 -0.001 0.000 0.265 274 Q C -1.059 174.766 176.000 -0.293 0.000 0.989 274 Q CA -0.021 55.621 55.803 -0.268 0.000 0.842 274 Q CB 1.749 30.437 28.738 -0.083 0.000 1.262 274 Q HN 0.668 nan 8.270 nan 0.000 0.451 275 F N -0.972 118.985 119.950 0.012 0.000 2.508 275 F HA 0.784 5.309 4.527 -0.004 0.000 0.325 275 F C 0.199 175.964 175.800 -0.059 0.000 1.090 275 F CA -1.260 56.710 58.000 -0.049 0.000 0.945 275 F CB 1.654 40.566 39.000 -0.147 0.000 1.156 275 F HN 0.206 nan 8.300 nan 0.000 0.463 276 S N 1.226 116.984 115.700 0.096 0.000 2.549 276 S HA 0.469 4.938 4.470 -0.001 0.000 0.297 276 S C -1.537 172.902 174.600 -0.268 0.000 1.115 276 S CA -0.650 57.509 58.200 -0.068 0.000 1.059 276 S CB 0.973 64.158 63.200 -0.025 0.000 1.046 276 S HN 0.612 nan 8.310 nan 0.000 0.506 277 W N 2.019 123.067 121.300 -0.421 0.000 2.632 277 W HA 0.661 5.322 4.660 0.002 0.000 0.328 277 W C -1.163 174.950 176.519 -0.677 0.000 1.044 277 W CA -0.567 56.574 57.345 -0.340 0.000 1.225 277 W CB 1.010 30.363 29.460 -0.179 0.000 1.396 277 W HN 0.486 nan 8.180 nan 0.000 0.499 278 F N 2.074 122.192 119.950 0.280 0.000 2.551 278 F HA 0.626 5.158 4.527 0.007 0.000 0.316 278 F C -0.375 175.482 175.800 0.096 0.000 1.089 278 F CA -1.424 56.650 58.000 0.124 0.000 0.915 278 F CB 1.413 40.439 39.000 0.044 0.000 1.186 278 F HN -0.210 nan 8.300 nan 0.000 0.456 279 V N 1.811 121.807 119.914 0.137 0.000 2.350 279 V HA 0.280 4.399 4.120 -0.001 0.000 0.285 279 V C -0.789 175.250 176.094 -0.092 0.000 1.014 279 V CA -1.100 61.130 62.300 -0.117 0.000 0.831 279 V CB 1.052 32.794 31.823 -0.135 0.000 1.000 279 V HN 0.815 nan 8.190 nan 0.000 0.433 280 D N 3.622 123.926 120.400 -0.158 0.000 2.686 280 D HA -0.196 4.443 4.640 -0.001 0.000 0.235 280 D C 0.590 176.880 176.300 -0.018 0.000 1.160 280 D CA 1.426 55.371 54.000 -0.092 0.000 0.645 280 D CB -0.796 39.949 40.800 -0.091 0.000 1.039 280 D HN 0.965 nan 8.370 nan 0.000 0.423 281 D N -2.969 117.447 120.400 0.026 0.000 3.012 281 D HA -0.202 4.437 4.640 -0.001 0.000 0.222 281 D C -0.125 176.300 176.300 0.208 0.000 1.167 281 D CA 0.854 54.881 54.000 0.046 0.000 0.854 281 D CB -1.174 39.586 40.800 -0.067 0.000 1.107 281 D HN 0.320 nan 8.370 nan 0.000 0.421 282 V N 1.082 121.132 119.914 0.227 0.000 2.328 282 V HA 0.149 4.268 4.120 -0.001 0.000 0.278 282 V C 0.691 176.892 176.094 0.178 0.000 1.021 282 V CA -0.708 61.707 62.300 0.191 0.000 0.838 282 V CB 1.660 33.533 31.823 0.084 0.000 0.999 282 V HN 0.055 nan 8.190 nan 0.000 0.447 283 E N 3.923 124.211 120.200 0.146 0.000 2.465 283 E HA 0.254 4.603 4.350 -0.001 0.000 0.260 283 E C -0.375 176.068 176.600 -0.263 0.000 0.980 283 E CA -0.142 56.053 56.400 -0.340 0.000 0.927 283 E CB 0.843 30.334 29.700 -0.349 0.000 0.934 283 E HN 0.636 nan 8.360 nan 0.000 0.459 284 V N 2.406 122.096 119.914 -0.375 0.000 3.046 284 V HA 0.432 4.551 4.120 -0.001 0.000 0.316 284 V C -0.146 175.685 176.094 -0.439 0.000 1.104 284 V CA -0.765 61.396 62.300 -0.231 0.000 1.006 284 V CB 1.982 33.753 31.823 -0.086 0.000 1.058 284 V HN 0.773 nan 8.190 nan 0.000 0.440 285 H N 0.824 119.883 119.070 -0.018 0.000 2.779 285 H HA 0.322 4.875 4.556 -0.005 0.000 0.230 285 H C 0.386 175.704 175.328 -0.016 0.000 1.365 285 H CA 0.505 56.552 56.048 -0.001 0.000 1.086 285 H CB 1.291 31.054 29.762 0.002 0.000 2.038 285 H HN 0.868 nan 8.280 nan 0.000 0.558 286 T N -0.938 113.618 114.554 0.003 0.000 3.043 286 T HA 0.322 4.671 4.350 -0.001 0.000 0.272 286 T C 0.881 175.519 174.700 -0.105 0.000 0.990 286 T CA 0.130 62.207 62.100 -0.039 0.000 0.897 286 T CB -0.016 68.814 68.868 -0.063 0.000 1.111 286 T HN 0.429 nan 8.240 nan 0.000 0.529 287 A N 1.585 124.316 122.820 -0.148 0.000 2.498 287 A HA 0.523 4.842 4.320 -0.001 0.000 0.239 287 A C -0.052 177.492 177.584 -0.067 0.000 1.068 287 A CA 0.047 51.961 52.037 -0.205 0.000 0.766 287 A CB 0.136 19.000 19.000 -0.227 0.000 1.003 287 A HN 0.452 nan 8.150 nan 0.000 0.497 288 Q N 1.019 120.768 119.800 -0.085 0.000 2.278 288 Q HA 0.516 4.855 4.340 -0.001 0.000 0.257 288 Q C -0.664 175.336 176.000 0.000 0.000 0.928 288 Q CA 0.399 56.185 55.803 -0.030 0.000 0.932 288 Q CB 1.581 30.290 28.738 -0.049 0.000 1.221 288 Q HN 0.651 nan 8.270 nan 0.000 0.434 289 T N 3.259 117.850 114.554 0.061 0.000 2.815 289 T HA 0.427 4.776 4.350 -0.001 0.000 0.289 289 T C -0.470 174.287 174.700 0.094 0.000 1.000 289 T CA -0.809 61.364 62.100 0.121 0.000 0.958 289 T CB 0.623 69.666 68.868 0.293 0.000 0.944 289 T HN 0.210 nan 8.240 nan 0.000 0.442 290 K N 3.835 124.275 120.400 0.068 0.000 2.234 290 K HA 0.364 4.683 4.320 -0.001 0.000 0.282 290 K C -2.474 174.137 176.600 0.017 0.000 1.039 290 K CA -2.016 54.288 56.287 0.027 0.000 0.928 290 K CB 0.445 32.952 32.500 0.012 0.000 1.039 290 K HN 0.195 nan 8.250 nan 0.000 0.470 291 P HA -0.159 nan 4.420 nan 0.000 0.235 291 P C -0.756 176.475 177.300 -0.116 0.000 1.080 291 P CA 0.375 63.434 63.100 -0.068 0.000 1.096 291 P CB -0.105 31.555 31.700 -0.067 0.000 1.085 292 R N 1.278 121.699 120.500 -0.132 0.000 2.719 292 R HA -0.285 4.054 4.340 -0.001 0.000 0.213 292 R C -0.403 175.707 176.300 -0.317 0.000 0.770 292 R CA 0.546 56.490 56.100 -0.259 0.000 0.522 292 R CB -2.006 28.005 30.300 -0.483 0.000 1.198 292 R HN 0.441 nan 8.270 nan 0.000 0.516 293 E N 1.133 121.273 120.200 -0.100 0.000 2.492 293 E HA -0.076 4.273 4.350 -0.001 0.000 0.266 293 E C 0.158 176.824 176.600 0.111 0.000 1.047 293 E CA 0.274 56.664 56.400 -0.018 0.000 0.968 293 E CB 0.442 30.147 29.700 0.007 0.000 0.960 293 E HN 0.162 nan 8.360 nan 0.000 0.452 294 E N 1.823 122.094 120.200 0.119 0.000 2.259 294 E HA 0.053 4.402 4.350 -0.001 0.000 0.281 294 E C -0.880 175.507 176.600 -0.355 0.000 1.027 294 E CA -0.365 56.047 56.400 0.022 0.000 0.838 294 E CB 1.363 31.043 29.700 -0.033 0.000 1.066 294 E HN 0.244 nan 8.360 nan 0.000 0.401 295 Q N 2.918 122.424 119.800 -0.490 0.000 2.342 295 Q HA 0.295 4.634 4.340 -0.001 0.000 0.267 295 Q C -1.411 174.156 176.000 -0.722 0.000 1.038 295 Q CA -0.549 54.961 55.803 -0.489 0.000 0.832 295 Q CB 0.808 29.443 28.738 -0.172 0.000 1.323 295 Q HN 0.403 nan 8.270 nan 0.000 0.448 296 F N 3.950 123.904 119.950 0.008 0.000 2.467 296 F HA 0.311 4.838 4.527 -0.001 0.000 0.349 296 F C 0.233 176.028 175.800 -0.008 0.000 1.182 296 F CA -0.573 57.422 58.000 -0.007 0.000 1.279 296 F CB 0.066 39.064 39.000 -0.004 0.000 1.626 296 F HN 0.536 nan 8.300 nan 0.000 0.596 297 N N -1.380 117.367 118.700 0.078 0.000 2.475 297 N HA 0.028 4.767 4.740 -0.001 0.000 0.272 297 N C -0.288 175.225 175.510 0.005 0.000 1.482 297 N CA -0.596 52.487 53.050 0.054 0.000 0.863 297 N CB -0.104 38.401 38.487 0.029 0.000 1.400 297 N HN 0.017 nan 8.380 nan 0.000 0.489 298 S N 0.105 115.814 115.700 0.014 0.000 3.255 298 S HA -0.151 4.318 4.470 -0.001 0.000 0.358 298 S C 0.140 174.611 174.600 -0.215 0.000 0.915 298 S CA 1.165 59.308 58.200 -0.096 0.000 1.335 298 S CB -1.765 61.432 63.200 -0.006 0.000 0.938 298 S HN 0.867 nan 8.310 nan 0.000 0.550 299 T N -1.210 113.171 114.554 -0.289 0.000 2.865 299 T HA 0.810 5.159 4.350 -0.001 0.000 0.294 299 T C -0.355 174.130 174.700 -0.358 0.000 1.119 299 T CA -0.985 60.943 62.100 -0.288 0.000 1.007 299 T CB 1.174 69.975 68.868 -0.111 0.000 1.225 299 T HN 0.137 nan 8.240 nan 0.000 0.515 300 F N 0.214 120.115 119.950 -0.082 0.000 2.403 300 F HA 0.679 5.207 4.527 0.001 0.000 0.326 300 F C 0.977 176.753 175.800 -0.040 0.000 1.081 300 F CA -1.275 56.679 58.000 -0.077 0.000 1.041 300 F CB 1.686 40.648 39.000 -0.063 0.000 1.234 300 F HN 0.410 nan 8.300 nan 0.000 0.503 301 R N 1.185 121.827 120.500 0.236 0.000 2.476 301 R HA 0.421 4.760 4.340 -0.001 0.000 0.305 301 R C -1.641 174.737 176.300 0.129 0.000 0.965 301 R CA -0.411 55.780 56.100 0.151 0.000 0.867 301 R CB 1.517 31.880 30.300 0.106 0.000 1.176 301 R HN 0.675 nan 8.270 nan 0.000 0.447 302 S N 2.946 118.748 115.700 0.170 0.000 2.437 302 S HA 0.392 4.861 4.470 -0.001 0.000 0.305 302 S C -0.673 174.094 174.600 0.277 0.000 1.109 302 S CA -0.715 57.622 58.200 0.229 0.000 1.099 302 S CB 1.886 65.256 63.200 0.283 0.000 1.004 302 S HN 0.346 nan 8.310 nan 0.000 0.475 303 V N 2.841 122.870 119.914 0.191 0.000 2.357 303 V HA 0.561 4.680 4.120 -0.001 0.000 0.284 303 V C -0.018 176.105 176.094 0.048 0.000 1.018 303 V CA -0.479 61.887 62.300 0.110 0.000 0.841 303 V CB 1.511 33.366 31.823 0.053 0.000 0.991 303 V HN 0.831 nan 8.190 nan 0.000 0.437 304 S N 4.473 120.131 115.700 -0.069 0.000 2.552 304 S HA 0.504 4.973 4.470 -0.001 0.000 0.314 304 S C -0.642 173.964 174.600 0.010 0.000 1.099 304 S CA -0.638 57.479 58.200 -0.138 0.000 1.070 304 S CB 0.793 63.570 63.200 -0.705 0.000 0.998 304 S HN 0.780 nan 8.310 nan 0.000 0.474 305 E N 3.518 123.664 120.200 -0.090 0.000 2.155 305 E HA 0.282 4.631 4.350 -0.001 0.000 0.264 305 E C -1.228 175.144 176.600 -0.379 0.000 0.886 305 E CA -0.732 55.553 56.400 -0.192 0.000 0.752 305 E CB 1.846 31.459 29.700 -0.145 0.000 1.133 305 E HN 0.453 nan 8.360 nan 0.000 0.414 306 L N 6.017 126.835 121.223 -0.674 0.000 2.257 306 L HA 0.347 4.687 4.340 -0.001 0.000 0.290 306 L C -2.459 174.105 176.870 -0.511 0.000 1.044 306 L CA -1.917 52.441 54.840 -0.804 0.000 0.810 306 L CB 0.767 41.941 42.059 -1.474 0.000 1.193 306 L HN 0.238 nan 8.230 nan 0.000 0.425 307 P HA 0.253 nan 4.420 nan 0.000 0.276 307 P C -0.884 176.275 177.300 -0.235 0.000 1.230 307 P CA -0.104 62.836 63.100 -0.266 0.000 0.776 307 P CB 1.056 32.643 31.700 -0.189 0.000 0.888 308 I N -0.547 119.879 120.570 -0.241 0.000 3.108 308 I HA 0.550 4.719 4.170 -0.001 0.000 0.312 308 I C -0.196 175.847 176.117 -0.123 0.000 1.095 308 I CA -2.112 59.102 61.300 -0.143 0.000 1.000 308 I CB 1.962 39.818 38.000 -0.240 0.000 1.229 308 I HN 0.078 nan 8.210 nan 0.000 0.454 309 M N 1.543 121.150 119.600 0.012 0.000 2.211 309 M HA 0.303 4.782 4.480 -0.001 0.000 0.356 309 M C 0.554 176.878 176.300 0.041 0.000 1.216 309 M CA -0.193 55.124 55.300 0.029 0.000 1.134 309 M CB 0.847 33.508 32.600 0.101 0.000 1.564 309 M HN 0.610 nan 8.290 nan 0.000 0.463 310 H N 1.182 120.288 119.070 0.060 0.000 2.319 310 H HA -0.225 4.330 4.556 -0.002 0.000 0.297 310 H C 1.947 177.350 175.328 0.126 0.000 1.097 310 H CA 2.848 58.935 56.048 0.065 0.000 1.285 310 H CB 0.038 29.816 29.762 0.026 0.000 1.368 310 H HN 0.705 nan 8.280 nan 0.000 0.495 311 Q N 0.190 120.133 119.800 0.238 0.000 2.119 311 Q HA -0.137 4.202 4.340 -0.001 0.000 0.201 311 Q C 1.169 177.277 176.000 0.179 0.000 0.972 311 Q CA 1.515 57.421 55.803 0.172 0.000 0.847 311 Q CB 0.085 28.899 28.738 0.127 0.000 0.903 311 Q HN 0.445 nan 8.270 nan 0.000 0.433 312 D N 0.539 121.076 120.400 0.228 0.000 2.097 312 D HA -0.144 4.495 4.640 -0.001 0.000 0.197 312 D C 1.345 177.902 176.300 0.428 0.000 0.984 312 D CA 0.797 54.978 54.000 0.301 0.000 0.826 312 D CB -0.500 40.543 40.800 0.405 0.000 0.973 312 D HN 0.378 nan 8.370 nan 0.000 0.460 313 W N 1.173 122.616 121.300 0.239 0.000 2.317 313 W HA -0.210 4.448 4.660 -0.003 0.000 0.318 313 W C 1.705 178.291 176.519 0.112 0.000 1.227 313 W CA 1.028 58.460 57.345 0.145 0.000 1.269 313 W CB -0.270 29.163 29.460 -0.046 0.000 1.155 313 W HN 0.009 nan 8.180 nan 0.000 0.484 314 L N 0.813 122.125 121.223 0.148 0.000 2.313 314 L HA -0.145 4.194 4.340 -0.001 0.000 0.214 314 L C 1.778 178.629 176.870 -0.030 0.000 1.119 314 L CA 0.751 55.604 54.840 0.021 0.000 0.809 314 L CB -0.911 41.206 42.059 0.098 0.000 0.933 314 L HN -0.070 nan 8.230 nan 0.000 0.449 315 N N 0.732 119.435 118.700 0.004 0.000 2.521 315 N HA -0.003 4.736 4.740 -0.001 0.000 0.188 315 N C 1.287 176.758 175.510 -0.064 0.000 1.146 315 N CA 0.983 54.024 53.050 -0.015 0.000 0.893 315 N CB 0.184 38.677 38.487 0.009 0.000 0.975 315 N HN 0.367 nan 8.380 nan 0.000 0.451 316 G N 1.370 110.089 108.800 -0.135 0.000 2.225 316 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.264 316 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.264 316 G C -0.095 174.725 174.900 -0.135 0.000 1.060 316 G CA -0.165 44.826 45.100 -0.182 0.000 0.833 316 G HN 0.154 nan 8.290 nan 0.000 0.498 317 K N 0.180 120.516 120.400 -0.107 0.000 2.219 317 K HA 0.318 4.637 4.320 -0.001 0.000 0.258 317 K C 0.503 176.905 176.600 -0.330 0.000 1.008 317 K CA -0.103 56.047 56.287 -0.228 0.000 0.928 317 K CB 0.909 33.218 32.500 -0.318 0.000 0.983 317 K HN 0.537 nan 8.250 nan 0.000 0.484 318 E N 1.237 121.206 120.200 -0.385 0.000 2.146 318 E HA 0.231 4.580 4.350 -0.001 0.000 0.282 318 E C -1.009 175.349 176.600 -0.404 0.000 0.989 318 E CA -0.387 55.874 56.400 -0.233 0.000 0.799 318 E CB 0.555 30.186 29.700 -0.116 0.000 1.088 318 E HN 0.204 nan 8.360 nan 0.000 0.397 319 F N 2.719 122.779 119.950 0.184 0.000 2.415 319 F HA 0.384 4.907 4.527 -0.006 0.000 0.348 319 F C 0.409 176.389 175.800 0.299 0.000 1.119 319 F CA -0.754 57.425 58.000 0.299 0.000 1.069 319 F CB 1.158 40.376 39.000 0.362 0.000 1.124 319 F HN 0.137 nan 8.300 nan 0.000 0.472 320 K N 3.646 124.312 120.400 0.443 0.000 2.397 320 K HA 0.673 4.993 4.320 -0.001 0.000 0.253 320 K C -1.274 175.401 176.600 0.125 0.000 0.932 320 K CA -0.661 55.779 56.287 0.254 0.000 0.795 320 K CB 1.331 33.923 32.500 0.152 0.000 1.159 320 K HN 0.899 nan 8.250 nan 0.000 0.424 321 c N 2.254 120.674 118.600 -0.301 0.000 2.376 321 c HA 0.729 5.298 4.570 -0.001 0.000 0.335 321 c C -0.528 173.422 174.090 -0.234 0.000 1.229 321 c CA -0.992 54.902 56.329 -0.724 0.000 1.867 321 c CB 0.606 42.235 42.510 -1.468 0.000 2.319 321 c HN 0.914 nan 8.230 nan 0.000 0.515 322 R N 2.070 122.516 120.500 -0.089 0.000 2.561 322 R HA 0.759 5.098 4.340 -0.001 0.000 0.297 322 R C -1.504 174.850 176.300 0.091 0.000 0.969 322 R CA -0.484 55.643 56.100 0.044 0.000 0.879 322 R CB 2.305 32.703 30.300 0.164 0.000 1.178 322 R HN 0.707 nan 8.270 nan 0.000 0.445 323 V N 3.261 123.241 119.914 0.109 0.000 2.444 323 V HA 0.385 4.504 4.120 -0.001 0.000 0.294 323 V C -0.491 175.737 176.094 0.224 0.000 1.022 323 V CA -0.932 61.473 62.300 0.174 0.000 0.850 323 V CB 1.678 33.670 31.823 0.283 0.000 0.992 323 V HN 0.722 nan 8.190 nan 0.000 0.426 324 N N 2.379 121.143 118.700 0.106 0.000 2.321 324 N HA 0.698 5.437 4.740 -0.001 0.000 0.299 324 N C -0.895 174.590 175.510 -0.042 0.000 1.048 324 N CA -0.165 52.960 53.050 0.124 0.000 0.836 324 N CB 2.252 40.772 38.487 0.055 0.000 1.269 324 N HN 0.695 nan 8.380 nan 0.000 0.486 325 S N -0.098 115.555 115.700 -0.078 0.000 2.547 325 S HA 0.515 4.984 4.470 -0.001 0.000 0.270 325 S C 0.580 175.088 174.600 -0.153 0.000 1.150 325 S CA -0.212 57.831 58.200 -0.262 0.000 0.850 325 S CB 1.285 64.120 63.200 -0.608 0.000 1.118 325 S HN 0.565 nan 8.310 nan 0.000 0.461 326 A N 2.778 125.525 122.820 -0.121 0.000 1.892 326 A HA 0.060 4.380 4.320 -0.001 0.000 0.218 326 A C 2.108 179.670 177.584 -0.036 0.000 1.188 326 A CA 2.303 54.306 52.037 -0.056 0.000 0.631 326 A CB -1.401 17.571 19.000 -0.047 0.000 0.822 326 A HN 1.557 nan 8.150 nan 0.000 0.447 327 A N -1.951 120.811 122.820 -0.097 0.000 2.248 327 A HA 0.289 4.608 4.320 -0.001 0.000 0.210 327 A C 0.162 177.814 177.584 0.114 0.000 1.174 327 A CA 0.167 52.181 52.037 -0.038 0.000 0.750 327 A CB -0.447 18.501 19.000 -0.086 0.000 0.780 327 A HN 0.277 nan 8.150 nan 0.000 0.478 328 F N 0.558 120.496 119.950 -0.019 0.000 2.371 328 F HA 0.334 4.859 4.527 -0.003 0.000 0.363 328 F C -1.242 174.546 175.800 -0.020 0.000 1.122 328 F CA -2.844 55.143 58.000 -0.023 0.000 1.129 328 F CB 1.234 40.216 39.000 -0.030 0.000 1.173 328 F HN 0.105 nan 8.300 nan 0.000 0.489 329 P HA 0.057 nan 4.420 nan 0.000 0.231 329 P C -0.302 177.012 177.300 0.023 0.000 1.158 329 P CA 0.678 63.817 63.100 0.064 0.000 0.763 329 P CB 0.500 32.218 31.700 0.029 0.000 0.805 330 A N -1.005 121.814 122.820 -0.001 0.000 2.581 330 A HA 0.545 4.864 4.320 -0.001 0.000 0.294 330 A C -3.226 174.277 177.584 -0.134 0.000 1.035 330 A CA -1.193 50.812 52.037 -0.053 0.000 0.684 330 A CB 0.179 19.129 19.000 -0.083 0.000 1.282 330 A HN -0.231 nan 8.150 nan 0.000 0.417 331 P HA 0.417 nan 4.420 nan 0.000 0.269 331 P C -0.547 176.607 177.300 -0.243 0.000 1.209 331 P CA -0.124 62.930 63.100 -0.077 0.000 0.776 331 P CB 0.324 32.017 31.700 -0.011 0.000 0.876 332 I N 2.203 122.599 120.570 -0.291 0.000 2.353 332 I HA 0.299 4.468 4.170 -0.001 0.000 0.293 332 I C 0.739 176.780 176.117 -0.127 0.000 0.992 332 I CA -0.234 60.890 61.300 -0.294 0.000 1.268 332 I CB 0.599 38.364 38.000 -0.393 0.000 1.387 332 I HN 0.366 nan 8.210 nan 0.000 0.478 333 E N 5.505 125.624 120.200 -0.134 0.000 2.227 333 E HA 0.546 4.895 4.350 -0.001 0.000 0.268 333 E C -0.803 175.732 176.600 -0.109 0.000 0.907 333 E CA -0.965 55.371 56.400 -0.106 0.000 0.786 333 E CB 2.421 32.056 29.700 -0.108 0.000 1.191 333 E HN 0.279 nan 8.360 nan 0.000 0.411 334 K N 1.489 121.832 120.400 -0.095 0.000 2.501 334 K HA 0.446 4.766 4.320 -0.001 0.000 0.252 334 K C -1.132 175.455 176.600 -0.022 0.000 0.934 334 K CA -0.619 55.623 56.287 -0.076 0.000 0.797 334 K CB 2.338 34.781 32.500 -0.095 0.000 1.270 334 K HN 0.457 nan 8.250 nan 0.000 0.431 335 T N 2.315 116.874 114.554 0.009 0.000 2.887 335 T HA 0.680 5.029 4.350 -0.001 0.000 0.288 335 T C -0.503 174.262 174.700 0.110 0.000 1.021 335 T CA -0.638 61.504 62.100 0.070 0.000 1.000 335 T CB 1.487 70.374 68.868 0.031 0.000 1.034 335 T HN 0.558 nan 8.240 nan 0.000 0.467 336 I N 1.878 122.573 120.570 0.207 0.000 2.827 336 I HA 0.661 4.830 4.170 -0.001 0.000 0.298 336 I C -1.185 175.106 176.117 0.290 0.000 1.235 336 I CA -0.274 61.171 61.300 0.241 0.000 1.021 336 I CB 1.866 40.051 38.000 0.308 0.000 1.259 336 I HN 0.873 nan 8.210 nan 0.000 0.427 337 S N 4.495 120.259 115.700 0.107 0.000 2.615 337 S HA 0.434 4.903 4.470 -0.001 0.000 0.269 337 S C -1.128 173.172 174.600 -0.501 0.000 1.161 337 S CA -1.035 57.065 58.200 -0.167 0.000 0.817 337 S CB 1.605 64.740 63.200 -0.107 0.000 1.131 337 S HN 0.697 nan 8.310 nan 0.000 0.467 338 K N 1.751 121.519 120.400 -1.053 0.000 2.412 338 K HA 0.224 4.543 4.320 -0.001 0.000 0.284 338 K C 0.385 176.791 176.600 -0.324 0.000 1.046 338 K CA 0.052 55.856 56.287 -0.805 0.000 0.999 338 K CB 0.222 32.113 32.500 -1.016 0.000 0.941 338 K HN 0.767 nan 8.250 nan 0.000 0.474 339 T N 3.002 117.469 114.554 -0.145 0.000 2.930 339 T HA 0.119 4.468 4.350 -0.001 0.000 0.306 339 T C -0.271 174.422 174.700 -0.012 0.000 1.045 339 T CA -0.579 61.495 62.100 -0.044 0.000 1.134 339 T CB 0.489 69.369 68.868 0.021 0.000 0.961 339 T HN 0.406 nan 8.240 nan 0.000 0.545 340 K N 2.654 123.064 120.400 0.016 0.000 2.295 340 K HA 0.703 5.023 4.320 -0.001 0.000 0.270 340 K C 0.675 177.365 176.600 0.151 0.000 1.011 340 K CA -0.187 56.132 56.287 0.053 0.000 0.953 340 K CB 0.813 33.332 32.500 0.033 0.000 0.956 340 K HN 1.052 nan 8.250 nan 0.000 0.477 341 G N 0.175 109.100 108.800 0.208 0.000 2.349 341 G HA2 0.302 4.261 3.960 -0.001 0.000 0.294 341 G HA3 0.302 4.261 3.960 -0.001 0.000 0.294 341 G C -1.481 173.603 174.900 0.305 0.000 1.380 341 G CA -1.097 44.206 45.100 0.337 0.000 0.811 341 G HN 0.257 nan 8.290 nan 0.000 0.519 342 R N 0.291 120.909 120.500 0.198 0.000 2.442 342 R HA 0.375 4.714 4.340 -0.001 0.000 0.291 342 R C -2.470 174.140 176.300 0.516 0.000 1.069 342 R CA -1.743 54.476 56.100 0.198 0.000 1.022 342 R CB 0.408 30.702 30.300 -0.010 0.000 0.976 342 R HN 0.184 nan 8.270 nan 0.000 0.443 343 P HA 0.307 nan 4.420 nan 0.000 0.297 343 P C -0.874 176.614 177.300 0.312 0.000 1.331 343 P CA -0.341 62.981 63.100 0.369 0.000 0.803 343 P CB 1.025 32.872 31.700 0.245 0.000 0.929 344 K N 2.267 122.889 120.400 0.369 0.000 2.376 344 K HA 0.681 5.000 4.320 -0.001 0.000 0.257 344 K C -0.350 176.389 176.600 0.232 0.000 0.939 344 K CA -0.867 55.572 56.287 0.252 0.000 0.809 344 K CB 2.552 35.180 32.500 0.213 0.000 1.121 344 K HN 0.386 nan 8.250 nan 0.000 0.425 345 A N 4.413 127.330 122.820 0.160 0.000 2.445 345 A HA 0.265 4.584 4.320 -0.001 0.000 0.242 345 A C -2.068 175.498 177.584 -0.031 0.000 1.075 345 A CA -0.933 51.142 52.037 0.063 0.000 0.777 345 A CB -0.424 18.623 19.000 0.079 0.000 1.013 345 A HN 0.426 nan 8.150 nan 0.000 0.493 346 P HA 0.114 nan 4.420 nan 0.000 0.271 346 P C -0.984 176.257 177.300 -0.097 0.000 1.218 346 P CA -0.095 62.951 63.100 -0.089 0.000 0.780 346 P CB 0.620 32.119 31.700 -0.335 0.000 0.901 347 Q N 1.207 120.971 119.800 -0.059 0.000 2.261 347 Q HA 0.424 4.763 4.340 -0.001 0.000 0.252 347 Q C -0.300 175.464 176.000 -0.393 0.000 0.915 347 Q CA -0.607 55.058 55.803 -0.230 0.000 0.915 347 Q CB 1.301 29.968 28.738 -0.119 0.000 1.204 347 Q HN 0.229 nan 8.270 nan 0.000 0.421 348 V N 3.521 123.054 119.914 -0.634 0.000 2.588 348 V HA 0.493 4.612 4.120 -0.001 0.000 0.304 348 V C -1.223 174.468 176.094 -0.672 0.000 1.042 348 V CA -0.805 61.203 62.300 -0.487 0.000 0.877 348 V CB 1.158 32.778 31.823 -0.338 0.000 0.996 348 V HN 0.617 nan 8.190 nan 0.000 0.425 349 Y N 1.236 121.507 120.300 -0.049 0.000 2.492 349 Y HA 0.637 5.186 4.550 -0.001 0.000 0.346 349 Y C 0.422 176.329 175.900 0.012 0.000 0.997 349 Y CA -0.988 57.107 58.100 -0.008 0.000 1.025 349 Y CB 2.371 40.838 38.460 0.013 0.000 1.263 349 Y HN 0.650 nan 8.280 nan 0.000 0.454 350 T N 1.710 116.381 114.554 0.195 0.000 2.758 350 T HA 0.710 5.060 4.350 -0.001 0.000 0.285 350 T C -0.732 174.102 174.700 0.223 0.000 0.981 350 T CA -0.762 61.462 62.100 0.207 0.000 0.965 350 T CB 0.346 69.334 68.868 0.200 0.000 0.927 350 T HN 0.490 nan 8.240 nan 0.000 0.448 351 L N 5.269 126.618 121.223 0.210 0.000 2.307 351 L HA 0.519 4.858 4.340 -0.001 0.000 0.282 351 L C -1.875 175.045 176.870 0.084 0.000 1.051 351 L CA -2.486 52.441 54.840 0.145 0.000 0.804 351 L CB 1.463 43.600 42.059 0.130 0.000 1.197 351 L HN 0.445 nan 8.230 nan 0.000 0.431 352 P HA 0.272 nan 4.420 nan 0.000 0.274 352 P C -2.655 174.564 177.300 -0.135 0.000 1.256 352 P CA -1.566 61.526 63.100 -0.013 0.000 0.795 352 P CB -0.207 31.598 31.700 0.174 0.000 1.038 353 P HA 0.127 nan 4.420 nan 0.000 0.268 353 P C -2.055 175.180 177.300 -0.108 0.000 1.208 353 P CA -0.622 62.322 63.100 -0.260 0.000 0.777 353 P CB -1.195 30.282 31.700 -0.372 0.000 0.875 354 P HA 0.014 nan 4.420 nan 0.000 0.269 354 P C 0.454 177.737 177.300 -0.028 0.000 1.209 354 P CA -0.051 63.020 63.100 -0.047 0.000 0.776 354 P CB 0.704 32.372 31.700 -0.052 0.000 0.876 355 K N 2.308 122.705 120.400 -0.005 0.000 2.044 355 K HA -0.189 4.130 4.320 -0.001 0.000 0.210 355 K C 1.837 178.439 176.600 0.004 0.000 1.049 355 K CA 1.741 58.035 56.287 0.011 0.000 0.927 355 K CB -0.692 31.818 32.500 0.017 0.000 0.713 355 K HN 0.575 nan 8.250 nan 0.000 0.443 356 E N 1.290 121.486 120.200 -0.007 0.000 2.023 356 E HA -0.249 4.100 4.350 -0.001 0.000 0.196 356 E C 2.025 178.617 176.600 -0.013 0.000 1.003 356 E CA 1.124 57.519 56.400 -0.009 0.000 0.809 356 E CB -0.719 28.972 29.700 -0.014 0.000 0.755 356 E HN 0.398 nan 8.360 nan 0.000 0.449 357 Q N -0.438 119.345 119.800 -0.029 0.000 2.404 357 Q HA -0.165 4.174 4.340 -0.001 0.000 0.214 357 Q C 1.795 177.781 176.000 -0.024 0.000 0.992 357 Q CA 1.170 56.949 55.803 -0.041 0.000 0.899 357 Q CB -0.223 28.470 28.738 -0.076 0.000 0.921 357 Q HN 0.191 nan 8.270 nan 0.000 0.453 358 M N -1.003 118.597 119.600 -0.001 0.000 2.521 358 M HA -0.116 4.363 4.480 -0.001 0.000 0.260 358 M C 0.313 176.638 176.300 0.040 0.000 1.068 358 M CA 0.769 56.091 55.300 0.037 0.000 1.060 358 M CB -0.436 32.200 32.600 0.060 0.000 1.398 358 M HN 0.086 nan 8.290 nan 0.000 0.473 359 A N 0.118 122.949 122.820 0.019 0.000 2.702 359 A HA 0.598 4.917 4.320 -0.001 0.000 0.305 359 A C 0.126 177.712 177.584 0.003 0.000 1.213 359 A CA -0.721 51.327 52.037 0.018 0.000 0.745 359 A CB 0.988 19.999 19.000 0.018 0.000 1.161 359 A HN 0.264 nan 8.150 nan 0.000 0.445 360 K N 0.488 120.887 120.400 -0.002 0.000 2.175 360 K HA 0.343 4.662 4.320 -0.001 0.000 0.257 360 K C -0.328 176.269 176.600 -0.006 0.000 1.026 360 K CA -0.849 55.432 56.287 -0.010 0.000 0.866 360 K CB 0.998 33.483 32.500 -0.025 0.000 1.474 360 K HN 0.297 nan 8.250 nan 0.000 0.442 361 D N 0.947 121.340 120.400 -0.012 0.000 2.084 361 D HA -0.046 4.594 4.640 -0.001 0.000 0.196 361 D C -0.285 176.005 176.300 -0.016 0.000 0.985 361 D CA 1.647 55.642 54.000 -0.009 0.000 0.826 361 D CB 0.290 41.084 40.800 -0.011 0.000 0.978 361 D HN 0.138 nan 8.370 nan 0.000 0.456 362 K N -0.342 120.035 120.400 -0.039 0.000 2.208 362 K HA 0.516 4.835 4.320 -0.001 0.000 0.247 362 K C -0.527 176.013 176.600 -0.100 0.000 0.953 362 K CA -0.893 55.353 56.287 -0.068 0.000 0.837 362 K CB 2.992 35.442 32.500 -0.082 0.000 1.131 362 K HN -0.118 nan 8.250 nan 0.000 0.431 363 V N -2.034 117.786 119.914 -0.156 0.000 3.177 363 V HA 0.637 4.757 4.120 -0.001 0.000 0.319 363 V C -0.500 175.417 176.094 -0.294 0.000 1.125 363 V CA -0.699 61.465 62.300 -0.227 0.000 1.029 363 V CB 1.917 33.554 31.823 -0.309 0.000 1.119 363 V HN 0.633 nan 8.190 nan 0.000 0.452 364 S N 1.786 117.299 115.700 -0.313 0.000 2.605 364 S HA 0.661 5.130 4.470 -0.001 0.000 0.308 364 S C -0.579 173.796 174.600 -0.374 0.000 1.113 364 S CA -0.480 57.530 58.200 -0.316 0.000 1.049 364 S CB 0.947 64.024 63.200 -0.204 0.000 1.001 364 S HN 0.674 nan 8.310 nan 0.000 0.480 365 L N 2.812 123.748 121.223 -0.477 0.000 2.326 365 L HA 0.466 4.805 4.340 -0.001 0.000 0.278 365 L C 0.168 176.962 176.870 -0.127 0.000 1.092 365 L CA -0.243 54.358 54.840 -0.397 0.000 0.810 365 L CB 1.144 42.847 42.059 -0.593 0.000 1.153 365 L HN 0.498 nan 8.230 nan 0.000 0.439 366 T N 1.711 116.334 114.554 0.115 0.000 2.786 366 T HA 0.201 4.550 4.350 -0.001 0.000 0.283 366 T C -0.661 174.317 174.700 0.463 0.000 0.992 366 T CA -0.324 61.956 62.100 0.301 0.000 0.954 366 T CB 1.217 70.211 68.868 0.210 0.000 0.934 366 T HN 0.603 nan 8.240 nan 0.000 0.440 367 c N 6.688 125.616 118.600 0.547 0.000 2.295 367 c HA 0.766 5.335 4.570 -0.001 0.000 0.331 367 c C 0.109 174.329 174.090 0.216 0.000 1.280 367 c CA -0.840 55.621 56.329 0.220 0.000 1.746 367 c CB -0.917 41.490 42.510 -0.172 0.000 2.328 367 c HN 0.996 nan 8.230 nan 0.000 0.521 368 M N 7.839 127.533 119.600 0.157 0.000 2.243 368 M HA 0.644 5.123 4.480 -0.001 0.000 0.324 368 M C -1.579 174.744 176.300 0.038 0.000 1.031 368 M CA -0.305 54.997 55.300 0.002 0.000 0.949 368 M CB 0.789 33.406 32.600 0.029 0.000 1.615 368 M HN 0.656 nan 8.290 nan 0.000 0.430 369 I N 5.193 125.759 120.570 -0.007 0.000 2.439 369 I HA 0.431 4.600 4.170 -0.001 0.000 0.283 369 I C -0.376 175.913 176.117 0.287 0.000 1.023 369 I CA -0.493 60.842 61.300 0.059 0.000 1.100 369 I CB 2.051 40.024 38.000 -0.045 0.000 1.238 369 I HN 0.728 nan 8.210 nan 0.000 0.445 370 T N -0.152 114.577 114.554 0.291 0.000 2.907 370 T HA 0.504 4.853 4.350 -0.001 0.000 0.290 370 T C 0.029 174.916 174.700 0.311 0.000 1.066 370 T CA -0.492 61.794 62.100 0.310 0.000 1.012 370 T CB 2.062 71.035 68.868 0.174 0.000 1.184 370 T HN 0.732 nan 8.240 nan 0.000 0.522 371 D N -0.818 119.692 120.400 0.184 0.000 3.090 371 D HA -0.167 4.473 4.640 -0.001 0.000 0.215 371 D C -0.400 176.007 176.300 0.179 0.000 1.140 371 D CA 1.192 55.272 54.000 0.133 0.000 0.937 371 D CB -2.112 38.762 40.800 0.122 0.000 1.108 371 D HN 0.681 nan 8.370 nan 0.000 0.420 372 F N -0.889 119.116 119.950 0.092 0.000 2.422 372 F HA 0.749 5.275 4.527 -0.001 0.000 0.333 372 F C -0.655 175.322 175.800 0.295 0.000 1.095 372 F CA -1.435 56.580 58.000 0.025 0.000 1.038 372 F CB 0.958 39.751 39.000 -0.344 0.000 1.156 372 F HN -0.100 nan 8.300 nan 0.000 0.483 373 F N 4.527 124.662 119.950 0.310 0.000 2.588 373 F HA 0.667 5.193 4.527 -0.001 0.000 0.310 373 F C -2.566 173.518 175.800 0.475 0.000 1.082 373 F CA -2.626 55.582 58.000 0.346 0.000 0.929 373 F CB 2.422 41.562 39.000 0.233 0.000 1.254 373 F HN 0.395 nan 8.300 nan 0.000 0.455 374 P HA 0.090 nan 4.420 nan 0.000 0.286 374 P C -0.398 176.688 177.300 -0.357 0.000 1.293 374 P CA 0.089 62.415 63.100 -1.290 0.000 0.770 374 P CB 0.612 31.703 31.700 -1.015 0.000 1.206 375 E N -0.858 118.971 120.200 -0.618 0.000 2.481 375 E HA -0.014 4.335 4.350 -0.001 0.000 0.195 375 E C -0.449 176.163 176.600 0.018 0.000 1.047 375 E CA 0.494 56.604 56.400 -0.483 0.000 0.867 375 E CB -1.282 27.647 29.700 -1.285 0.000 0.858 375 E HN 0.390 nan 8.360 nan 0.000 0.513 376 D N 1.300 121.671 120.400 -0.048 0.000 2.383 376 D HA 0.418 5.058 4.640 -0.001 0.000 0.252 376 D C -0.266 176.053 176.300 0.031 0.000 1.166 376 D CA 0.362 54.350 54.000 -0.021 0.000 0.879 376 D CB 0.857 41.614 40.800 -0.072 0.000 1.164 376 D HN 0.116 nan 8.370 nan 0.000 0.462 377 I N 0.901 121.475 120.570 0.007 0.000 2.984 377 I HA 0.417 4.586 4.170 -0.001 0.000 0.303 377 I C -1.444 174.635 176.117 -0.064 0.000 1.381 377 I CA -0.452 60.816 61.300 -0.053 0.000 0.988 377 I CB 2.295 40.150 38.000 -0.242 0.000 1.307 377 I HN 0.338 nan 8.210 nan 0.000 0.460 378 T N 4.654 119.160 114.554 -0.082 0.000 2.886 378 T HA 0.806 5.155 4.350 -0.001 0.000 0.292 378 T C -1.779 172.868 174.700 -0.089 0.000 1.012 378 T CA -0.395 61.673 62.100 -0.055 0.000 0.982 378 T CB 1.434 70.282 68.868 -0.033 0.000 1.018 378 T HN 0.357 nan 8.240 nan 0.000 0.451 379 V N 5.023 124.893 119.914 -0.074 0.000 2.733 379 V HA 0.742 4.861 4.120 -0.001 0.000 0.306 379 V C -0.461 175.513 176.094 -0.200 0.000 1.084 379 V CA -0.749 61.453 62.300 -0.163 0.000 0.905 379 V CB 1.712 33.443 31.823 -0.153 0.000 1.010 379 V HN 1.080 nan 8.190 nan 0.000 0.424 380 E N 2.734 122.713 120.200 -0.369 0.000 2.456 380 E HA 0.553 4.902 4.350 -0.001 0.000 0.278 380 E C -2.144 174.096 176.600 -0.600 0.000 1.034 380 E CA -1.003 55.025 56.400 -0.619 0.000 0.846 380 E CB 1.935 31.507 29.700 -0.214 0.000 1.460 380 E HN 0.406 nan 8.360 nan 0.000 0.463 381 W N 0.771 121.734 121.300 -0.562 0.000 2.761 381 W HA 0.396 5.054 4.660 -0.002 0.000 0.340 381 W C -0.396 176.107 176.519 -0.027 0.000 1.072 381 W CA -0.308 56.914 57.345 -0.205 0.000 1.215 381 W CB 1.778 31.157 29.460 -0.135 0.000 1.420 381 W HN 0.459 nan 8.180 nan 0.000 0.519 382 E N 0.298 120.674 120.200 0.294 0.000 2.392 382 E HA 0.670 5.019 4.350 -0.001 0.000 0.269 382 E C -1.492 175.267 176.600 0.266 0.000 0.924 382 E CA -1.060 55.486 56.400 0.245 0.000 0.784 382 E CB 2.010 31.789 29.700 0.133 0.000 1.292 382 E HN 0.111 nan 8.360 nan 0.000 0.447 383 S N 1.383 117.176 115.700 0.155 0.000 2.659 383 S HA 0.259 4.728 4.470 -0.001 0.000 0.312 383 S C -0.498 174.080 174.600 -0.037 0.000 1.114 383 S CA -0.553 57.626 58.200 -0.035 0.000 1.063 383 S CB 0.010 63.088 63.200 -0.204 0.000 0.996 383 S HN 0.663 nan 8.310 nan 0.000 0.478 384 N N 3.330 122.001 118.700 -0.049 0.000 2.601 384 N HA -0.206 4.533 4.740 -0.001 0.000 0.298 384 N C 1.118 176.631 175.510 0.005 0.000 1.227 384 N CA 1.723 54.760 53.050 -0.023 0.000 0.732 384 N CB -1.114 37.349 38.487 -0.039 0.000 0.964 384 N HN 1.250 nan 8.380 nan 0.000 0.549 385 G N 1.597 110.409 108.800 0.020 0.000 2.391 385 G HA2 -0.382 3.578 3.960 -0.001 0.000 0.261 385 G HA3 -0.382 3.578 3.960 -0.001 0.000 0.261 385 G C 0.085 175.011 174.900 0.043 0.000 0.985 385 G CA 1.115 46.232 45.100 0.027 0.000 0.638 385 G HN 0.741 nan 8.290 nan 0.000 0.562 386 Q N 1.163 120.994 119.800 0.051 0.000 2.344 386 Q HA 0.324 4.663 4.340 -0.001 0.000 0.253 386 Q C -2.322 173.745 176.000 0.113 0.000 1.050 386 Q CA -1.897 53.949 55.803 0.070 0.000 0.912 386 Q CB 1.008 29.783 28.738 0.061 0.000 1.258 386 Q HN 0.241 nan 8.270 nan 0.000 0.443 387 P HA -0.040 nan 4.420 nan 0.000 0.260 387 P C -0.561 176.867 177.300 0.213 0.000 1.207 387 P CA 0.162 63.363 63.100 0.168 0.000 0.780 387 P CB 0.305 32.099 31.700 0.157 0.000 0.789 388 A N 4.353 127.336 122.820 0.272 0.000 2.577 388 A HA -0.067 4.252 4.320 -0.001 0.000 0.233 388 A C 1.438 179.199 177.584 0.295 0.000 1.076 388 A CA 0.596 52.804 52.037 0.286 0.000 0.767 388 A CB 0.187 19.385 19.000 0.330 0.000 1.017 388 A HN 0.498 nan 8.150 nan 0.000 0.511 389 E N 0.424 120.740 120.200 0.193 0.000 2.132 389 E HA -0.010 4.339 4.350 -0.001 0.000 0.193 389 E C 0.505 177.134 176.600 0.050 0.000 0.951 389 E CA 0.587 57.061 56.400 0.124 0.000 0.843 389 E CB -0.130 29.609 29.700 0.065 0.000 0.807 389 E HN 0.761 nan 8.360 nan 0.000 0.467 390 N N 0.762 119.479 118.700 0.028 0.000 3.322 390 N HA 0.076 4.815 4.740 -0.001 0.000 0.290 390 N C -1.172 174.300 175.510 -0.064 0.000 1.297 390 N CA -0.131 52.882 53.050 -0.061 0.000 1.167 390 N CB 0.052 38.498 38.487 -0.069 0.000 1.434 390 N HN 0.020 nan 8.380 nan 0.000 0.526 391 Y N -0.430 119.829 120.300 -0.069 0.000 2.562 391 Y HA 0.659 5.208 4.550 -0.002 0.000 0.343 391 Y C -1.057 174.862 175.900 0.033 0.000 1.025 391 Y CA -1.037 57.023 58.100 -0.067 0.000 1.082 391 Y CB 1.150 39.605 38.460 -0.009 0.000 1.264 391 Y HN -0.208 nan 8.280 nan 0.000 0.478 392 K N 2.473 122.959 120.400 0.142 0.000 2.468 392 K HA 0.364 4.684 4.320 -0.001 0.000 0.252 392 K C -1.702 175.062 176.600 0.273 0.000 0.932 392 K CA -0.888 55.450 56.287 0.085 0.000 0.794 392 K CB 2.110 34.620 32.500 0.017 0.000 1.241 392 K HN 0.806 nan 8.250 nan 0.000 0.428 393 N N 0.863 119.718 118.700 0.257 0.000 2.456 393 N HA 0.295 5.034 4.740 -0.001 0.000 0.296 393 N C -0.253 175.366 175.510 0.182 0.000 1.102 393 N CA -0.292 52.919 53.050 0.269 0.000 0.924 393 N CB 1.540 40.181 38.487 0.257 0.000 1.186 393 N HN 0.598 nan 8.380 nan 0.000 0.492 394 T N -1.320 113.353 114.554 0.197 0.000 2.874 394 T HA 0.330 4.679 4.350 -0.001 0.000 0.281 394 T C 0.217 174.989 174.700 0.120 0.000 0.994 394 T CA -0.645 61.546 62.100 0.151 0.000 1.015 394 T CB 0.525 69.504 68.868 0.185 0.000 1.028 394 T HN 0.338 nan 8.240 nan 0.000 0.523 395 Q N 1.524 121.372 119.800 0.080 0.000 2.394 395 Q HA 0.349 4.689 4.340 -0.001 0.000 0.248 395 Q C -2.397 173.628 176.000 0.042 0.000 0.992 395 Q CA -1.512 54.328 55.803 0.061 0.000 0.888 395 Q CB -0.182 28.582 28.738 0.044 0.000 1.257 395 Q HN 0.488 nan 8.270 nan 0.000 0.462 396 P HA 0.010 nan 4.420 nan 0.000 0.268 396 P C -0.937 176.345 177.300 -0.030 0.000 1.205 396 P CA 0.382 63.514 63.100 0.055 0.000 0.771 396 P CB 0.542 32.328 31.700 0.142 0.000 0.858 397 I N 2.777 123.165 120.570 -0.302 0.000 2.530 397 I HA 0.352 4.521 4.170 -0.001 0.000 0.297 397 I C 0.322 176.248 176.117 -0.317 0.000 1.011 397 I CA -0.896 60.192 61.300 -0.353 0.000 1.107 397 I CB 1.650 39.182 38.000 -0.780 0.000 1.285 397 I HN 0.363 nan 8.210 nan 0.000 0.436 398 M N 4.811 124.247 119.600 -0.274 0.000 2.194 398 M HA 0.093 4.572 4.480 -0.001 0.000 0.347 398 M C -0.136 176.023 176.300 -0.234 0.000 1.439 398 M CA 0.125 55.082 55.300 -0.572 0.000 1.131 398 M CB 0.251 32.596 32.600 -0.424 0.000 1.733 398 M HN 0.496 nan 8.290 nan 0.000 0.467 399 D N 2.711 122.992 120.400 -0.200 0.000 2.411 399 D HA 0.068 4.707 4.640 -0.001 0.000 0.251 399 D C 1.138 177.406 176.300 -0.054 0.000 1.201 399 D CA 0.171 54.183 54.000 0.019 0.000 0.996 399 D CB 1.437 42.278 40.800 0.068 0.000 1.101 399 D HN 0.783 nan 8.370 nan 0.000 0.504 400 T N 0.097 114.640 114.554 -0.017 0.000 2.564 400 T HA -0.300 4.049 4.350 -0.001 0.000 0.264 400 T C 1.016 175.689 174.700 -0.046 0.000 1.100 400 T CA 2.480 64.562 62.100 -0.030 0.000 1.171 400 T CB -0.588 68.265 68.868 -0.024 0.000 0.863 400 T HN 0.586 nan 8.240 nan 0.000 0.430 401 D N 0.197 120.569 120.400 -0.047 0.000 2.332 401 D HA 0.243 4.882 4.640 -0.001 0.000 0.244 401 D C 1.447 177.704 176.300 -0.072 0.000 1.136 401 D CA 0.960 54.930 54.000 -0.050 0.000 0.884 401 D CB -1.076 39.703 40.800 -0.035 0.000 0.906 401 D HN 0.823 nan 8.370 nan 0.000 0.520 402 G N -0.270 108.468 108.800 -0.103 0.000 2.205 402 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.261 402 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.261 402 G C 0.491 175.302 174.900 -0.148 0.000 0.980 402 G CA 0.584 45.603 45.100 -0.134 0.000 0.632 402 G HN 0.854 nan 8.290 nan 0.000 0.533 403 S N -0.802 114.824 115.700 -0.124 0.000 2.713 403 S HA 0.803 5.272 4.470 -0.001 0.000 0.277 403 S C -0.230 174.182 174.600 -0.312 0.000 1.168 403 S CA -0.732 57.433 58.200 -0.059 0.000 0.994 403 S CB 1.548 64.752 63.200 0.006 0.000 1.054 403 S HN 0.428 nan 8.310 nan 0.000 0.555 404 Y N 0.306 120.381 120.300 -0.376 0.000 2.487 404 Y HA 0.666 5.216 4.550 -0.000 0.000 0.337 404 Y C -0.111 175.325 175.900 -0.773 0.000 1.076 404 Y CA -0.995 56.694 58.100 -0.685 0.000 1.115 404 Y CB 1.601 39.489 38.460 -0.953 0.000 1.235 404 Y HN 0.798 nan 8.280 nan 0.000 0.468 405 F N -0.698 119.083 119.950 -0.281 0.000 2.640 405 F HA 0.953 5.479 4.527 -0.001 0.000 0.324 405 F C -1.826 174.110 175.800 0.226 0.000 1.077 405 F CA -1.554 56.469 58.000 0.039 0.000 0.965 405 F CB 1.104 40.089 39.000 -0.026 0.000 1.351 405 F HN 0.193 nan 8.300 nan 0.000 0.487 406 V N 1.289 121.395 119.914 0.319 0.000 3.000 406 V HA 0.393 4.512 4.120 -0.001 0.000 0.300 406 V C -1.676 174.529 176.094 0.186 0.000 1.251 406 V CA -0.871 61.568 62.300 0.232 0.000 0.972 406 V CB 2.137 34.151 31.823 0.318 0.000 1.065 406 V HN 0.836 nan 8.190 nan 0.000 0.431 407 Y N 1.276 121.732 120.300 0.261 0.000 2.509 407 Y HA 0.740 5.290 4.550 -0.001 0.000 0.341 407 Y C 0.394 176.426 175.900 0.219 0.000 1.038 407 Y CA -0.458 57.789 58.100 0.246 0.000 1.089 407 Y CB 2.341 40.944 38.460 0.238 0.000 1.241 407 Y HN 0.546 nan 8.280 nan 0.000 0.468 408 S N 2.391 118.353 115.700 0.435 0.000 2.594 408 S HA 0.438 4.907 4.470 -0.001 0.000 0.296 408 S C -1.433 173.491 174.600 0.539 0.000 1.124 408 S CA -0.860 57.621 58.200 0.467 0.000 1.011 408 S CB 0.670 64.125 63.200 0.426 0.000 1.016 408 S HN 0.613 nan 8.310 nan 0.000 0.485 409 K N 4.249 124.874 120.400 0.375 0.000 2.307 409 K HA 0.569 4.888 4.320 -0.001 0.000 0.263 409 K C -1.565 174.992 176.600 -0.072 0.000 0.973 409 K CA -0.787 55.589 56.287 0.148 0.000 0.846 409 K CB 1.073 33.611 32.500 0.062 0.000 1.100 409 K HN 0.535 nan 8.250 nan 0.000 0.438 410 L N 4.587 125.517 121.223 -0.487 0.000 2.305 410 L HA 0.364 4.703 4.340 -0.001 0.000 0.284 410 L C -0.836 175.709 176.870 -0.541 0.000 1.013 410 L CA -0.207 54.183 54.840 -0.750 0.000 0.819 410 L CB 1.366 42.378 42.059 -1.746 0.000 1.227 410 L HN 0.620 nan 8.230 nan 0.000 0.417 411 N N 4.382 122.872 118.700 -0.351 0.000 2.411 411 N HA 0.383 5.122 4.740 -0.001 0.000 0.259 411 N C -0.770 174.569 175.510 -0.285 0.000 1.103 411 N CA -0.059 52.825 53.050 -0.276 0.000 0.954 411 N CB 1.381 39.767 38.487 -0.167 0.000 1.085 411 N HN 0.532 nan 8.380 nan 0.000 0.485 412 V N 0.838 120.562 119.914 -0.316 0.000 3.074 412 V HA 0.460 4.579 4.120 -0.001 0.000 0.314 412 V C -0.405 175.628 176.094 -0.101 0.000 1.117 412 V CA -1.026 61.128 62.300 -0.243 0.000 1.014 412 V CB 2.024 33.538 31.823 -0.516 0.000 1.057 412 V HN 0.387 nan 8.190 nan 0.000 0.438 413 Q N 1.737 121.544 119.800 0.011 0.000 2.327 413 Q HA 0.330 4.669 4.340 -0.001 0.000 0.254 413 Q C 1.266 177.329 176.000 0.104 0.000 0.952 413 Q CA 0.150 55.982 55.803 0.049 0.000 0.884 413 Q CB 1.546 30.329 28.738 0.074 0.000 1.224 413 Q HN 0.865 nan 8.270 nan 0.000 0.422 414 K N 0.153 120.609 120.400 0.093 0.000 2.097 414 K HA -0.135 4.184 4.320 -0.001 0.000 0.205 414 K C 1.446 178.147 176.600 0.169 0.000 1.050 414 K CA 1.482 57.867 56.287 0.165 0.000 0.938 414 K CB -0.233 32.340 32.500 0.122 0.000 0.718 414 K HN 0.583 nan 8.250 nan 0.000 0.442 415 S N 0.823 116.591 115.700 0.113 0.000 2.484 415 S HA -0.188 4.281 4.470 -0.001 0.000 0.250 415 S C 1.602 176.273 174.600 0.118 0.000 0.995 415 S CA 1.484 59.740 58.200 0.093 0.000 0.967 415 S CB -0.335 62.905 63.200 0.067 0.000 0.752 415 S HN 0.366 nan 8.310 nan 0.000 0.517 416 N N -0.256 118.555 118.700 0.184 0.000 2.557 416 N HA 0.075 4.814 4.740 -0.001 0.000 0.217 416 N C 1.132 176.880 175.510 0.397 0.000 1.062 416 N CA 0.419 53.623 53.050 0.257 0.000 0.863 416 N CB -0.338 38.332 38.487 0.305 0.000 1.390 416 N HN 0.592 nan 8.380 nan 0.000 0.445 417 W N 2.373 123.794 121.300 0.202 0.000 2.374 417 W HA -0.104 4.555 4.660 -0.002 0.000 0.288 417 W C 1.291 177.891 176.519 0.134 0.000 1.218 417 W CA 1.039 58.502 57.345 0.198 0.000 1.245 417 W CB 0.303 29.799 29.460 0.061 0.000 1.126 417 W HN 0.183 nan 8.180 nan 0.000 0.545 418 E N 0.428 120.700 120.200 0.120 0.000 2.047 418 E HA -0.150 4.199 4.350 -0.001 0.000 0.191 418 E C 2.065 178.641 176.600 -0.041 0.000 0.987 418 E CA 1.167 57.563 56.400 -0.007 0.000 0.799 418 E CB -0.535 29.193 29.700 0.046 0.000 0.752 418 E HN 0.121 nan 8.360 nan 0.000 0.449 419 A N 0.871 123.700 122.820 0.015 0.000 2.219 419 A HA 0.041 4.360 4.320 -0.001 0.000 0.201 419 A C 1.314 178.871 177.584 -0.046 0.000 1.345 419 A CA 1.177 53.212 52.037 -0.004 0.000 0.930 419 A CB -1.510 17.505 19.000 0.024 0.000 0.743 419 A HN 0.428 nan 8.150 nan 0.000 0.519 420 G N -0.311 108.432 108.800 -0.095 0.000 2.687 420 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.303 420 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.303 420 G C 0.221 175.036 174.900 -0.141 0.000 1.209 420 G CA 0.224 45.245 45.100 -0.132 0.000 0.968 420 G HN 1.464 nan 8.290 nan 0.000 0.549 421 N N 0.036 118.663 118.700 -0.122 0.000 3.585 421 N HA -0.107 4.633 4.740 -0.001 0.000 0.280 421 N C -0.254 175.137 175.510 -0.199 0.000 1.982 421 N CA 1.352 54.294 53.050 -0.181 0.000 2.260 421 N CB -0.956 37.450 38.487 -0.136 0.000 0.635 421 N HN 0.992 nan 8.380 nan 0.000 0.546 422 T N 4.257 118.684 114.554 -0.212 0.000 2.832 422 T HA 0.515 4.864 4.350 -0.001 0.000 0.296 422 T C 0.121 174.690 174.700 -0.218 0.000 0.968 422 T CA 0.185 62.225 62.100 -0.100 0.000 1.107 422 T CB 0.216 69.062 68.868 -0.036 0.000 0.916 422 T HN 0.223 nan 8.240 nan 0.000 0.517 423 F N 1.460 121.555 119.950 0.241 0.000 2.495 423 F HA 0.463 4.989 4.527 -0.002 0.000 0.327 423 F C 0.755 176.748 175.800 0.321 0.000 1.103 423 F CA -0.785 57.403 58.000 0.312 0.000 0.949 423 F CB 2.252 41.489 39.000 0.394 0.000 1.142 423 F HN 0.338 nan 8.300 nan 0.000 0.457 424 T N 2.330 117.171 114.554 0.477 0.000 2.841 424 T HA 0.183 4.532 4.350 -0.001 0.000 0.285 424 T C -1.232 173.459 174.700 -0.015 0.000 0.991 424 T CA -0.462 61.761 62.100 0.205 0.000 0.966 424 T CB 1.207 70.137 68.868 0.103 0.000 0.962 424 T HN 0.711 nan 8.240 nan 0.000 0.438 425 c N 4.507 122.860 118.600 -0.412 0.000 2.349 425 c HA 0.591 5.161 4.570 -0.001 0.000 0.348 425 c C 0.458 174.253 174.090 -0.492 0.000 1.223 425 c CA -0.260 55.551 56.329 -0.863 0.000 1.746 425 c CB -1.738 40.172 42.510 -1.000 0.000 2.360 425 c HN 0.856 nan 8.230 nan 0.000 0.533 426 S N 4.460 119.909 115.700 -0.419 0.000 2.437 426 S HA 0.615 5.084 4.470 -0.001 0.000 0.305 426 S C -0.528 173.899 174.600 -0.287 0.000 1.109 426 S CA -0.509 57.520 58.200 -0.285 0.000 1.099 426 S CB 1.443 64.624 63.200 -0.032 0.000 1.004 426 S HN 0.655 nan 8.310 nan 0.000 0.475 427 V N 4.435 124.154 119.914 -0.326 0.000 2.495 427 V HA 0.516 4.635 4.120 -0.001 0.000 0.298 427 V C -0.671 175.324 176.094 -0.166 0.000 1.031 427 V CA -0.681 61.463 62.300 -0.260 0.000 0.871 427 V CB 1.586 33.225 31.823 -0.306 0.000 0.988 427 V HN 0.703 nan 8.190 nan 0.000 0.432 428 L N 4.357 125.531 121.223 -0.081 0.000 2.333 428 L HA 0.704 5.043 4.340 -0.001 0.000 0.280 428 L C -0.723 176.150 176.870 0.005 0.000 1.004 428 L CA -0.079 54.762 54.840 0.003 0.000 0.820 428 L CB 1.544 43.610 42.059 0.012 0.000 1.247 428 L HN 0.836 nan 8.230 nan 0.000 0.416 429 H N 0.569 119.595 119.070 -0.073 0.000 3.085 429 H HA 0.166 4.721 4.556 -0.001 0.000 0.356 429 H C 0.151 175.485 175.328 0.009 0.000 1.178 429 H CA -0.550 55.450 56.048 -0.080 0.000 1.214 429 H CB 1.467 31.142 29.762 -0.144 0.000 1.881 429 H HN 0.715 nan 8.280 nan 0.000 0.538 430 E N 2.193 122.157 120.200 -0.394 0.000 2.401 430 E HA -0.082 4.267 4.350 -0.001 0.000 0.199 430 E C 1.030 177.677 176.600 0.078 0.000 1.023 430 E CA 1.080 57.400 56.400 -0.134 0.000 0.859 430 E CB 0.043 29.620 29.700 -0.206 0.000 0.780 430 E HN 0.678 nan 8.360 nan 0.000 0.523 431 G N 0.998 109.965 108.800 0.279 0.000 2.880 431 G HA2 0.132 4.091 3.960 -0.001 0.000 0.209 431 G HA3 0.132 4.091 3.960 -0.001 0.000 0.209 431 G C 0.551 175.589 174.900 0.231 0.000 1.157 431 G CA -0.285 45.015 45.100 0.332 0.000 0.779 431 G HN 0.068 nan 8.290 nan 0.000 0.539 432 L N 0.500 121.850 121.223 0.211 0.000 2.325 432 L HA 0.344 4.683 4.340 -0.001 0.000 0.279 432 L C 0.386 177.326 176.870 0.117 0.000 1.054 432 L CA -1.417 53.505 54.840 0.137 0.000 0.804 432 L CB 1.361 43.471 42.059 0.085 0.000 1.200 432 L HN 0.158 nan 8.230 nan 0.000 0.436 433 H N 3.307 122.385 119.070 0.013 0.000 3.094 433 H HA -0.075 4.480 4.556 -0.001 0.000 0.320 433 H C 0.555 175.847 175.328 -0.060 0.000 1.000 433 H CA 0.797 56.831 56.048 -0.024 0.000 1.413 433 H CB -0.026 29.724 29.762 -0.021 0.000 1.405 433 H HN 0.653 nan 8.280 nan 0.000 0.586 434 N N 3.185 121.503 118.700 -0.637 0.000 2.708 434 N HA -0.323 4.416 4.740 -0.001 0.000 0.251 434 N C -0.471 174.800 175.510 -0.399 0.000 1.123 434 N CA 0.886 53.540 53.050 -0.660 0.000 0.739 434 N CB -1.115 37.005 38.487 -0.611 0.000 1.113 434 N HN 0.991 nan 8.380 nan 0.000 0.561 435 H N -4.786 114.256 119.070 -0.047 0.000 3.642 435 H HA -0.226 4.329 4.556 -0.002 0.000 0.185 435 H C 0.074 175.441 175.328 0.066 0.000 0.992 435 H CA 1.331 57.384 56.048 0.007 0.000 1.216 435 H CB -1.168 28.585 29.762 -0.015 0.000 1.055 435 H HN 0.702 nan 8.280 nan 0.000 0.351 436 H N -0.538 118.542 119.070 0.017 0.000 3.038 436 H HA 0.578 5.133 4.556 -0.001 0.000 0.362 436 H C -1.197 174.105 175.328 -0.042 0.000 1.167 436 H CA 0.177 56.212 56.048 -0.021 0.000 1.197 436 H CB 2.377 32.119 29.762 -0.034 0.000 1.840 436 H HN 0.164 nan 8.280 nan 0.000 0.540 437 T N 3.277 117.452 114.554 -0.631 0.000 2.916 437 T HA 0.412 4.761 4.350 -0.001 0.000 0.305 437 T C -1.419 172.908 174.700 -0.622 0.000 1.119 437 T CA -0.674 61.136 62.100 -0.484 0.000 1.008 437 T CB 1.315 70.032 68.868 -0.250 0.000 1.129 437 T HN 0.702 nan 8.240 nan 0.000 0.480 438 E N 2.440 122.416 120.200 -0.374 0.000 2.222 438 E HA 0.493 4.842 4.350 -0.001 0.000 0.267 438 E C -0.906 175.595 176.600 -0.165 0.000 0.884 438 E CA -1.107 55.140 56.400 -0.256 0.000 0.764 438 E CB 1.749 31.386 29.700 -0.106 0.000 1.169 438 E HN 0.252 nan 8.360 nan 0.000 0.413 439 K N 1.384 121.686 120.400 -0.164 0.000 2.345 439 K HA 0.489 4.808 4.320 -0.001 0.000 0.255 439 K C -0.982 175.600 176.600 -0.029 0.000 0.934 439 K CA -0.603 55.625 56.287 -0.098 0.000 0.801 439 K CB 2.236 34.660 32.500 -0.128 0.000 1.137 439 K HN 0.317 nan 8.250 nan 0.000 0.424 440 S N 2.095 117.820 115.700 0.041 0.000 2.503 440 S HA 0.629 5.098 4.470 -0.001 0.000 0.301 440 S C -1.251 173.457 174.600 0.180 0.000 1.087 440 S CA -0.662 57.606 58.200 0.113 0.000 1.042 440 S CB 1.031 64.281 63.200 0.082 0.000 1.043 440 S HN 0.376 nan 8.310 nan 0.000 0.489 441 L N 2.907 124.307 121.223 0.295 0.000 2.422 441 L HA 0.781 5.121 4.340 -0.001 0.000 0.264 441 L C -0.497 176.629 176.870 0.428 0.000 0.984 441 L CA 0.069 55.147 54.840 0.398 0.000 0.819 441 L CB 2.146 44.528 42.059 0.537 0.000 1.330 441 L HN 0.764 nan 8.230 nan 0.000 0.410 442 S N 1.285 117.116 115.700 0.219 0.000 2.618 442 S HA 0.816 5.285 4.470 -0.001 0.000 0.277 442 S C 0.318 174.456 174.600 -0.770 0.000 1.138 442 S CA 0.003 58.113 58.200 -0.150 0.000 0.844 442 S CB 0.610 63.744 63.200 -0.110 0.000 1.127 442 S HN 1.252 nan 8.310 nan 0.000 0.474 443 H N 0.000 118.260 119.070 -1.349 0.000 2.539 443 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 443 H CA 0.000 55.113 56.048 -1.559 0.000 1.023 443 H CB 0.000 29.236 29.762 -0.877 0.000 1.292 443 H HN 0.000 nan 8.280 nan 0.000 0.496