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 3by2_1_A DATA FIRST_RESID 230 DATA SEQUENCE PFTLPNLPLS SLSNSRAPLP ISSMGISPDN VQSVQFQNGR CTLDGRLVGT DATA SEQUENCE TPVSLSHVAK IRGTSNGTVI NLTELDGTPF HPFEGPAPIG FPDLGGCDWH DATA SEQUENCE INMTQFGHSX QTQYDVDTTP DTFVPHLGSI QANGIGSGNY VGVLSWISPP DATA SEQUENCE SHPSGSQVDL WKIPNYGSXX TEATHLAPSV YPPGFGEVLV FFMSKMPGPG DATA SEQUENCE AYNLPCLLPQ EYISHLASEQ APXXGEAALL HYVDPDTGRN LGEFKAYPDG DATA SEQUENCE FLTCVPNGAX XGPQQLPING VFVFVSWVSR FYQLKPV 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 230 P HA 0.000 nan 4.420 nan 0.000 0.216 230 P C 0.000 177.232 177.300 -0.114 0.000 1.155 230 P CA 0.000 63.094 63.100 -0.010 0.000 0.800 230 P CB 0.000 31.709 31.700 0.014 0.000 0.726 231 F N 2.482 122.164 119.950 -0.446 0.000 2.602 231 F HA 0.393 4.922 4.527 0.004 0.000 0.367 231 F C 0.703 176.131 175.800 -0.619 0.000 1.126 231 F CA 1.684 59.310 58.000 -0.624 0.000 1.321 231 F CB 0.673 38.990 39.000 -1.139 0.000 1.094 231 F HN 0.565 nan 8.300 nan 0.000 0.594 232 T N 4.487 118.477 114.554 -0.940 0.000 2.843 232 T HA 0.717 5.069 4.350 0.003 0.000 0.302 232 T C -1.116 173.185 174.700 -0.664 0.000 1.232 232 T CA -1.104 60.675 62.100 -0.536 0.000 1.009 232 T CB 1.491 70.222 68.868 -0.229 0.000 1.254 232 T HN 0.643 nan 8.240 nan 0.000 0.504 233 L N 0.667 121.573 121.223 -0.528 0.000 2.333 233 L HA 0.612 4.954 4.340 0.003 0.000 0.263 233 L C -2.572 173.803 176.870 -0.824 0.000 1.014 233 L CA -2.838 51.556 54.840 -0.743 0.000 0.820 233 L CB 2.550 44.324 42.059 -0.476 0.000 1.352 233 L HN 0.494 nan 8.230 nan 0.000 0.421 234 P HA -0.007 nan 4.420 nan 0.000 0.264 234 P C -0.616 176.530 177.300 -0.256 0.000 1.193 234 P CA -0.083 62.666 63.100 -0.584 0.000 0.763 234 P CB 0.291 31.763 31.700 -0.380 0.000 0.810 235 N N 3.936 122.535 118.700 -0.169 0.000 3.193 235 N HA 0.088 4.830 4.740 0.003 0.000 0.312 235 N C -1.149 174.338 175.510 -0.038 0.000 1.261 235 N CA 0.280 53.284 53.050 -0.078 0.000 1.208 235 N CB -0.947 37.504 38.487 -0.062 0.000 1.471 235 N HN 0.322 nan 8.380 nan 0.000 0.548 236 L N 1.115 122.335 121.223 -0.005 0.000 2.436 236 L HA 0.540 4.882 4.340 0.003 0.000 0.268 236 L C -2.303 174.602 176.870 0.058 0.000 0.974 236 L CA -2.201 52.654 54.840 0.025 0.000 0.826 236 L CB 2.401 44.482 42.059 0.036 0.000 1.291 236 L HN 0.044 nan 8.230 nan 0.000 0.406 237 P HA 0.022 nan 4.420 nan 0.000 0.267 237 P C 0.592 177.932 177.300 0.066 0.000 1.200 237 P CA -0.387 62.730 63.100 0.028 0.000 0.772 237 P CB 0.616 32.321 31.700 0.008 0.000 0.855 238 L N 1.913 123.195 121.223 0.099 0.000 2.201 238 L HA -0.117 4.225 4.340 0.003 0.000 0.212 238 L C 2.111 179.024 176.870 0.072 0.000 1.105 238 L CA 2.143 57.036 54.840 0.089 0.000 0.775 238 L CB -2.055 40.115 42.059 0.184 0.000 0.913 238 L HN 0.431 nan 8.230 nan 0.000 0.440 239 S N -0.670 115.075 115.700 0.075 0.000 2.500 239 S HA -0.100 4.372 4.470 0.003 0.000 0.239 239 S C 1.654 176.278 174.600 0.040 0.000 0.989 239 S CA 0.980 59.215 58.200 0.059 0.000 0.951 239 S CB -0.406 62.826 63.200 0.053 0.000 0.759 239 S HN 0.540 nan 8.310 nan 0.000 0.523 240 S N 0.108 115.829 115.700 0.034 0.000 2.578 240 S HA 0.485 4.957 4.470 0.003 0.000 0.231 240 S C 0.267 174.882 174.600 0.023 0.000 0.994 240 S CA -0.786 57.429 58.200 0.026 0.000 0.956 240 S CB -0.258 62.955 63.200 0.022 0.000 0.870 240 S HN 0.423 nan 8.310 nan 0.000 0.494 241 L N 0.913 122.148 121.223 0.019 0.000 2.376 241 L HA 0.674 5.016 4.340 0.003 0.000 0.267 241 L C 0.382 177.249 176.870 -0.005 0.000 1.035 241 L CA -0.789 54.052 54.840 0.003 0.000 0.800 241 L CB 1.525 43.564 42.059 -0.033 0.000 1.290 241 L HN 0.172 nan 8.230 nan 0.000 0.462 242 S N -0.045 115.646 115.700 -0.015 0.000 2.621 242 S HA 0.304 4.776 4.470 0.003 0.000 0.302 242 S C -0.384 174.202 174.600 -0.023 0.000 1.093 242 S CA -0.748 57.446 58.200 -0.009 0.000 1.017 242 S CB 1.467 64.667 63.200 0.000 0.000 1.077 242 S HN 0.643 nan 8.310 nan 0.000 0.517 243 N N 0.651 119.347 118.700 -0.006 0.000 2.326 243 N HA 0.051 4.793 4.740 0.003 0.000 0.239 243 N C 0.745 176.251 175.510 -0.008 0.000 1.301 243 N CA 0.599 53.650 53.050 0.001 0.000 0.909 243 N CB 0.923 39.407 38.487 -0.006 0.000 1.156 243 N HN 0.704 nan 8.380 nan 0.000 0.462 244 S N 0.747 116.449 115.700 0.003 0.000 2.559 244 S HA 0.275 4.747 4.470 0.003 0.000 0.226 244 S C 1.104 175.699 174.600 -0.008 0.000 1.000 244 S CA -0.378 57.830 58.200 0.012 0.000 0.948 244 S CB 0.431 63.660 63.200 0.049 0.000 0.870 244 S HN 0.576 nan 8.310 nan 0.000 0.497 245 R N 0.823 121.290 120.500 -0.056 0.000 2.335 245 R HA 0.577 4.919 4.340 0.003 0.000 0.210 245 R C 0.223 176.444 176.300 -0.131 0.000 0.892 245 R CA 0.611 56.645 56.100 -0.111 0.000 1.048 245 R CB 0.880 31.053 30.300 -0.212 0.000 1.067 245 R HN 0.423 nan 8.270 nan 0.000 0.524 246 A N 1.332 124.092 122.820 -0.099 0.000 2.604 246 A HA 0.412 4.734 4.320 0.003 0.000 0.295 246 A C -2.722 174.828 177.584 -0.057 0.000 1.067 246 A CA -1.419 50.557 52.037 -0.102 0.000 0.683 246 A CB 1.458 20.390 19.000 -0.114 0.000 1.281 246 A HN -0.148 nan 8.150 nan 0.000 0.407 247 P HA 0.386 nan 4.420 nan 0.000 0.244 247 P C -1.126 176.165 177.300 -0.015 0.000 1.769 247 P CA 0.410 63.496 63.100 -0.023 0.000 1.102 247 P CB -0.474 31.215 31.700 -0.019 0.000 1.937 248 L N 4.162 125.378 121.223 -0.013 0.000 2.408 248 L HA 0.503 4.845 4.340 0.003 0.000 0.268 248 L C -2.326 174.548 176.870 0.006 0.000 0.986 248 L CA -2.979 51.859 54.840 -0.002 0.000 0.820 248 L CB 3.091 45.147 42.059 -0.005 0.000 1.303 248 L HN -0.030 nan 8.230 nan 0.000 0.411 249 P HA 0.079 nan 4.420 nan 0.000 0.268 249 P C -0.358 176.960 177.300 0.030 0.000 1.204 249 P CA 0.101 63.212 63.100 0.019 0.000 0.768 249 P CB 0.811 32.523 31.700 0.019 0.000 0.842 250 I N 2.893 123.487 120.570 0.040 0.000 2.517 250 I HA -0.089 4.084 4.170 0.003 0.000 0.285 250 I C 1.785 177.948 176.117 0.076 0.000 1.106 250 I CA 0.496 61.840 61.300 0.072 0.000 1.402 250 I CB 0.503 38.561 38.000 0.096 0.000 1.399 250 I HN 0.438 nan 8.210 nan 0.000 0.535 251 S N 3.269 119.013 115.700 0.074 0.000 2.503 251 S HA 0.158 4.630 4.470 0.003 0.000 0.217 251 S C 0.493 175.139 174.600 0.076 0.000 0.999 251 S CA 0.229 58.468 58.200 0.064 0.000 0.914 251 S CB 0.112 63.340 63.200 0.047 0.000 0.782 251 S HN 0.765 nan 8.310 nan 0.000 0.520 252 S N -0.511 115.247 115.700 0.097 0.000 2.660 252 S HA 0.552 5.025 4.470 0.003 0.000 0.264 252 S C -1.223 173.430 174.600 0.090 0.000 1.131 252 S CA -1.141 57.114 58.200 0.091 0.000 0.846 252 S CB 0.458 63.700 63.200 0.069 0.000 1.151 252 S HN 0.218 nan 8.310 nan 0.000 0.486 253 M N 0.463 120.084 119.600 0.035 0.000 2.654 253 M HA 0.795 5.277 4.480 0.003 0.000 0.310 253 M C 0.398 176.714 176.300 0.028 0.000 1.211 253 M CA -0.204 55.063 55.300 -0.056 0.000 0.947 253 M CB 2.049 34.570 32.600 -0.133 0.000 1.647 253 M HN 1.175 nan 8.290 nan 0.000 0.481 254 G N 0.808 109.648 108.800 0.067 0.000 2.600 254 G HA2 0.654 4.616 3.960 0.003 0.000 0.293 254 G HA3 0.654 4.616 3.960 0.003 0.000 0.293 254 G C -2.008 173.050 174.900 0.264 0.000 1.408 254 G CA -0.522 44.675 45.100 0.162 0.000 0.782 254 G HN 0.461 nan 8.290 nan 0.000 0.482 255 I N 0.748 121.465 120.570 0.245 0.000 2.740 255 I HA 0.517 4.689 4.170 0.003 0.000 0.303 255 I C 0.893 177.080 176.117 0.116 0.000 1.044 255 I CA -1.031 60.408 61.300 0.232 0.000 1.064 255 I CB 1.696 39.762 38.000 0.111 0.000 1.249 255 I HN 0.682 nan 8.210 nan 0.000 0.433 256 S N 4.752 120.381 115.700 -0.118 0.000 2.601 256 S HA 0.585 5.057 4.470 0.003 0.000 0.271 256 S C -2.543 171.728 174.600 -0.548 0.000 1.305 256 S CA -0.864 56.831 58.200 -0.843 0.000 1.022 256 S CB 0.695 63.220 63.200 -1.125 0.000 0.940 256 S HN 0.354 nan 8.310 nan 0.000 0.525 257 P HA 0.253 nan 4.420 nan 0.000 0.272 257 P C -0.161 176.954 177.300 -0.308 0.000 1.240 257 P CA -0.364 62.520 63.100 -0.360 0.000 0.791 257 P CB 0.226 31.726 31.700 -0.333 0.000 0.978 258 D N -0.246 120.043 120.400 -0.184 0.000 2.218 258 D HA -0.151 4.491 4.640 0.003 0.000 0.204 258 D C 0.991 177.204 176.300 -0.146 0.000 0.976 258 D CA 0.957 54.874 54.000 -0.140 0.000 0.853 258 D CB -0.455 40.293 40.800 -0.087 0.000 0.939 258 D HN 0.431 nan 8.370 nan 0.000 0.481 259 N N 0.589 119.190 118.700 -0.166 0.000 2.322 259 N HA -0.024 4.718 4.740 0.003 0.000 0.216 259 N C -0.726 174.671 175.510 -0.189 0.000 1.144 259 N CA 0.067 53.034 53.050 -0.140 0.000 0.830 259 N CB 0.373 38.800 38.487 -0.100 0.000 1.034 259 N HN -0.018 nan 8.380 nan 0.000 0.484 260 V N 1.213 120.961 119.914 -0.276 0.000 2.376 260 V HA 0.223 4.345 4.120 0.003 0.000 0.287 260 V C 0.384 176.333 176.094 -0.243 0.000 1.015 260 V CA -0.539 61.561 62.300 -0.334 0.000 0.834 260 V CB 1.576 32.987 31.823 -0.687 0.000 1.001 260 V HN 0.094 nan 8.190 nan 0.000 0.428 261 Q N 2.234 121.935 119.800 -0.164 0.000 2.377 261 Q HA 0.195 4.537 4.340 0.003 0.000 0.193 261 Q C 1.040 176.952 176.000 -0.146 0.000 0.986 261 Q CA 0.620 56.357 55.803 -0.111 0.000 0.851 261 Q CB 0.270 28.984 28.738 -0.040 0.000 0.986 261 Q HN 0.796 nan 8.270 nan 0.000 0.559 262 S N -0.424 115.141 115.700 -0.223 0.000 2.722 262 S HA 0.667 5.139 4.470 0.003 0.000 0.292 262 S C -0.448 173.948 174.600 -0.341 0.000 1.135 262 S CA -0.779 57.155 58.200 -0.444 0.000 1.003 262 S CB 1.780 64.362 63.200 -1.032 0.000 1.067 262 S HN 0.048 nan 8.310 nan 0.000 0.546 263 V N 1.204 120.880 119.914 -0.396 0.000 2.789 263 V HA 0.536 4.658 4.120 0.003 0.000 0.311 263 V C -0.697 175.168 176.094 -0.382 0.000 1.073 263 V CA -0.503 61.567 62.300 -0.384 0.000 0.921 263 V CB 1.887 33.431 31.823 -0.465 0.000 1.009 263 V HN 1.028 nan 8.190 nan 0.000 0.426 264 Q N 4.155 123.812 119.800 -0.238 0.000 2.719 264 Q HA 0.420 4.762 4.340 0.003 0.000 0.376 264 Q C -1.096 175.012 176.000 0.180 0.000 0.856 264 Q CA -0.255 55.515 55.803 -0.054 0.000 1.038 264 Q CB 0.443 29.178 28.738 -0.004 0.000 1.418 264 Q HN 0.701 nan 8.270 nan 0.000 0.395 265 F N 1.043 121.069 119.950 0.126 0.000 2.518 265 F HA 0.052 4.582 4.527 0.004 0.000 0.359 265 F C 1.524 177.404 175.800 0.134 0.000 1.118 265 F CA -0.573 57.514 58.000 0.147 0.000 1.287 265 F CB 1.049 40.145 39.000 0.160 0.000 1.132 265 F HN 0.377 nan 8.300 nan 0.000 0.587 266 Q N 1.154 121.161 119.800 0.345 0.000 2.297 266 Q HA 0.072 4.415 4.340 0.003 0.000 0.203 266 Q C 0.012 176.130 176.000 0.196 0.000 0.931 266 Q CA 0.682 56.619 55.803 0.223 0.000 0.885 266 Q CB -0.036 28.811 28.738 0.183 0.000 0.991 266 Q HN 0.537 nan 8.270 nan 0.000 0.498 267 N N -0.171 118.647 118.700 0.196 0.000 2.466 267 N HA 0.358 5.100 4.740 0.003 0.000 0.294 267 N C 0.307 175.915 175.510 0.163 0.000 1.129 267 N CA 0.630 53.766 53.050 0.142 0.000 0.931 267 N CB 1.465 40.004 38.487 0.087 0.000 1.193 267 N HN 0.247 nan 8.380 nan 0.000 0.500 268 G N 0.969 109.851 108.800 0.137 0.000 2.212 268 G HA2 -0.231 3.731 3.960 0.003 0.000 0.255 268 G HA3 -0.231 3.731 3.960 0.003 0.000 0.255 268 G C -0.457 174.563 174.900 0.199 0.000 1.062 268 G CA -0.215 44.978 45.100 0.156 0.000 0.815 268 G HN 0.402 nan 8.290 nan 0.000 0.497 269 R N -0.561 120.044 120.500 0.175 0.000 2.360 269 R HA 0.678 5.020 4.340 0.003 0.000 0.318 269 R C -0.560 175.828 176.300 0.147 0.000 0.950 269 R CA -0.415 55.791 56.100 0.177 0.000 0.837 269 R CB 1.005 31.406 30.300 0.168 0.000 1.165 269 R HN 0.536 nan 8.270 nan 0.000 0.458 270 C N 2.201 121.595 119.300 0.156 0.000 2.811 270 C HA 0.476 4.938 4.460 0.003 0.000 0.352 270 C C 0.308 175.386 174.990 0.147 0.000 1.098 270 C CA -0.336 58.764 59.018 0.136 0.000 1.295 270 C CB 1.566 29.382 27.740 0.128 0.000 1.758 270 C HN 0.989 nan 8.230 nan 0.000 0.488 271 T N 2.961 117.591 114.554 0.128 0.000 2.882 271 T HA 0.350 4.702 4.350 0.003 0.000 0.287 271 T C 1.119 175.913 174.700 0.156 0.000 1.014 271 T CA -0.599 61.577 62.100 0.127 0.000 1.049 271 T CB 0.689 69.615 68.868 0.096 0.000 1.001 271 T HN 0.663 nan 8.240 nan 0.000 0.525 272 L N 0.419 121.753 121.223 0.186 0.000 2.633 272 L HA 0.029 4.371 4.340 0.003 0.000 0.235 272 L C 1.856 178.916 176.870 0.316 0.000 1.163 272 L CA 0.622 55.661 54.840 0.331 0.000 0.859 272 L CB -0.492 41.768 42.059 0.335 0.000 0.973 272 L HN 0.716 nan 8.230 nan 0.000 0.451 273 D N 0.053 120.555 120.400 0.169 0.000 2.289 273 D HA 0.033 4.675 4.640 0.003 0.000 0.207 273 D C 1.708 178.060 176.300 0.087 0.000 0.966 273 D CA 1.150 55.217 54.000 0.112 0.000 0.868 273 D CB 0.525 41.361 40.800 0.060 0.000 0.943 273 D HN 0.306 nan 8.370 nan 0.000 0.514 274 G N 0.580 109.433 108.800 0.089 0.000 2.201 274 G HA2 -0.258 3.704 3.960 0.003 0.000 0.212 274 G HA3 -0.258 3.704 3.960 0.003 0.000 0.212 274 G C 0.491 175.420 174.900 0.048 0.000 0.994 274 G CA 0.015 45.147 45.100 0.052 0.000 0.644 274 G HN 0.400 nan 8.290 nan 0.000 0.508 275 R N 1.335 121.870 120.500 0.058 0.000 2.296 275 R HA 0.513 4.855 4.340 0.003 0.000 0.323 275 R C 0.473 176.813 176.300 0.067 0.000 1.067 275 R CA -0.485 55.648 56.100 0.055 0.000 0.946 275 R CB -0.007 30.326 30.300 0.055 0.000 0.991 275 R HN 0.285 nan 8.270 nan 0.000 0.448 276 L N 4.523 125.781 121.223 0.058 0.000 2.436 276 L HA 0.316 4.658 4.340 0.003 0.000 0.265 276 L C -0.145 176.770 176.870 0.075 0.000 1.168 276 L CA -0.516 54.364 54.840 0.066 0.000 0.815 276 L CB 1.357 43.446 42.059 0.050 0.000 1.109 276 L HN 0.421 nan 8.230 nan 0.000 0.462 277 V N 0.643 120.610 119.914 0.089 0.000 2.962 277 V HA 0.776 4.898 4.120 0.003 0.000 0.313 277 V C 0.578 176.730 176.094 0.097 0.000 1.099 277 V CA 0.194 62.550 62.300 0.094 0.000 0.971 277 V CB 1.384 33.271 31.823 0.107 0.000 1.028 277 V HN 1.071 nan 8.190 nan 0.000 0.430 278 G N 3.108 111.961 108.800 0.089 0.000 2.556 278 G HA2 -0.291 3.671 3.960 0.003 0.000 0.283 278 G HA3 -0.291 3.671 3.960 0.003 0.000 0.283 278 G C 0.770 175.717 174.900 0.078 0.000 1.177 278 G CA 0.942 46.090 45.100 0.081 0.000 0.978 278 G HN 1.710 nan 8.290 nan 0.000 0.554 279 T N -1.893 112.714 114.554 0.089 0.000 3.092 279 T HA 0.461 4.813 4.350 0.003 0.000 0.258 279 T C 0.880 175.640 174.700 0.101 0.000 1.031 279 T CA 1.173 63.331 62.100 0.097 0.000 0.925 279 T CB 0.020 68.963 68.868 0.126 0.000 1.036 279 T HN 0.853 nan 8.240 nan 0.000 0.544 280 T N 5.927 120.539 114.554 0.097 0.000 2.831 280 T HA 0.249 4.601 4.350 0.003 0.000 0.291 280 T C -2.191 172.543 174.700 0.057 0.000 0.981 280 T CA -0.475 61.676 62.100 0.085 0.000 1.174 280 T CB 0.634 69.557 68.868 0.093 0.000 0.929 280 T HN 0.382 nan 8.240 nan 0.000 0.532 281 P HA 0.370 nan 4.420 nan 0.000 0.285 281 P C 0.729 178.001 177.300 -0.047 0.000 1.285 281 P CA -0.665 62.421 63.100 -0.024 0.000 0.854 281 P CB 1.428 33.116 31.700 -0.020 0.000 1.180 282 V N -0.352 119.497 119.914 -0.108 0.000 2.379 282 V HA -0.076 4.046 4.120 0.003 0.000 0.245 282 V C 1.569 177.626 176.094 -0.062 0.000 1.044 282 V CA 1.843 64.099 62.300 -0.073 0.000 1.036 282 V CB -0.498 31.273 31.823 -0.086 0.000 0.664 282 V HN 0.655 nan 8.190 nan 0.000 0.453 283 S N -0.677 114.955 115.700 -0.114 0.000 2.578 283 S HA 0.330 4.802 4.470 0.003 0.000 0.283 283 S C 0.709 175.323 174.600 0.024 0.000 1.195 283 S CA -0.634 57.543 58.200 -0.038 0.000 1.050 283 S CB 1.282 64.463 63.200 -0.030 0.000 1.012 283 S HN 0.293 nan 8.310 nan 0.000 0.511 284 L N 3.923 125.171 121.223 0.041 0.000 2.265 284 L HA -0.044 4.298 4.340 0.003 0.000 0.215 284 L C 2.253 179.168 176.870 0.075 0.000 1.117 284 L CA 1.944 56.811 54.840 0.046 0.000 0.782 284 L CB -0.840 41.237 42.059 0.031 0.000 0.914 284 L HN 0.930 nan 8.230 nan 0.000 0.441 285 S N -2.353 113.420 115.700 0.121 0.000 2.507 285 S HA -0.177 4.296 4.470 0.003 0.000 0.235 285 S C 1.450 176.163 174.600 0.188 0.000 0.988 285 S CA 0.700 58.989 58.200 0.148 0.000 0.944 285 S CB -0.367 62.931 63.200 0.164 0.000 0.762 285 S HN 0.561 nan 8.310 nan 0.000 0.526 286 H N 0.196 119.272 119.070 0.011 0.000 2.654 286 H HA 0.450 5.008 4.556 0.003 0.000 0.264 286 H C 0.224 175.549 175.328 -0.007 0.000 0.954 286 H CA -0.252 55.803 56.048 0.012 0.000 1.199 286 H CB 0.032 29.808 29.762 0.023 0.000 1.446 286 H HN 0.206 nan 8.280 nan 0.000 0.516 287 V N 1.477 121.453 119.914 0.104 0.000 2.599 287 V HA 0.158 4.280 4.120 0.003 0.000 0.300 287 V C 1.046 177.107 176.094 -0.056 0.000 1.034 287 V CA 0.376 62.689 62.300 0.022 0.000 1.115 287 V CB 0.088 31.915 31.823 0.007 0.000 0.934 287 V HN 0.648 nan 8.190 nan 0.000 0.485 288 A N 3.650 126.401 122.820 -0.115 0.000 2.791 288 A HA -0.220 4.102 4.320 0.003 0.000 0.292 288 A C 0.405 177.829 177.584 -0.267 0.000 1.487 288 A CA 1.557 53.441 52.037 -0.255 0.000 0.760 288 A CB -1.736 17.096 19.000 -0.281 0.000 1.031 288 A HN 0.810 nan 8.150 nan 0.000 0.503 289 K N -0.958 119.328 120.400 -0.189 0.000 2.352 289 K HA 0.901 5.223 4.320 0.003 0.000 0.240 289 K C 0.039 176.553 176.600 -0.143 0.000 1.017 289 K CA -0.286 55.910 56.287 -0.152 0.000 0.851 289 K CB 1.949 34.402 32.500 -0.079 0.000 1.261 289 K HN 0.923 nan 8.250 nan 0.000 0.451 290 I N -1.892 118.634 120.570 -0.074 0.000 2.913 290 I HA 0.685 4.857 4.170 0.003 0.000 0.302 290 I C -1.523 174.630 176.117 0.059 0.000 1.246 290 I CA -0.979 60.334 61.300 0.021 0.000 1.010 290 I CB 2.464 40.484 38.000 0.033 0.000 1.259 290 I HN 0.415 nan 8.210 nan 0.000 0.434 291 R N 2.621 123.178 120.500 0.093 0.000 2.604 291 R HA 0.924 5.267 4.340 0.003 0.000 0.281 291 R C -0.868 175.491 176.300 0.099 0.000 1.020 291 R CA 0.032 56.191 56.100 0.099 0.000 0.899 291 R CB 2.126 32.481 30.300 0.090 0.000 1.205 291 R HN 1.258 nan 8.270 nan 0.000 0.450 292 G N 0.338 109.206 108.800 0.113 0.000 2.322 292 G HA2 0.327 4.289 3.960 0.003 0.000 0.295 292 G HA3 0.327 4.289 3.960 0.003 0.000 0.295 292 G C -1.661 173.315 174.900 0.126 0.000 1.369 292 G CA -0.624 44.535 45.100 0.099 0.000 0.821 292 G HN 0.489 nan 8.290 nan 0.000 0.536 293 T N 0.396 115.010 114.554 0.100 0.000 2.792 293 T HA 0.627 4.979 4.350 0.003 0.000 0.280 293 T C 0.019 174.781 174.700 0.104 0.000 0.990 293 T CA -0.296 61.869 62.100 0.108 0.000 0.960 293 T CB 1.498 70.404 68.868 0.064 0.000 0.939 293 T HN 0.822 nan 8.240 nan 0.000 0.439 294 S N 2.393 118.187 115.700 0.156 0.000 2.525 294 S HA 0.234 4.706 4.470 0.003 0.000 0.278 294 S C 1.148 175.794 174.600 0.078 0.000 1.234 294 S CA -0.817 57.439 58.200 0.093 0.000 1.058 294 S CB 0.294 63.542 63.200 0.080 0.000 0.983 294 S HN 0.761 nan 8.310 nan 0.000 0.495 295 N N 3.533 122.262 118.700 0.048 0.000 2.230 295 N HA 0.184 4.926 4.740 0.003 0.000 0.202 295 N C 1.121 176.652 175.510 0.035 0.000 1.119 295 N CA 0.700 53.774 53.050 0.040 0.000 0.851 295 N CB 0.219 38.726 38.487 0.033 0.000 0.990 295 N HN 0.984 nan 8.380 nan 0.000 0.497 296 G N -0.182 108.638 108.800 0.035 0.000 2.279 296 G HA2 -0.322 3.640 3.960 0.003 0.000 0.223 296 G HA3 -0.322 3.640 3.960 0.003 0.000 0.223 296 G C 0.826 175.740 174.900 0.023 0.000 1.015 296 G CA 0.753 45.870 45.100 0.028 0.000 0.621 296 G HN 0.633 nan 8.290 nan 0.000 0.506 297 T N -2.075 112.494 114.554 0.026 0.000 2.954 297 T HA 0.605 4.957 4.350 0.003 0.000 0.252 297 T C 0.408 175.130 174.700 0.036 0.000 0.983 297 T CA 1.365 63.483 62.100 0.030 0.000 0.941 297 T CB 0.803 69.689 68.868 0.030 0.000 1.141 297 T HN 1.352 nan 8.240 nan 0.000 0.500 298 V N 0.778 120.711 119.914 0.032 0.000 3.147 298 V HA 0.630 4.752 4.120 0.003 0.000 0.306 298 V C -1.810 174.300 176.094 0.027 0.000 1.209 298 V CA -1.329 60.993 62.300 0.038 0.000 1.023 298 V CB 2.398 34.245 31.823 0.039 0.000 1.059 298 V HN 0.396 nan 8.190 nan 0.000 0.435 299 I N 4.672 125.260 120.570 0.030 0.000 2.382 299 I HA 0.448 4.620 4.170 0.003 0.000 0.286 299 I C -0.266 175.873 176.117 0.038 0.000 1.002 299 I CA -0.506 60.806 61.300 0.020 0.000 1.135 299 I CB 1.563 39.547 38.000 -0.027 0.000 1.288 299 I HN 0.531 nan 8.210 nan 0.000 0.448 300 N N 7.285 126.009 118.700 0.040 0.000 2.514 300 N HA 0.454 5.196 4.740 0.003 0.000 0.277 300 N C -0.649 174.888 175.510 0.044 0.000 1.126 300 N CA -0.274 52.800 53.050 0.039 0.000 0.978 300 N CB 1.850 40.361 38.487 0.040 0.000 1.106 300 N HN 0.390 nan 8.380 nan 0.000 0.461 301 L N 1.073 122.315 121.223 0.032 0.000 2.360 301 L HA 0.501 4.844 4.340 0.003 0.000 0.271 301 L C 1.049 177.938 176.870 0.032 0.000 1.057 301 L CA -0.552 54.300 54.840 0.018 0.000 0.803 301 L CB 1.475 43.490 42.059 -0.073 0.000 1.207 301 L HN 0.589 nan 8.230 nan 0.000 0.445 302 T N -2.930 111.638 114.554 0.024 0.000 2.831 302 T HA 0.461 4.814 4.350 0.003 0.000 0.287 302 T C -0.462 174.248 174.700 0.018 0.000 1.070 302 T CA -1.100 61.024 62.100 0.039 0.000 1.010 302 T CB 1.725 70.616 68.868 0.037 0.000 1.264 302 T HN 0.324 nan 8.240 nan 0.000 0.532 303 E N 0.655 120.879 120.200 0.041 0.000 2.392 303 E HA 0.140 4.492 4.350 0.003 0.000 0.256 303 E C 1.159 177.778 176.600 0.031 0.000 1.145 303 E CA -0.670 55.754 56.400 0.039 0.000 0.929 303 E CB 0.602 30.343 29.700 0.069 0.000 0.998 303 E HN 0.475 nan 8.360 nan 0.000 0.442 304 L N 1.748 122.984 121.223 0.022 0.000 2.089 304 L HA -0.248 4.094 4.340 0.003 0.000 0.213 304 L C 1.655 178.514 176.870 -0.019 0.000 1.079 304 L CA 1.912 56.739 54.840 -0.023 0.000 0.758 304 L CB -0.825 41.140 42.059 -0.156 0.000 0.891 304 L HN 0.551 nan 8.230 nan 0.000 0.433 305 D N -0.609 119.787 120.400 -0.007 0.000 2.133 305 D HA -0.132 4.511 4.640 0.003 0.000 0.195 305 D C 1.748 178.039 176.300 -0.014 0.000 0.997 305 D CA 1.780 55.777 54.000 -0.005 0.000 0.840 305 D CB -0.015 40.804 40.800 0.032 0.000 0.947 305 D HN 0.568 nan 8.370 nan 0.000 0.452 306 G N -1.288 107.517 108.800 0.009 0.000 2.201 306 G HA2 -0.211 3.751 3.960 0.003 0.000 0.212 306 G HA3 -0.211 3.751 3.960 0.003 0.000 0.212 306 G C 0.508 175.415 174.900 0.013 0.000 0.994 306 G CA 0.611 45.717 45.100 0.010 0.000 0.644 306 G HN 0.634 nan 8.290 nan 0.000 0.508 307 T N 0.942 115.506 114.554 0.017 0.000 2.913 307 T HA 0.608 4.960 4.350 0.003 0.000 0.297 307 T C -1.717 172.987 174.700 0.008 0.000 1.029 307 T CA -0.985 61.127 62.100 0.020 0.000 1.104 307 T CB 1.903 70.789 68.868 0.030 0.000 0.964 307 T HN 0.242 nan 8.240 nan 0.000 0.532 308 P HA 0.065 nan 4.420 nan 0.000 0.264 308 P C -1.049 176.070 177.300 -0.301 0.000 1.179 308 P CA -0.096 62.921 63.100 -0.139 0.000 0.763 308 P CB 0.145 31.802 31.700 -0.071 0.000 0.806 309 F N 3.796 123.415 119.950 -0.551 0.000 2.493 309 F HA 0.427 4.956 4.527 0.004 0.000 0.329 309 F C -0.657 174.714 175.800 -0.715 0.000 1.126 309 F CA -0.687 56.991 58.000 -0.538 0.000 0.937 309 F CB 1.328 40.153 39.000 -0.291 0.000 1.146 309 F HN 0.328 nan 8.300 nan 0.000 0.442 310 H N 6.055 124.406 119.070 -1.199 0.000 2.622 310 H HA 0.374 4.932 4.556 0.003 0.000 0.363 310 H C -2.091 172.448 175.328 -1.316 0.000 1.151 310 H CA -1.977 53.496 56.048 -0.957 0.000 1.184 310 H CB 1.449 30.939 29.762 -0.453 0.000 1.643 310 H HN 0.312 nan 8.280 nan 0.000 0.531 311 P HA -0.292 nan 4.420 nan 0.000 0.219 311 P C 1.298 178.392 177.300 -0.342 0.000 1.158 311 P CA 1.722 64.484 63.100 -0.563 0.000 0.895 311 P CB -0.062 31.459 31.700 -0.297 0.000 0.792 312 F N 0.184 119.990 119.950 -0.239 0.000 2.307 312 F HA -0.122 4.407 4.527 0.003 0.000 0.301 312 F C 1.613 177.208 175.800 -0.341 0.000 1.076 312 F CA 1.059 58.885 58.000 -0.290 0.000 1.383 312 F CB -1.513 37.373 39.000 -0.189 0.000 1.055 312 F HN 0.004 nan 8.300 nan 0.000 0.526 313 E N 0.873 120.492 120.200 -0.967 0.000 2.107 313 E HA 0.261 4.613 4.350 0.003 0.000 0.191 313 E C 1.409 177.902 176.600 -0.177 0.000 0.982 313 E CA 0.745 56.789 56.400 -0.592 0.000 0.809 313 E CB -0.244 29.036 29.700 -0.700 0.000 0.756 313 E HN 0.595 nan 8.360 nan 0.000 0.459 314 G N -0.287 108.489 108.800 -0.040 0.000 2.341 314 G HA2 0.043 4.005 3.960 0.003 0.000 0.299 314 G HA3 0.043 4.005 3.960 0.003 0.000 0.299 314 G C -2.541 172.585 174.900 0.376 0.000 1.274 314 G CA -0.604 44.601 45.100 0.175 0.000 0.853 314 G HN -0.239 nan 8.290 nan 0.000 0.493 315 P HA 0.311 nan 4.420 nan 0.000 0.229 315 P C 0.511 177.832 177.300 0.035 0.000 1.160 315 P CA 1.713 64.822 63.100 0.015 0.000 0.777 315 P CB 0.702 32.054 31.700 -0.581 0.000 0.814 316 A N -1.635 121.169 122.820 -0.026 0.000 2.490 316 A HA 0.562 4.884 4.320 0.003 0.000 0.292 316 A C -3.210 173.953 177.584 -0.701 0.000 1.047 316 A CA -1.174 50.572 52.037 -0.486 0.000 0.632 316 A CB -0.032 18.626 19.000 -0.570 0.000 1.323 316 A HN -0.253 nan 8.150 nan 0.000 0.448 317 P HA 0.266 nan 4.420 nan 0.000 0.270 317 P C -0.123 177.110 177.300 -0.111 0.000 1.223 317 P CA -0.231 62.452 63.100 -0.695 0.000 0.785 317 P CB 0.237 31.593 31.700 -0.573 0.000 0.923 318 I N 1.312 121.893 120.570 0.019 0.000 2.775 318 I HA -0.008 4.164 4.170 0.003 0.000 0.290 318 I C 1.848 178.044 176.117 0.133 0.000 1.203 318 I CA 1.476 62.834 61.300 0.097 0.000 1.433 318 I CB -1.177 36.896 38.000 0.121 0.000 1.354 318 I HN 0.811 nan 8.210 nan 0.000 0.579 319 G N 5.768 114.652 108.800 0.140 0.000 2.205 319 G HA2 -0.316 3.646 3.960 0.003 0.000 0.261 319 G HA3 -0.316 3.646 3.960 0.003 0.000 0.261 319 G C 0.372 175.329 174.900 0.095 0.000 0.980 319 G CA -0.173 44.999 45.100 0.120 0.000 0.632 319 G HN 0.518 nan 8.290 nan 0.000 0.533 320 F N 2.747 122.699 119.950 0.003 0.000 2.629 320 F HA 0.438 4.968 4.527 0.004 0.000 0.369 320 F C -1.450 174.357 175.800 0.012 0.000 1.125 320 F CA -1.088 56.920 58.000 0.013 0.000 1.330 320 F CB 0.571 39.613 39.000 0.070 0.000 1.071 320 F HN -0.039 nan 8.300 nan 0.000 0.595 321 P HA -0.008 nan 4.420 nan 0.000 0.263 321 P C -0.518 176.771 177.300 -0.017 0.000 1.195 321 P CA 0.385 63.134 63.100 -0.584 0.000 0.762 321 P CB 0.390 31.151 31.700 -1.566 0.000 0.799 322 D N 3.679 124.128 120.400 0.081 0.000 2.424 322 D HA 0.011 4.653 4.640 0.003 0.000 0.220 322 D C -0.239 176.187 176.300 0.209 0.000 1.150 322 D CA 0.125 54.309 54.000 0.307 0.000 0.831 322 D CB -0.259 40.718 40.800 0.296 0.000 0.981 322 D HN 0.249 nan 8.370 nan 0.000 0.500 323 L N 1.272 122.608 121.223 0.188 0.000 2.325 323 L HA 0.473 4.815 4.340 0.003 0.000 0.284 323 L C 1.308 178.327 176.870 0.247 0.000 1.089 323 L CA -0.599 54.328 54.840 0.146 0.000 0.836 323 L CB 1.054 43.149 42.059 0.060 0.000 1.184 323 L HN 0.009 nan 8.230 nan 0.000 0.444 324 G N 1.489 110.335 108.800 0.076 0.000 2.494 324 G HA2 0.387 4.349 3.960 0.003 0.000 0.270 324 G HA3 0.387 4.349 3.960 0.003 0.000 0.270 324 G C 0.789 175.632 174.900 -0.096 0.000 1.423 324 G CA -0.151 44.928 45.100 -0.034 0.000 1.055 324 G HN 0.873 nan 8.290 nan 0.000 0.536 325 G N -1.896 106.829 108.800 -0.126 0.000 2.441 325 G HA2 0.064 4.026 3.960 0.003 0.000 0.298 325 G HA3 0.064 4.026 3.960 0.003 0.000 0.298 325 G C 0.435 175.225 174.900 -0.182 0.000 0.949 325 G CA 1.211 46.233 45.100 -0.129 0.000 1.072 325 G HN 2.127 nan 8.290 nan 0.000 0.512 326 C N -2.644 116.490 119.300 -0.277 0.000 3.176 326 C HA 0.652 5.115 4.460 0.003 0.000 0.343 326 C C -0.734 173.966 174.990 -0.484 0.000 1.332 326 C CA -1.409 57.427 59.018 -0.303 0.000 1.200 326 C CB 1.272 28.872 27.740 -0.233 0.000 1.440 326 C HN 0.309 nan 8.230 nan 0.000 0.458 327 D N 0.666 120.814 120.400 -0.421 0.000 2.193 327 D HA 0.706 5.348 4.640 0.003 0.000 0.249 327 D C -0.702 175.242 176.300 -0.592 0.000 1.034 327 D CA 0.241 53.892 54.000 -0.581 0.000 0.902 327 D CB 0.778 41.320 40.800 -0.430 0.000 1.182 327 D HN 0.590 nan 8.370 nan 0.000 0.436 328 W N 0.967 121.747 121.300 -0.868 0.000 2.578 328 W HA 0.380 5.042 4.660 0.003 0.000 0.346 328 W C 0.014 175.697 176.519 -1.395 0.000 1.075 328 W CA -0.460 56.318 57.345 -0.945 0.000 1.233 328 W CB 0.645 29.716 29.460 -0.649 0.000 1.358 328 W HN 0.276 nan 8.180 nan 0.000 0.574 329 H N 3.199 121.968 119.070 -0.503 0.000 3.092 329 H HA 0.342 4.901 4.556 0.004 0.000 0.308 329 H C -0.675 174.409 175.328 -0.406 0.000 1.047 329 H CA -0.540 55.114 56.048 -0.657 0.000 1.466 329 H CB 1.894 30.713 29.762 -1.571 0.000 1.597 329 H HN 0.437 nan 8.280 nan 0.000 0.512 330 I N 1.468 121.955 120.570 -0.137 0.000 2.441 330 I HA 0.375 4.547 4.170 0.003 0.000 0.295 330 I C -0.508 175.642 176.117 0.054 0.000 0.994 330 I CA -0.787 60.482 61.300 -0.052 0.000 1.144 330 I CB 1.764 39.727 38.000 -0.061 0.000 1.314 330 I HN 0.196 nan 8.210 nan 0.000 0.445 331 N N 7.924 126.651 118.700 0.046 0.000 2.420 331 N HA 0.259 5.001 4.740 0.003 0.000 0.262 331 N C -0.963 174.567 175.510 0.032 0.000 1.144 331 N CA -0.006 53.079 53.050 0.059 0.000 0.952 331 N CB 0.523 39.041 38.487 0.053 0.000 1.081 331 N HN 0.529 nan 8.380 nan 0.000 0.480 332 M N 2.730 122.350 119.600 0.034 0.000 2.149 332 M HA 0.272 4.754 4.480 0.003 0.000 0.342 332 M C -0.058 176.289 176.300 0.078 0.000 1.068 332 M CA -0.559 54.757 55.300 0.025 0.000 0.991 332 M CB 0.843 33.384 32.600 -0.099 0.000 1.596 332 M HN 0.536 nan 8.290 nan 0.000 0.439 333 T N 0.939 115.521 114.554 0.046 0.000 2.888 333 T HA 0.753 5.105 4.350 0.003 0.000 0.288 333 T C -0.499 174.140 174.700 -0.103 0.000 1.063 333 T CA -0.920 61.172 62.100 -0.012 0.000 1.010 333 T CB 2.473 71.287 68.868 -0.090 0.000 1.214 333 T HN 0.645 nan 8.240 nan 0.000 0.533 334 Q N -0.558 119.140 119.800 -0.171 0.000 2.458 334 Q HA 0.549 4.892 4.340 0.003 0.000 0.282 334 Q C -1.499 174.298 176.000 -0.338 0.000 1.106 334 Q CA -0.882 54.772 55.803 -0.249 0.000 0.814 334 Q CB 2.437 31.138 28.738 -0.061 0.000 1.425 334 Q HN 0.643 nan 8.270 nan 0.000 0.437 335 F N 0.655 120.597 119.950 -0.014 0.000 2.335 335 F HA 0.460 4.989 4.527 0.003 0.000 0.365 335 F C 1.081 176.815 175.800 -0.109 0.000 1.122 335 F CA 0.242 58.215 58.000 -0.044 0.000 1.151 335 F CB 1.194 40.168 39.000 -0.043 0.000 1.282 335 F HN 0.860 nan 8.300 nan 0.000 0.513 336 G N 1.824 110.617 108.800 -0.012 0.000 2.184 336 G HA2 -0.203 3.759 3.960 0.003 0.000 0.206 336 G HA3 -0.203 3.759 3.960 0.003 0.000 0.206 336 G C -0.475 174.179 174.900 -0.410 0.000 0.995 336 G CA -0.669 44.310 45.100 -0.202 0.000 0.651 336 G HN 0.692 nan 8.290 nan 0.000 0.511 337 H N 0.440 119.496 119.070 -0.023 0.000 2.771 337 H HA 0.622 5.180 4.556 0.003 0.000 0.361 337 H C 0.497 175.805 175.328 -0.033 0.000 1.108 337 H CA -0.139 55.888 56.048 -0.034 0.000 1.201 337 H CB 1.785 31.512 29.762 -0.060 0.000 1.681 337 H HN 0.358 nan 8.280 nan 0.000 0.534 341 T N 1.356 115.945 114.554 0.058 0.000 3.011 341 T HA 0.252 4.604 4.350 0.003 0.000 0.303 341 T C -1.189 173.548 174.700 0.062 0.000 0.997 341 T CA -0.583 61.545 62.100 0.047 0.000 1.007 341 T CB 1.686 70.559 68.868 0.008 0.000 1.017 341 T HN 0.539 nan 8.240 nan 0.000 0.443 342 Q N 2.375 122.237 119.800 0.104 0.000 2.311 342 Q HA 0.178 4.520 4.340 0.003 0.000 0.272 342 Q C -1.358 174.743 176.000 0.169 0.000 1.012 342 Q CA -0.120 55.777 55.803 0.156 0.000 0.891 342 Q CB 0.392 29.258 28.738 0.213 0.000 1.201 342 Q HN 0.659 nan 8.270 nan 0.000 0.391 343 Y N 4.992 125.284 120.300 -0.013 0.000 2.376 343 Y HA 0.254 4.805 4.550 0.003 0.000 0.326 343 Y C -1.412 174.452 175.900 -0.060 0.000 0.970 343 Y CA -1.736 56.332 58.100 -0.054 0.000 1.248 343 Y CB 0.858 39.261 38.460 -0.096 0.000 1.117 343 Y HN 0.571 nan 8.280 nan 0.000 0.476 344 D N 6.152 126.468 120.400 -0.140 0.000 2.336 344 D HA 0.275 4.917 4.640 0.003 0.000 0.249 344 D C -0.578 175.387 176.300 -0.560 0.000 1.213 344 D CA 0.165 53.984 54.000 -0.301 0.000 0.870 344 D CB 1.642 42.422 40.800 -0.033 0.000 1.076 344 D HN 0.242 nan 8.370 nan 0.000 0.483 345 V N 2.212 121.686 119.914 -0.732 0.000 2.384 345 V HA 0.173 4.295 4.120 0.003 0.000 0.287 345 V C -0.002 175.712 176.094 -0.633 0.000 1.020 345 V CA -0.895 61.002 62.300 -0.672 0.000 0.850 345 V CB 1.829 33.284 31.823 -0.614 0.000 0.987 345 V HN 0.341 nan 8.190 nan 0.000 0.436 346 D N 3.391 123.498 120.400 -0.489 0.000 2.412 346 D HA 0.190 4.832 4.640 0.003 0.000 0.224 346 D C 1.193 177.123 176.300 -0.617 0.000 1.093 346 D CA -0.206 53.503 54.000 -0.485 0.000 0.850 346 D CB 1.690 42.335 40.800 -0.259 0.000 1.046 346 D HN 0.684 nan 8.370 nan 0.000 0.507 347 T N 0.307 114.247 114.554 -1.023 0.000 3.439 347 T HA 0.011 4.363 4.350 0.003 0.000 0.251 347 T C 1.168 175.383 174.700 -0.809 0.000 1.108 347 T CA 0.292 61.445 62.100 -1.578 0.000 0.982 347 T CB -0.098 67.541 68.868 -2.049 0.000 1.024 347 T HN 0.219 nan 8.240 nan 0.000 0.573 348 T N 1.957 116.264 114.554 -0.412 0.000 3.033 348 T HA 0.232 4.584 4.350 0.003 0.000 0.248 348 T C -1.581 173.079 174.700 -0.065 0.000 1.040 348 T CA -0.106 61.883 62.100 -0.186 0.000 1.133 348 T CB -0.431 68.374 68.868 -0.106 0.000 0.895 348 T HN 0.418 nan 8.240 nan 0.000 0.465 349 P HA 0.160 nan 4.420 nan 0.000 0.271 349 P C 0.159 177.489 177.300 0.051 0.000 1.244 349 P CA -0.059 63.042 63.100 0.003 0.000 0.793 349 P CB 0.398 32.109 31.700 0.018 0.000 0.984 350 D N -0.856 119.564 120.400 0.034 0.000 2.310 350 D HA -0.095 4.547 4.640 0.003 0.000 0.212 350 D C 1.586 177.926 176.300 0.067 0.000 0.965 350 D CA 1.247 55.275 54.000 0.047 0.000 0.879 350 D CB -0.461 40.355 40.800 0.026 0.000 0.921 350 D HN 0.481 nan 8.370 nan 0.000 0.510 351 T N -2.023 112.578 114.554 0.077 0.000 2.995 351 T HA -0.104 4.248 4.350 0.003 0.000 0.269 351 T C 0.882 175.657 174.700 0.126 0.000 1.091 351 T CA -0.153 61.999 62.100 0.086 0.000 1.128 351 T CB -0.440 68.478 68.868 0.083 0.000 0.891 351 T HN 0.027 nan 8.240 nan 0.000 0.492 352 F N 3.486 123.436 119.950 -0.001 0.000 2.515 352 F HA 0.479 5.008 4.527 0.003 0.000 0.353 352 F C -0.449 175.361 175.800 0.017 0.000 1.213 352 F CA -1.421 56.578 58.000 -0.001 0.000 1.194 352 F CB 0.321 39.277 39.000 -0.073 0.000 1.488 352 F HN -0.102 nan 8.300 nan 0.000 0.619 353 V N 8.285 128.043 119.914 -0.261 0.000 2.454 353 V HA 0.187 4.309 4.120 0.003 0.000 0.255 353 V C -1.579 174.349 176.094 -0.276 0.000 1.009 353 V CA -0.943 61.244 62.300 -0.188 0.000 1.149 353 V CB 0.256 32.063 31.823 -0.026 0.000 1.418 353 V HN 0.493 nan 8.190 nan 0.000 0.567 354 P HA -0.234 nan 4.420 nan 0.000 0.219 354 P C 1.356 178.517 177.300 -0.233 0.000 1.146 354 P CA 1.429 64.192 63.100 -0.561 0.000 0.808 354 P CB 0.122 31.205 31.700 -1.028 0.000 0.779 355 H N 0.506 119.524 119.070 -0.088 0.000 2.489 355 H HA 0.007 4.565 4.556 0.004 0.000 0.293 355 H C 1.120 176.542 175.328 0.156 0.000 1.066 355 H CA 0.778 56.883 56.048 0.095 0.000 1.305 355 H CB -0.067 29.761 29.762 0.110 0.000 1.386 355 H HN 0.150 nan 8.280 nan 0.000 0.551 356 L N -0.193 120.996 121.223 -0.056 0.000 2.965 356 L HA 0.263 4.605 4.340 0.003 0.000 0.254 356 L C 1.223 178.097 176.870 0.007 0.000 1.220 356 L CA 0.235 55.029 54.840 -0.076 0.000 1.023 356 L CB 0.623 42.675 42.059 -0.012 0.000 1.355 356 L HN 0.296 nan 8.230 nan 0.000 0.545 357 G N 1.085 109.924 108.800 0.066 0.000 2.305 357 G HA2 -0.293 3.669 3.960 0.003 0.000 0.287 357 G HA3 -0.293 3.669 3.960 0.003 0.000 0.287 357 G C 0.093 174.989 174.900 -0.007 0.000 1.036 357 G CA 0.750 45.885 45.100 0.057 0.000 0.887 357 G HN 0.453 nan 8.290 nan 0.000 0.505 358 S N -0.589 115.080 115.700 -0.051 0.000 2.649 358 S HA 0.714 5.186 4.470 0.003 0.000 0.274 358 S C -0.359 174.217 174.600 -0.040 0.000 1.176 358 S CA -0.274 57.914 58.200 -0.021 0.000 0.988 358 S CB 0.908 64.110 63.200 0.003 0.000 1.071 358 S HN 1.406 nan 8.310 nan 0.000 0.478 359 I N 1.927 122.512 120.570 0.024 0.000 2.785 359 I HA 0.576 4.748 4.170 0.003 0.000 0.302 359 I C -0.049 176.165 176.117 0.161 0.000 1.069 359 I CA -1.170 60.188 61.300 0.095 0.000 1.045 359 I CB 2.017 40.139 38.000 0.204 0.000 1.236 359 I HN 0.664 nan 8.210 nan 0.000 0.429 360 Q N 3.582 123.502 119.800 0.199 0.000 2.263 360 Q HA 0.114 4.456 4.340 0.003 0.000 0.289 360 Q C -0.233 175.894 176.000 0.213 0.000 1.061 360 Q CA 0.083 55.988 55.803 0.170 0.000 0.927 360 Q CB 0.994 29.821 28.738 0.147 0.000 1.154 360 Q HN 0.807 nan 8.270 nan 0.000 0.378 361 A N 4.499 127.386 122.820 0.112 0.000 3.091 361 A HA 0.041 4.364 4.320 0.003 0.000 0.264 361 A C 0.527 178.162 177.584 0.085 0.000 1.673 361 A CA -0.414 51.647 52.037 0.041 0.000 1.362 361 A CB -1.017 17.971 19.000 -0.020 0.000 1.137 361 A HN 0.907 nan 8.150 nan 0.000 0.617 362 N N 1.547 120.364 118.700 0.195 0.000 2.797 362 N HA 0.110 4.852 4.740 0.003 0.000 0.317 362 N C 1.216 176.790 175.510 0.108 0.000 1.198 362 N CA 0.764 53.900 53.050 0.143 0.000 1.176 362 N CB -0.235 38.339 38.487 0.145 0.000 1.446 362 N HN 0.832 nan 8.380 nan 0.000 0.523 363 G N 1.571 110.404 108.800 0.056 0.000 2.234 363 G HA2 -0.223 3.739 3.960 0.003 0.000 0.235 363 G HA3 -0.223 3.739 3.960 0.003 0.000 0.235 363 G C 0.190 175.084 174.900 -0.011 0.000 0.997 363 G CA -0.404 44.715 45.100 0.031 0.000 0.623 363 G HN 0.450 nan 8.290 nan 0.000 0.514 364 I N 3.328 123.854 120.570 -0.073 0.000 2.578 364 I HA 0.309 4.482 4.170 0.003 0.000 0.286 364 I C 1.775 177.827 176.117 -0.108 0.000 1.126 364 I CA 0.339 61.511 61.300 -0.213 0.000 1.380 364 I CB -0.335 37.352 38.000 -0.522 0.000 1.408 364 I HN 0.241 nan 8.210 nan 0.000 0.532 365 G N 5.449 114.242 108.800 -0.011 0.000 2.750 365 G HA2 0.093 4.055 3.960 0.003 0.000 0.250 365 G HA3 0.093 4.055 3.960 0.003 0.000 0.250 365 G C 0.176 175.179 174.900 0.171 0.000 1.230 365 G CA -0.459 44.686 45.100 0.075 0.000 0.883 365 G HN 0.635 nan 8.290 nan 0.000 0.573 366 S N -0.616 115.152 115.700 0.114 0.000 2.562 366 S HA 0.546 5.018 4.470 0.003 0.000 0.281 366 S C 0.685 175.326 174.600 0.069 0.000 1.333 366 S CA 0.640 58.902 58.200 0.103 0.000 1.052 366 S CB 0.761 63.986 63.200 0.042 0.000 0.884 366 S HN 1.691 nan 8.310 nan 0.000 0.506 367 G N 2.360 111.176 108.800 0.027 0.000 2.347 367 G HA2 0.050 4.012 3.960 0.003 0.000 0.321 367 G HA3 0.050 4.012 3.960 0.003 0.000 0.321 367 G C -1.457 173.252 174.900 -0.319 0.000 1.412 367 G CA -1.019 43.938 45.100 -0.239 0.000 0.990 367 G HN 0.611 nan 8.290 nan 0.000 0.637 368 N N -0.303 118.198 118.700 -0.331 0.000 2.479 368 N HA 0.658 5.400 4.740 0.003 0.000 0.285 368 N C -1.208 174.105 175.510 -0.329 0.000 1.075 368 N CA 0.016 52.974 53.050 -0.153 0.000 0.967 368 N CB 0.918 39.402 38.487 -0.006 0.000 1.137 368 N HN 0.427 nan 8.380 nan 0.000 0.472 369 Y N 0.269 120.575 120.300 0.010 0.000 2.576 369 Y HA 0.446 4.998 4.550 0.003 0.000 0.346 369 Y C -0.168 175.713 175.900 -0.031 0.000 1.018 369 Y CA -0.952 57.126 58.100 -0.037 0.000 1.050 369 Y CB 1.736 40.148 38.460 -0.081 0.000 1.280 369 Y HN 0.085 nan 8.280 nan 0.000 0.474 370 V N 1.226 121.185 119.914 0.074 0.000 2.495 370 V HA 0.923 5.046 4.120 0.003 0.000 0.298 370 V C -0.019 176.076 176.094 0.001 0.000 1.031 370 V CA -0.670 61.630 62.300 -0.001 0.000 0.871 370 V CB 1.383 33.093 31.823 -0.189 0.000 0.988 370 V HN 0.931 nan 8.190 nan 0.000 0.432 371 G N 2.376 111.176 108.800 -0.002 0.000 2.638 371 G HA2 0.694 4.656 3.960 0.003 0.000 0.302 371 G HA3 0.694 4.656 3.960 0.003 0.000 0.302 371 G C -1.680 173.186 174.900 -0.057 0.000 1.365 371 G CA -0.578 44.513 45.100 -0.016 0.000 0.987 371 G HN 0.585 nan 8.290 nan 0.000 0.495 372 V N 2.125 122.000 119.914 -0.065 0.000 2.709 372 V HA 0.428 4.550 4.120 0.003 0.000 0.308 372 V C -0.178 175.834 176.094 -0.136 0.000 1.062 372 V CA -0.930 61.307 62.300 -0.106 0.000 0.901 372 V CB 1.789 33.571 31.823 -0.068 0.000 1.003 372 V HN 0.840 nan 8.190 nan 0.000 0.425 373 L N 4.237 125.318 121.223 -0.237 0.000 2.490 373 L HA 0.268 4.610 4.340 0.003 0.000 0.274 373 L C 1.155 177.943 176.870 -0.137 0.000 1.201 373 L CA 1.432 56.097 54.840 -0.292 0.000 0.869 373 L CB 1.335 43.110 42.059 -0.473 0.000 1.123 373 L HN 0.921 nan 8.230 nan 0.000 0.484 374 S N 3.741 119.406 115.700 -0.058 0.000 2.830 374 S HA 0.304 4.776 4.470 0.003 0.000 0.249 374 S C -0.188 174.562 174.600 0.250 0.000 1.084 374 S CA -0.146 58.119 58.200 0.109 0.000 0.852 374 S CB 0.062 63.398 63.200 0.227 0.000 0.802 374 S HN 0.766 nan 8.310 nan 0.000 0.481 375 W N 1.696 123.018 121.300 0.037 0.000 3.296 375 W HA 0.737 5.399 4.660 0.004 0.000 0.314 375 W C -1.511 175.123 176.519 0.192 0.000 1.238 375 W CA -1.708 55.690 57.345 0.088 0.000 1.193 375 W CB 0.437 29.939 29.460 0.070 0.000 1.383 375 W HN 0.244 nan 8.180 nan 0.000 0.545 376 I N 0.911 121.647 120.570 0.275 0.000 3.217 376 I HA 0.920 5.092 4.170 0.003 0.000 0.308 376 I C -0.154 176.122 176.117 0.265 0.000 1.091 376 I CA -0.918 60.436 61.300 0.090 0.000 1.013 376 I CB 2.069 40.014 38.000 -0.092 0.000 1.250 376 I HN 0.521 nan 8.210 nan 0.000 0.496 377 S N 0.522 116.270 115.700 0.081 0.000 2.625 377 S HA 0.656 5.128 4.470 0.003 0.000 0.271 377 S C -3.122 171.461 174.600 -0.029 0.000 1.161 377 S CA -1.274 57.031 58.200 0.175 0.000 0.820 377 S CB 1.189 64.581 63.200 0.320 0.000 1.137 377 S HN 0.531 nan 8.310 nan 0.000 0.470 378 P HA 0.279 nan 4.420 nan 0.000 0.268 378 P C -2.632 174.597 177.300 -0.118 0.000 1.208 378 P CA -0.650 62.418 63.100 -0.054 0.000 0.777 378 P CB -0.555 31.150 31.700 0.007 0.000 0.875 379 P HA -0.006 nan 4.420 nan 0.000 0.268 379 P C 0.620 177.803 177.300 -0.196 0.000 1.204 379 P CA 0.335 63.308 63.100 -0.213 0.000 0.768 379 P CB 0.218 31.804 31.700 -0.189 0.000 0.842 380 S N 1.398 116.941 115.700 -0.261 0.000 2.522 380 S HA -0.092 4.380 4.470 0.003 0.000 0.227 380 S C 1.121 175.420 174.600 -0.502 0.000 0.986 380 S CA 0.935 58.928 58.200 -0.344 0.000 0.929 380 S CB -0.715 62.251 63.200 -0.391 0.000 0.769 380 S HN 0.481 nan 8.310 nan 0.000 0.529 381 H N 0.837 119.836 119.070 -0.117 0.000 2.927 381 H HA 0.319 4.877 4.556 0.004 0.000 0.255 381 H C -1.131 174.152 175.328 -0.075 0.000 0.974 381 H CA -0.228 55.766 56.048 -0.090 0.000 1.199 381 H CB -1.016 28.689 29.762 -0.095 0.000 1.447 381 H HN 0.311 nan 8.280 nan 0.000 0.467 382 P HA -0.100 nan 4.420 nan 0.000 0.224 382 P C -0.146 177.161 177.300 0.011 0.000 1.142 382 P CA 1.177 64.280 63.100 0.004 0.000 0.778 382 P CB 0.132 31.816 31.700 -0.027 0.000 0.764 383 S N -1.576 114.127 115.700 0.005 0.000 3.131 383 S HA 0.033 4.505 4.470 0.003 0.000 0.767 383 S C 0.961 175.556 174.600 -0.008 0.000 0.744 383 S CA 0.714 58.915 58.200 0.002 0.000 1.466 383 S CB -1.723 61.496 63.200 0.031 0.000 1.035 383 S HN 0.746 nan 8.310 nan 0.000 0.730 384 G N 2.448 111.237 108.800 -0.019 0.000 2.168 384 G HA2 -0.296 3.667 3.960 0.003 0.000 0.263 384 G HA3 -0.296 3.667 3.960 0.003 0.000 0.263 384 G C 0.485 175.381 174.900 -0.006 0.000 0.977 384 G CA 1.049 46.143 45.100 -0.010 0.000 0.659 384 G HN 2.169 nan 8.290 nan 0.000 0.533 385 S N -0.651 115.040 115.700 -0.015 0.000 2.585 385 S HA 0.582 5.054 4.470 0.003 0.000 0.273 385 S C 0.543 175.139 174.600 -0.008 0.000 1.339 385 S CA 0.252 58.444 58.200 -0.012 0.000 1.028 385 S CB 0.972 64.157 63.200 -0.024 0.000 0.906 385 S HN 0.517 nan 8.310 nan 0.000 0.528 386 Q N 1.127 120.931 119.800 0.007 0.000 2.195 386 Q HA 0.498 4.840 4.340 0.003 0.000 0.250 386 Q C -0.796 175.203 176.000 -0.001 0.000 0.988 386 Q CA -0.958 54.860 55.803 0.025 0.000 0.911 386 Q CB 1.450 30.220 28.738 0.054 0.000 1.258 386 Q HN 0.589 nan 8.270 nan 0.000 0.475 387 V N 1.966 121.873 119.914 -0.011 0.000 2.540 387 V HA -0.041 4.081 4.120 0.003 0.000 0.297 387 V C -0.374 175.697 176.094 -0.038 0.000 1.024 387 V CA 0.730 62.966 62.300 -0.107 0.000 1.105 387 V CB 0.551 32.185 31.823 -0.315 0.000 0.938 387 V HN 0.671 nan 8.190 nan 0.000 0.482 388 D N 4.473 124.845 120.400 -0.047 0.000 2.378 388 D HA 0.282 4.924 4.640 0.003 0.000 0.265 388 D C 0.462 176.751 176.300 -0.018 0.000 1.229 388 D CA -0.381 53.643 54.000 0.039 0.000 0.914 388 D CB 0.820 41.669 40.800 0.080 0.000 1.140 388 D HN 0.389 nan 8.370 nan 0.000 0.516 389 L N 2.129 123.259 121.223 -0.155 0.000 2.610 389 L HA 0.144 4.486 4.340 0.003 0.000 0.232 389 L C 0.830 177.528 176.870 -0.287 0.000 1.149 389 L CA 0.102 54.778 54.840 -0.272 0.000 0.872 389 L CB -0.054 41.768 42.059 -0.394 0.000 0.992 389 L HN 0.456 nan 8.230 nan 0.000 0.447 390 W N 0.236 121.549 121.300 0.022 0.000 3.047 390 W HA 0.071 4.733 4.660 0.003 0.000 0.250 390 W C 1.189 177.834 176.519 0.210 0.000 1.314 390 W CA -0.308 57.120 57.345 0.138 0.000 1.540 390 W CB 0.130 29.590 29.460 -0.000 0.000 1.127 390 W HN -0.094 nan 8.180 nan 0.000 0.679 391 K N 0.361 120.922 120.400 0.267 0.000 2.090 391 K HA 0.409 4.731 4.320 0.003 0.000 0.249 391 K C -0.717 175.997 176.600 0.190 0.000 0.995 391 K CA -0.923 55.483 56.287 0.199 0.000 0.914 391 K CB 1.440 34.001 32.500 0.101 0.000 1.057 391 K HN -0.321 nan 8.250 nan 0.000 0.462 392 I N 2.353 123.036 120.570 0.189 0.000 2.603 392 I HA 0.307 4.479 4.170 0.003 0.000 0.300 392 I C -2.291 173.892 176.117 0.109 0.000 1.017 392 I CA -2.504 58.933 61.300 0.229 0.000 1.098 392 I CB 1.730 39.932 38.000 0.337 0.000 1.279 392 I HN 0.472 nan 8.210 nan 0.000 0.437 393 P HA 0.147 nan 4.420 nan 0.000 0.276 393 P C -1.067 176.141 177.300 -0.153 0.000 1.244 393 P CA -0.447 62.534 63.100 -0.200 0.000 0.801 393 P CB 0.533 32.018 31.700 -0.357 0.000 1.006 394 N N 1.124 119.772 118.700 -0.086 0.000 2.431 394 N HA 0.004 4.746 4.740 0.003 0.000 0.265 394 N C 0.243 175.854 175.510 0.169 0.000 1.184 394 N CA 0.210 53.302 53.050 0.070 0.000 0.943 394 N CB -0.347 38.171 38.487 0.052 0.000 1.080 394 N HN 0.271 nan 8.380 nan 0.000 0.477 395 Y N 1.570 121.991 120.300 0.202 0.000 2.475 395 Y HA 0.255 4.807 4.550 0.004 0.000 0.289 395 Y C 1.737 177.668 175.900 0.052 0.000 1.121 395 Y CA 0.668 58.848 58.100 0.133 0.000 1.257 395 Y CB 0.194 38.714 38.460 0.100 0.000 1.026 395 Y HN 0.554 nan 8.280 nan 0.000 0.555 396 G N -1.034 107.882 108.800 0.192 0.000 3.175 396 G HA2 0.475 4.438 3.960 0.003 0.000 0.255 396 G HA3 0.475 4.438 3.960 0.003 0.000 0.255 396 G C -0.270 174.688 174.900 0.097 0.000 1.352 396 G CA -0.233 44.945 45.100 0.130 0.000 1.037 396 G HN 0.225 nan 8.290 nan 0.000 0.556 401 E N 0.504 120.671 120.200 -0.055 0.000 2.684 401 E HA 0.462 4.814 4.350 0.003 0.000 0.204 401 E C 0.660 177.160 176.600 -0.167 0.000 0.900 401 E CA 0.459 56.813 56.400 -0.077 0.000 1.481 401 E CB 0.373 30.049 29.700 -0.041 0.000 1.468 401 E HN 0.328 nan 8.360 nan 0.000 0.778 402 A N 2.649 125.338 122.820 -0.218 0.000 2.922 402 A HA 0.223 4.545 4.320 0.003 0.000 0.298 402 A C 1.189 178.357 177.584 -0.693 0.000 1.588 402 A CA 0.298 52.118 52.037 -0.363 0.000 1.288 402 A CB -0.834 17.993 19.000 -0.287 0.000 1.130 402 A HN 0.160 nan 8.150 nan 0.000 0.557 403 T N -1.587 112.579 114.554 -0.646 0.000 3.113 403 T HA 0.075 4.427 4.350 0.003 0.000 0.256 403 T C 0.480 175.019 174.700 -0.268 0.000 1.131 403 T CA 0.795 62.401 62.100 -0.823 0.000 1.074 403 T CB -0.739 67.831 68.868 -0.495 0.000 0.944 403 T HN 0.887 nan 8.240 nan 0.000 0.516 404 H N -0.161 118.850 119.070 -0.099 0.000 2.882 404 H HA -0.079 4.479 4.556 0.003 0.000 0.314 404 H C -0.345 174.966 175.328 -0.028 0.000 1.270 404 H CA 0.179 56.219 56.048 -0.014 0.000 1.165 404 H CB -2.768 27.025 29.762 0.052 0.000 1.436 404 H HN 0.438 nan 8.280 nan 0.000 0.431 405 L N 0.127 121.346 121.223 -0.007 0.000 2.467 405 L HA 0.397 4.740 4.340 0.003 0.000 0.270 405 L C 1.357 178.250 176.870 0.038 0.000 1.205 405 L CA 0.150 54.982 54.840 -0.013 0.000 0.828 405 L CB 0.448 42.499 42.059 -0.012 0.000 1.101 405 L HN 0.548 nan 8.230 nan 0.000 0.479 406 A N 3.413 126.261 122.820 0.047 0.000 2.366 406 A HA 0.466 4.788 4.320 0.003 0.000 0.249 406 A C -2.282 175.339 177.584 0.062 0.000 1.084 406 A CA -1.099 50.980 52.037 0.070 0.000 0.794 406 A CB -0.324 18.728 19.000 0.086 0.000 1.034 406 A HN 0.447 nan 8.150 nan 0.000 0.491 407 P HA 0.185 nan 4.420 nan 0.000 0.272 407 P C -0.208 177.109 177.300 0.028 0.000 1.240 407 P CA -0.123 63.016 63.100 0.064 0.000 0.791 407 P CB 0.560 32.315 31.700 0.090 0.000 0.978 408 S N -0.124 115.570 115.700 -0.010 0.000 2.593 408 S HA 0.237 4.709 4.470 0.003 0.000 0.269 408 S C -0.097 174.375 174.600 -0.214 0.000 1.334 408 S CA -0.452 57.642 58.200 -0.176 0.000 1.015 408 S CB 0.290 63.274 63.200 -0.359 0.000 0.912 408 S HN 0.139 nan 8.310 nan 0.000 0.541 409 V N 3.025 122.723 119.914 -0.359 0.000 2.347 409 V HA 0.366 4.488 4.120 0.003 0.000 0.280 409 V C -1.181 174.593 176.094 -0.533 0.000 1.021 409 V CA -0.477 61.602 62.300 -0.368 0.000 0.847 409 V CB 0.311 31.881 31.823 -0.421 0.000 0.990 409 V HN 0.743 nan 8.190 nan 0.000 0.444 410 Y N 5.290 125.409 120.300 -0.302 0.000 2.420 410 Y HA 0.524 5.075 4.550 0.003 0.000 0.334 410 Y C -2.096 173.593 175.900 -0.353 0.000 1.094 410 Y CA -2.718 55.228 58.100 -0.258 0.000 1.126 410 Y CB 1.575 39.949 38.460 -0.144 0.000 1.217 410 Y HN 0.467 nan 8.280 nan 0.000 0.462 411 P HA 0.085 nan 4.420 nan 0.000 0.276 411 P C -1.870 175.364 177.300 -0.109 0.000 1.235 411 P CA -1.184 61.818 63.100 -0.164 0.000 0.772 411 P CB 0.594 32.233 31.700 -0.101 0.000 0.871 412 P HA -0.094 nan 4.420 nan 0.000 0.222 412 P C 0.740 177.916 177.300 -0.207 0.000 1.147 412 P CA 1.337 64.377 63.100 -0.101 0.000 0.790 412 P CB -0.095 31.559 31.700 -0.078 0.000 0.780 413 G N 0.245 108.943 108.800 -0.169 0.000 2.568 413 G HA2 -0.227 3.735 3.960 0.003 0.000 0.222 413 G HA3 -0.227 3.735 3.960 0.003 0.000 0.222 413 G C -0.173 174.678 174.900 -0.082 0.000 1.321 413 G CA -0.414 44.541 45.100 -0.243 0.000 0.893 413 G HN 0.152 nan 8.290 nan 0.000 0.569 414 F N 0.159 120.162 119.950 0.088 0.000 3.027 414 F HA -0.089 4.440 4.527 0.004 0.000 0.276 414 F C 2.213 178.054 175.800 0.069 0.000 0.967 414 F CA 1.792 59.844 58.000 0.087 0.000 0.929 414 F CB -1.553 37.529 39.000 0.137 0.000 0.873 414 F HN 2.516 nan 8.300 nan 0.000 0.787 415 G N -0.921 107.987 108.800 0.179 0.000 2.328 415 G HA2 -0.338 3.624 3.960 0.003 0.000 0.256 415 G HA3 -0.338 3.624 3.960 0.003 0.000 0.256 415 G C 0.212 175.168 174.900 0.093 0.000 1.014 415 G CA 0.391 45.559 45.100 0.114 0.000 0.620 415 G HN 0.549 nan 8.290 nan 0.000 0.530 416 E N 0.298 120.571 120.200 0.123 0.000 2.413 416 E HA 0.423 4.776 4.350 0.003 0.000 0.263 416 E C -0.101 176.528 176.600 0.048 0.000 1.015 416 E CA 0.221 56.683 56.400 0.102 0.000 0.916 416 E CB 1.788 31.577 29.700 0.149 0.000 0.947 416 E HN 0.208 nan 8.360 nan 0.000 0.440 417 V N 3.404 123.345 119.914 0.045 0.000 2.914 417 V HA 0.256 4.378 4.120 0.003 0.000 0.314 417 V C -0.004 176.103 176.094 0.021 0.000 1.084 417 V CA -0.872 61.442 62.300 0.025 0.000 0.963 417 V CB 1.883 33.728 31.823 0.036 0.000 1.025 417 V HN 0.527 nan 8.190 nan 0.000 0.432 418 L N 2.889 124.101 121.223 -0.019 0.000 2.410 418 L HA 0.337 4.680 4.340 0.003 0.000 0.273 418 L C -0.348 176.452 176.870 -0.116 0.000 1.152 418 L CA -0.179 54.580 54.840 -0.136 0.000 0.855 418 L CB 1.119 43.019 42.059 -0.265 0.000 1.129 418 L HN 0.351 nan 8.230 nan 0.000 0.463 419 V N 4.144 123.926 119.914 -0.220 0.000 2.439 419 V HA 0.366 4.488 4.120 0.003 0.000 0.282 419 V C -0.276 175.493 176.094 -0.541 0.000 1.039 419 V CA -0.236 61.940 62.300 -0.207 0.000 0.913 419 V CB 1.257 33.009 31.823 -0.119 0.000 0.983 419 V HN 0.358 nan 8.190 nan 0.000 0.460 420 F N 3.742 123.590 119.950 -0.170 0.000 2.532 420 F HA 0.621 5.149 4.527 0.003 0.000 0.321 420 F C -0.335 175.255 175.800 -0.351 0.000 1.089 420 F CA -0.681 57.252 58.000 -0.112 0.000 0.926 420 F CB 1.735 40.840 39.000 0.174 0.000 1.168 420 F HN 0.293 nan 8.300 nan 0.000 0.459 421 F N 3.466 123.558 119.950 0.237 0.000 2.391 421 F HA 0.474 5.003 4.527 0.003 0.000 0.359 421 F C 0.069 175.930 175.800 0.101 0.000 1.122 421 F CA -0.625 57.446 58.000 0.118 0.000 1.120 421 F CB 0.939 39.958 39.000 0.031 0.000 1.142 421 F HN 0.232 nan 8.300 nan 0.000 0.483 422 M N 2.336 122.038 119.600 0.170 0.000 2.314 422 M HA 0.451 4.933 4.480 0.003 0.000 0.342 422 M C -0.249 176.095 176.300 0.073 0.000 1.171 422 M CA 0.102 55.454 55.300 0.086 0.000 1.098 422 M CB 1.625 34.261 32.600 0.061 0.000 1.559 422 M HN 0.427 nan 8.290 nan 0.000 0.459 423 S N 1.370 117.087 115.700 0.029 0.000 2.546 423 S HA 0.525 4.997 4.470 0.003 0.000 0.274 423 S C -1.205 173.404 174.600 0.016 0.000 1.121 423 S CA -1.044 57.171 58.200 0.025 0.000 0.887 423 S CB 1.678 64.887 63.200 0.015 0.000 1.094 423 S HN 0.490 nan 8.310 nan 0.000 0.474 424 K N 1.902 122.316 120.400 0.024 0.000 2.285 424 K HA 0.328 4.651 4.320 0.003 0.000 0.286 424 K C -0.611 176.015 176.600 0.045 0.000 1.072 424 K CA -0.307 55.999 56.287 0.031 0.000 0.913 424 K CB 0.770 33.281 32.500 0.020 0.000 1.067 424 K HN 0.394 nan 8.250 nan 0.000 0.479 425 M N 5.394 125.045 119.600 0.084 0.000 2.113 425 M HA 0.287 4.769 4.480 0.003 0.000 0.352 425 M C -2.505 173.915 176.300 0.199 0.000 1.170 425 M CA -2.076 53.295 55.300 0.118 0.000 1.053 425 M CB 0.994 33.657 32.600 0.105 0.000 1.601 425 M HN 0.233 nan 8.290 nan 0.000 0.459 426 P HA 0.482 nan 4.420 nan 0.000 0.266 426 P C -0.557 176.953 177.300 0.350 0.000 1.195 426 P CA 0.178 63.382 63.100 0.173 0.000 0.768 426 P CB 0.597 32.379 31.700 0.136 0.000 0.838 427 G N 2.751 111.706 108.800 0.258 0.000 2.339 427 G HA2 0.185 4.147 3.960 0.003 0.000 0.302 427 G HA3 0.185 4.147 3.960 0.003 0.000 0.302 427 G C -3.039 171.914 174.900 0.087 0.000 1.425 427 G CA -0.812 44.564 45.100 0.459 0.000 0.899 427 G HN 0.321 nan 8.290 nan 0.000 0.619 428 P HA 0.371 nan 4.420 nan 0.000 0.228 428 P C 0.526 177.701 177.300 -0.209 0.000 1.748 428 P CA 0.856 63.927 63.100 -0.048 0.000 0.909 428 P CB 0.243 31.964 31.700 0.035 0.000 1.882 429 G N -0.601 107.775 108.800 -0.707 0.000 2.645 429 G HA2 0.476 4.438 3.960 0.003 0.000 0.292 429 G HA3 0.476 4.438 3.960 0.003 0.000 0.292 429 G C -1.057 173.281 174.900 -0.936 0.000 1.415 429 G CA -0.417 44.093 45.100 -0.983 0.000 0.785 429 G HN -0.004 nan 8.290 nan 0.000 0.483 430 A N 0.025 122.537 122.820 -0.514 0.000 3.163 430 A HA 0.547 4.869 4.320 0.003 0.000 0.283 430 A C -0.104 177.431 177.584 -0.082 0.000 1.412 430 A CA -0.611 51.284 52.037 -0.238 0.000 1.053 430 A CB -1.153 17.789 19.000 -0.098 0.000 1.082 430 A HN 0.511 nan 8.150 nan 0.000 0.639 431 Y N 0.812 121.114 120.300 0.003 0.000 2.729 431 Y HA -0.035 4.517 4.550 0.004 0.000 0.331 431 Y C 0.672 176.549 175.900 -0.039 0.000 1.208 431 Y CA 0.172 58.262 58.100 -0.017 0.000 1.521 431 Y CB -0.002 38.454 38.460 -0.007 0.000 1.233 431 Y HN 0.464 nan 8.280 nan 0.000 0.539 432 N N 4.265 123.020 118.700 0.092 0.000 2.476 432 N HA 0.263 5.005 4.740 0.003 0.000 0.257 432 N C -1.546 173.885 175.510 -0.130 0.000 0.970 432 N CA -0.791 52.255 53.050 -0.006 0.000 0.938 432 N CB 1.396 39.881 38.487 -0.002 0.000 1.144 432 N HN 0.354 nan 8.380 nan 0.000 0.500 433 L N 5.812 126.961 121.223 -0.124 0.000 2.261 433 L HA 0.464 4.806 4.340 0.003 0.000 0.289 433 L C -2.278 174.458 176.870 -0.222 0.000 1.059 433 L CA -1.812 52.895 54.840 -0.221 0.000 0.816 433 L CB 0.438 42.400 42.059 -0.162 0.000 1.191 433 L HN 0.404 nan 8.230 nan 0.000 0.431 434 P HA 0.441 nan 4.420 nan 0.000 0.280 434 P C -1.402 175.895 177.300 -0.004 0.000 1.272 434 P CA -0.549 62.448 63.100 -0.172 0.000 0.819 434 P CB 1.607 32.963 31.700 -0.574 0.000 1.122 435 C N -1.190 118.356 119.300 0.411 0.000 3.302 435 C HA 0.365 4.828 4.460 0.003 0.000 0.347 435 C C 1.398 176.756 174.990 0.615 0.000 1.218 435 C CA -0.737 58.548 59.018 0.445 0.000 1.234 435 C CB -0.107 27.747 27.740 0.191 0.000 1.551 435 C HN 0.506 nan 8.230 nan 0.000 0.501 436 L N 0.684 122.234 121.223 0.545 0.000 2.313 436 L HA 0.261 4.604 4.340 0.003 0.000 0.214 436 L C 0.275 177.379 176.870 0.390 0.000 1.119 436 L CA 1.105 56.145 54.840 0.333 0.000 0.809 436 L CB -0.230 41.975 42.059 0.242 0.000 0.933 436 L HN 0.619 nan 8.230 nan 0.000 0.449 437 L N -1.385 119.995 121.223 0.262 0.000 2.466 437 L HA 0.431 4.774 4.340 0.003 0.000 0.258 437 L C -2.643 174.112 176.870 -0.192 0.000 0.973 437 L CA -1.913 52.912 54.840 -0.026 0.000 0.826 437 L CB 2.507 44.615 42.059 0.083 0.000 1.372 437 L HN -0.353 nan 8.230 nan 0.000 0.409 438 P HA 0.087 nan 4.420 nan 0.000 0.275 438 P C -0.094 177.142 177.300 -0.107 0.000 1.228 438 P CA -0.287 62.581 63.100 -0.387 0.000 0.786 438 P CB 0.900 32.208 31.700 -0.654 0.000 0.927 439 Q N 2.898 122.676 119.800 -0.037 0.000 2.152 439 Q HA -0.249 4.093 4.340 0.003 0.000 0.206 439 Q C 1.501 177.534 176.000 0.055 0.000 0.985 439 Q CA 2.009 57.824 55.803 0.019 0.000 0.863 439 Q CB -0.484 28.263 28.738 0.015 0.000 0.904 439 Q HN 0.436 nan 8.270 nan 0.000 0.422 440 E N -1.358 118.884 120.200 0.069 0.000 2.274 440 E HA -0.166 4.186 4.350 0.003 0.000 0.194 440 E C 1.561 178.264 176.600 0.172 0.000 0.996 440 E CA 0.655 57.117 56.400 0.104 0.000 0.840 440 E CB -0.619 29.135 29.700 0.091 0.000 0.772 440 E HN 0.433 nan 8.360 nan 0.000 0.491 441 Y N 1.368 121.638 120.300 -0.050 0.000 2.242 441 Y HA -0.031 4.521 4.550 0.003 0.000 0.291 441 Y C 2.291 178.201 175.900 0.017 0.000 1.137 441 Y CA 0.515 58.586 58.100 -0.049 0.000 1.181 441 Y CB -0.218 38.176 38.460 -0.109 0.000 0.989 441 Y HN -0.033 nan 8.280 nan 0.000 0.527 442 I N -0.982 119.694 120.570 0.176 0.000 2.286 442 I HA -0.264 3.908 4.170 0.003 0.000 0.245 442 I C 2.425 178.587 176.117 0.075 0.000 1.104 442 I CA 1.421 62.791 61.300 0.116 0.000 1.397 442 I CB -0.588 37.469 38.000 0.095 0.000 1.072 442 I HN 0.152 nan 8.210 nan 0.000 0.417 443 S N -0.134 115.606 115.700 0.066 0.000 2.383 443 S HA -0.270 4.202 4.470 0.003 0.000 0.227 443 S C 2.119 176.729 174.600 0.018 0.000 1.026 443 S CA 1.125 59.344 58.200 0.031 0.000 0.981 443 S CB -0.815 62.401 63.200 0.027 0.000 0.818 443 S HN 0.498 nan 8.310 nan 0.000 0.472 444 H N 1.935 120.972 119.070 -0.056 0.000 2.353 444 H HA 0.090 4.648 4.556 0.003 0.000 0.300 444 H C 1.966 177.216 175.328 -0.129 0.000 1.090 444 H CA 1.668 57.650 56.048 -0.110 0.000 1.327 444 H CB -0.268 29.392 29.762 -0.171 0.000 1.383 444 H HN 0.404 nan 8.280 nan 0.000 0.508 445 L N 0.155 121.393 121.223 0.026 0.000 2.027 445 L HA -0.094 4.248 4.340 0.003 0.000 0.206 445 L C 3.152 179.998 176.870 -0.039 0.000 1.074 445 L CA 0.970 55.805 54.840 -0.008 0.000 0.745 445 L CB -0.589 41.514 42.059 0.074 0.000 0.898 445 L HN 0.238 nan 8.230 nan 0.000 0.433 446 A N -0.821 121.988 122.820 -0.017 0.000 1.940 446 A HA -0.240 4.082 4.320 0.003 0.000 0.219 446 A C 2.535 180.082 177.584 -0.060 0.000 1.176 446 A CA 2.232 54.256 52.037 -0.021 0.000 0.631 446 A CB -0.584 18.410 19.000 -0.009 0.000 0.814 446 A HN 0.419 nan 8.150 nan 0.000 0.446 447 S N -0.273 115.361 115.700 -0.109 0.000 2.341 447 S HA -0.058 4.414 4.470 0.003 0.000 0.216 447 S C 0.970 175.459 174.600 -0.184 0.000 1.034 447 S CA 0.642 58.758 58.200 -0.140 0.000 0.964 447 S CB -0.352 62.749 63.200 -0.166 0.000 0.882 447 S HN 0.502 nan 8.310 nan 0.000 0.469 448 E N 2.284 122.296 120.200 -0.313 0.000 2.860 448 E HA 0.040 4.392 4.350 0.003 0.000 0.318 448 E C -0.039 176.452 176.600 -0.181 0.000 1.481 448 E CA 0.009 56.214 56.400 -0.326 0.000 1.613 448 E CB -0.483 28.845 29.700 -0.621 0.000 1.279 448 E HN 0.652 nan 8.360 nan 0.000 0.489 449 Q N 0.433 120.171 119.800 -0.103 0.000 2.442 449 Q HA -0.016 4.326 4.340 0.003 0.000 0.185 449 Q C 0.387 176.387 176.000 -0.001 0.000 0.869 449 Q CA -0.017 55.765 55.803 -0.035 0.000 1.064 449 Q CB -0.312 28.409 28.738 -0.027 0.000 1.087 449 Q HN 0.273 nan 8.270 nan 0.000 0.532 450 A N 1.630 124.452 122.820 0.004 0.000 2.546 450 A HA 0.178 4.500 4.320 0.003 0.000 0.243 450 A C -1.807 175.849 177.584 0.120 0.000 1.063 450 A CA -1.124 50.950 52.037 0.061 0.000 0.757 450 A CB -0.025 19.024 19.000 0.082 0.000 0.991 450 A HN 0.154 nan 8.150 nan 0.000 0.503 455 E N 0.587 120.593 120.200 -0.324 0.000 2.106 455 E HA 0.307 4.659 4.350 0.003 0.000 0.192 455 E C 1.164 177.611 176.600 -0.254 0.000 0.984 455 E CA 1.568 57.830 56.400 -0.229 0.000 0.806 455 E CB 0.152 29.757 29.700 -0.158 0.000 0.750 455 E HN 0.972 nan 8.360 nan 0.000 0.458 456 A N -0.740 122.012 122.820 -0.113 0.000 2.594 456 A HA 0.675 4.997 4.320 0.003 0.000 0.296 456 A C -1.530 176.114 177.584 0.099 0.000 1.061 456 A CA -0.239 51.671 52.037 -0.211 0.000 0.689 456 A CB 1.425 20.110 19.000 -0.525 0.000 1.280 456 A HN 0.114 nan 8.150 nan 0.000 0.406 457 A N 0.946 123.733 122.820 -0.056 0.000 2.276 457 A HA 0.628 4.950 4.320 0.003 0.000 0.316 457 A C -0.562 176.843 177.584 -0.298 0.000 1.229 457 A CA -0.425 51.435 52.037 -0.295 0.000 0.851 457 A CB 0.413 19.165 19.000 -0.414 0.000 1.165 457 A HN 1.795 nan 8.150 nan 0.000 0.513 458 L N 4.330 125.269 121.223 -0.473 0.000 2.283 458 L HA 0.519 4.861 4.340 0.003 0.000 0.287 458 L C -0.762 175.906 176.870 -0.336 0.000 1.073 458 L CA 0.245 54.844 54.840 -0.403 0.000 0.822 458 L CB -0.154 41.554 42.059 -0.585 0.000 1.186 458 L HN 0.596 nan 8.230 nan 0.000 0.436 459 L N 5.156 126.364 121.223 -0.024 0.000 2.330 459 L HA 0.519 4.861 4.340 0.003 0.000 0.271 459 L C -0.386 176.758 176.870 0.458 0.000 1.013 459 L CA -0.746 54.183 54.840 0.147 0.000 0.816 459 L CB 1.559 43.757 42.059 0.233 0.000 1.287 459 L HN 0.564 nan 8.230 nan 0.000 0.435 460 H N 0.681 119.939 119.070 0.314 0.000 2.489 460 H HA 0.221 4.779 4.556 0.003 0.000 0.343 460 H C -1.430 174.123 175.328 0.374 0.000 1.086 460 H CA -0.691 55.555 56.048 0.330 0.000 1.198 460 H CB 2.181 32.034 29.762 0.153 0.000 1.490 460 H HN 0.418 nan 8.280 nan 0.000 0.504 461 Y N 4.598 125.100 120.300 0.338 0.000 2.535 461 Y HA 0.240 4.792 4.550 0.004 0.000 0.349 461 Y C -0.940 174.952 175.900 -0.014 0.000 0.992 461 Y CA -0.569 57.481 58.100 -0.082 0.000 1.248 461 Y CB -0.031 38.356 38.460 -0.121 0.000 1.124 461 Y HN 0.292 nan 8.280 nan 0.000 0.520 462 V N 5.580 125.298 119.914 -0.326 0.000 2.630 462 V HA 0.186 4.308 4.120 0.003 0.000 0.305 462 V C -0.526 175.346 176.094 -0.371 0.000 1.046 462 V CA -1.070 61.084 62.300 -0.244 0.000 0.934 462 V CB 1.946 33.722 31.823 -0.077 0.000 1.003 462 V HN 0.660 nan 8.190 nan 0.000 0.451 463 D N 5.470 125.727 120.400 -0.238 0.000 2.295 463 D HA 0.320 4.962 4.640 0.003 0.000 0.248 463 D C -1.099 175.124 176.300 -0.128 0.000 1.154 463 D CA -1.489 52.392 54.000 -0.199 0.000 0.857 463 D CB 1.797 42.524 40.800 -0.122 0.000 1.117 463 D HN 0.245 nan 8.370 nan 0.000 0.468 464 P HA -0.248 nan 4.420 nan 0.000 0.209 464 P C 0.447 177.717 177.300 -0.050 0.000 1.167 464 P CA 1.632 64.687 63.100 -0.076 0.000 0.941 464 P CB 0.177 31.838 31.700 -0.066 0.000 0.787 465 D N -0.463 119.912 120.400 -0.042 0.000 2.104 465 D HA -0.148 4.494 4.640 0.003 0.000 0.194 465 D C 2.219 178.504 176.300 -0.025 0.000 0.994 465 D CA 2.430 56.413 54.000 -0.028 0.000 0.830 465 D CB -1.142 39.645 40.800 -0.023 0.000 0.959 465 D HN 0.382 nan 8.370 nan 0.000 0.452 466 T N -3.404 111.132 114.554 -0.029 0.000 2.894 466 T HA 0.216 4.568 4.350 0.003 0.000 0.258 466 T C 1.991 176.677 174.700 -0.022 0.000 1.043 466 T CA 1.149 63.235 62.100 -0.022 0.000 1.141 466 T CB -0.145 68.710 68.868 -0.022 0.000 0.873 466 T HN 0.340 nan 8.240 nan 0.000 0.449 467 G N 1.680 110.460 108.800 -0.034 0.000 2.175 467 G HA2 -0.229 3.733 3.960 0.003 0.000 0.244 467 G HA3 -0.229 3.733 3.960 0.003 0.000 0.244 467 G C 0.235 175.119 174.900 -0.026 0.000 0.982 467 G CA -0.073 45.011 45.100 -0.027 0.000 0.641 467 G HN 0.727 nan 8.290 nan 0.000 0.527 468 R N 0.587 121.068 120.500 -0.032 0.000 2.570 468 R HA 0.154 4.496 4.340 0.003 0.000 0.277 468 R C 0.270 176.543 176.300 -0.045 0.000 1.039 468 R CA 0.005 56.087 56.100 -0.030 0.000 1.065 468 R CB 0.236 30.522 30.300 -0.023 0.000 0.964 468 R HN 0.294 nan 8.270 nan 0.000 0.428 469 N N 3.780 122.446 118.700 -0.056 0.000 2.402 469 N HA -0.018 4.724 4.740 0.003 0.000 0.259 469 N C 0.709 176.198 175.510 -0.034 0.000 1.167 469 N CA 0.106 53.100 53.050 -0.094 0.000 0.949 469 N CB 0.455 38.780 38.487 -0.271 0.000 1.212 469 N HN 0.563 nan 8.380 nan 0.000 0.493 470 L N 1.928 123.168 121.223 0.029 0.000 2.456 470 L HA 0.205 4.547 4.340 0.003 0.000 0.224 470 L C 1.280 178.275 176.870 0.208 0.000 1.148 470 L CA 0.475 55.391 54.840 0.126 0.000 0.825 470 L CB -0.702 41.473 42.059 0.194 0.000 0.937 470 L HN 0.739 nan 8.230 nan 0.000 0.450 471 G N -0.748 108.184 108.800 0.220 0.000 2.328 471 G HA2 0.138 4.100 3.960 0.003 0.000 0.299 471 G HA3 0.138 4.100 3.960 0.003 0.000 0.299 471 G C -1.572 173.507 174.900 0.299 0.000 1.435 471 G CA -0.813 44.412 45.100 0.209 0.000 0.865 471 G HN -0.075 nan 8.290 nan 0.000 0.601 472 E N -0.722 119.544 120.200 0.110 0.000 2.214 472 E HA 0.738 5.090 4.350 0.003 0.000 0.274 472 E C -1.164 175.453 176.600 0.029 0.000 0.977 472 E CA -0.350 56.191 56.400 0.236 0.000 0.827 472 E CB 1.720 31.527 29.700 0.179 0.000 1.130 472 E HN 0.283 nan 8.360 nan 0.000 0.394 473 F N 0.356 120.475 119.950 0.282 0.000 2.686 473 F HA 0.415 4.944 4.527 0.003 0.000 0.311 473 F C -0.479 175.403 175.800 0.136 0.000 1.128 473 F CA -0.907 57.227 58.000 0.224 0.000 0.946 473 F CB 1.707 40.861 39.000 0.257 0.000 1.336 473 F HN 0.089 nan 8.300 nan 0.000 0.457 474 K N 0.979 121.584 120.400 0.342 0.000 2.443 474 K HA 0.835 5.157 4.320 0.003 0.000 0.252 474 K C -1.322 175.413 176.600 0.226 0.000 0.933 474 K CA -0.820 55.594 56.287 0.212 0.000 0.792 474 K CB 2.310 34.968 32.500 0.264 0.000 1.185 474 K HN 0.677 nan 8.250 nan 0.000 0.425 475 A N 2.831 125.691 122.820 0.067 0.000 2.305 475 A HA 0.602 4.924 4.320 0.003 0.000 0.322 475 A C -1.422 176.139 177.584 -0.039 0.000 1.187 475 A CA -0.413 51.657 52.037 0.054 0.000 0.825 475 A CB 0.311 19.330 19.000 0.033 0.000 1.164 475 A HN 0.586 nan 8.150 nan 0.000 0.498 476 Y N 2.079 122.140 120.300 -0.398 0.000 2.420 476 Y HA 0.418 4.970 4.550 0.003 0.000 0.334 476 Y C -1.581 174.137 175.900 -0.302 0.000 1.094 476 Y CA -1.930 55.901 58.100 -0.448 0.000 1.126 476 Y CB 1.259 39.172 38.460 -0.911 0.000 1.217 476 Y HN 0.521 nan 8.280 nan 0.000 0.462 477 P HA -0.205 nan 4.420 nan 0.000 0.218 477 P C 0.604 177.923 177.300 0.032 0.000 1.154 477 P CA 1.933 65.019 63.100 -0.023 0.000 0.872 477 P CB 0.352 32.022 31.700 -0.050 0.000 0.790 478 D N -1.928 118.503 120.400 0.051 0.000 2.378 478 D HA 0.082 4.725 4.640 0.003 0.000 0.222 478 D C 1.098 177.506 176.300 0.181 0.000 0.980 478 D CA 1.331 55.421 54.000 0.150 0.000 0.907 478 D CB -0.623 40.348 40.800 0.286 0.000 0.899 478 D HN 0.175 nan 8.370 nan 0.000 0.527 479 G N 0.592 109.445 108.800 0.089 0.000 2.600 479 G HA2 -0.065 3.897 3.960 0.003 0.000 0.251 479 G HA3 -0.065 3.897 3.960 0.003 0.000 0.251 479 G C -0.238 174.811 174.900 0.249 0.000 1.142 479 G CA -0.140 45.054 45.100 0.156 0.000 0.994 479 G HN 0.316 nan 8.290 nan 0.000 0.511 480 F N -1.842 118.188 119.950 0.134 0.000 2.741 480 F HA 0.828 5.357 4.527 0.003 0.000 0.311 480 F C -1.060 174.789 175.800 0.082 0.000 1.149 480 F CA -2.128 55.909 58.000 0.062 0.000 0.930 480 F CB 0.971 39.939 39.000 -0.054 0.000 1.312 480 F HN 0.149 nan 8.300 nan 0.000 0.450 481 L N 1.802 123.202 121.223 0.296 0.000 2.330 481 L HA 0.835 5.177 4.340 0.003 0.000 0.271 481 L C 0.004 177.036 176.870 0.269 0.000 1.013 481 L CA -0.724 54.235 54.840 0.198 0.000 0.816 481 L CB 2.293 44.369 42.059 0.029 0.000 1.287 481 L HN 1.045 nan 8.230 nan 0.000 0.435 482 T N -2.043 112.683 114.554 0.287 0.000 2.762 482 T HA 0.766 5.118 4.350 0.003 0.000 0.272 482 T C -0.398 174.458 174.700 0.259 0.000 0.982 482 T CA -0.732 61.506 62.100 0.230 0.000 1.013 482 T CB 2.069 71.056 68.868 0.199 0.000 1.309 482 T HN 1.036 nan 8.240 nan 0.000 0.572 483 C N -0.497 118.885 119.300 0.136 0.000 2.998 483 C HA 0.547 5.009 4.460 0.003 0.000 0.351 483 C C -1.613 173.374 174.990 -0.005 0.000 1.169 483 C CA -0.882 58.124 59.018 -0.020 0.000 1.116 483 C CB 0.064 27.675 27.740 -0.214 0.000 1.392 483 C HN 0.966 nan 8.230 nan 0.000 0.511 484 V N 3.987 123.878 119.914 -0.038 0.000 2.333 484 V HA 0.481 4.603 4.120 0.003 0.000 0.274 484 V C -1.960 174.116 176.094 -0.029 0.000 1.028 484 V CA -1.017 61.282 62.300 -0.002 0.000 0.851 484 V CB 1.523 33.360 31.823 0.024 0.000 1.000 484 V HN 0.835 nan 8.190 nan 0.000 0.456 485 P HA 0.056 nan 4.420 nan 0.000 0.268 485 P C 0.181 177.478 177.300 -0.004 0.000 1.205 485 P CA -0.088 63.008 63.100 -0.006 0.000 0.771 485 P CB 0.389 32.096 31.700 0.011 0.000 0.858 486 N N 2.478 121.175 118.700 -0.005 0.000 2.878 486 N HA 0.150 4.892 4.740 0.003 0.000 0.282 486 N C 0.438 175.951 175.510 0.005 0.000 1.284 486 N CA 0.657 53.707 53.050 -0.001 0.000 1.053 486 N CB -1.081 37.406 38.487 -0.001 0.000 1.382 486 N HN 0.645 nan 8.380 nan 0.000 0.529 487 G N -0.828 107.976 108.800 0.007 0.000 2.434 487 G HA2 0.168 4.130 3.960 0.003 0.000 0.671 487 G HA3 0.168 4.130 3.960 0.003 0.000 0.671 487 G C -0.990 173.916 174.900 0.010 0.000 1.280 487 G CA -0.396 44.709 45.100 0.008 0.000 0.975 487 G HN 0.493 nan 8.290 nan 0.000 0.510 492 P HA -0.096 nan 4.420 nan 0.000 0.221 492 P C 1.094 178.432 177.300 0.063 0.000 1.145 492 P CA 1.456 64.614 63.100 0.095 0.000 0.795 492 P CB -0.036 31.745 31.700 0.135 0.000 0.775 493 Q N 0.166 120.004 119.800 0.063 0.000 2.439 493 Q HA -0.132 4.210 4.340 0.003 0.000 0.211 493 Q C 2.117 178.151 176.000 0.056 0.000 0.978 493 Q CA 1.246 57.085 55.803 0.059 0.000 0.897 493 Q CB -1.013 27.762 28.738 0.062 0.000 0.956 493 Q HN 0.496 nan 8.270 nan 0.000 0.483 494 Q N -0.261 119.574 119.800 0.058 0.000 2.331 494 Q HA 0.132 4.474 4.340 0.003 0.000 0.203 494 Q C -0.006 176.038 176.000 0.074 0.000 0.944 494 Q CA 0.135 55.973 55.803 0.059 0.000 0.892 494 Q CB 0.277 29.047 28.738 0.053 0.000 0.983 494 Q HN 0.351 nan 8.270 nan 0.000 0.482 495 L N 3.051 124.326 121.223 0.087 0.000 2.395 495 L HA 0.272 4.614 4.340 0.003 0.000 0.269 495 L C -1.832 175.120 176.870 0.137 0.000 1.133 495 L CA -2.037 52.881 54.840 0.130 0.000 0.812 495 L CB 0.133 42.276 42.059 0.140 0.000 1.125 495 L HN 0.001 nan 8.230 nan 0.000 0.452 496 P HA 0.109 nan 4.420 nan 0.000 0.274 496 P C 0.329 177.754 177.300 0.210 0.000 1.256 496 P CA -0.220 62.967 63.100 0.145 0.000 0.795 496 P CB 0.886 32.650 31.700 0.106 0.000 1.038 497 I N -1.937 118.726 120.570 0.155 0.000 3.968 497 I HA 0.096 4.268 4.170 0.003 0.000 0.328 497 I C 1.258 177.464 176.117 0.148 0.000 1.290 497 I CA -0.026 61.383 61.300 0.182 0.000 1.163 497 I CB -0.869 37.206 38.000 0.127 0.000 1.024 497 I HN 0.143 nan 8.210 nan 0.000 0.413 498 N N 2.548 121.297 118.700 0.081 0.000 2.413 498 N HA 0.077 4.819 4.740 0.003 0.000 0.207 498 N C 0.441 175.910 175.510 -0.068 0.000 1.206 498 N CA 0.185 53.245 53.050 0.017 0.000 0.832 498 N CB -0.263 38.226 38.487 0.004 0.000 1.037 498 N HN 0.377 nan 8.380 nan 0.000 0.467 499 G N -0.539 108.187 108.800 -0.123 0.000 2.511 499 G HA2 0.564 4.526 3.960 0.003 0.000 0.316 499 G HA3 0.564 4.526 3.960 0.003 0.000 0.316 499 G C -1.137 173.486 174.900 -0.462 0.000 1.210 499 G CA -0.485 44.270 45.100 -0.575 0.000 0.969 499 G HN 0.074 nan 8.290 nan 0.000 0.492 500 V N 0.050 119.615 119.914 -0.581 0.000 2.638 500 V HA 0.359 4.481 4.120 0.003 0.000 0.306 500 V C -1.021 174.966 176.094 -0.178 0.000 1.052 500 V CA -0.654 61.510 62.300 -0.227 0.000 0.885 500 V CB 1.767 33.528 31.823 -0.104 0.000 0.999 500 V HN 0.613 nan 8.190 nan 0.000 0.424 501 F N 3.419 123.481 119.950 0.185 0.000 2.445 501 F HA 0.457 4.986 4.527 0.004 0.000 0.359 501 F C 0.288 176.153 175.800 0.109 0.000 1.101 501 F CA -0.240 57.884 58.000 0.207 0.000 1.177 501 F CB 1.294 40.461 39.000 0.279 0.000 1.110 501 F HN 0.193 nan 8.300 nan 0.000 0.522 502 V N 5.381 125.474 119.914 0.297 0.000 2.459 502 V HA 0.178 4.300 4.120 0.003 0.000 0.295 502 V C -0.371 175.811 176.094 0.147 0.000 1.029 502 V CA -1.085 61.317 62.300 0.171 0.000 0.874 502 V CB 1.564 33.452 31.823 0.108 0.000 0.985 502 V HN 0.504 nan 8.190 nan 0.000 0.438 503 F N 4.777 124.714 119.950 -0.021 0.000 2.494 503 F HA 0.306 4.835 4.527 0.003 0.000 0.369 503 F C 0.891 176.592 175.800 -0.165 0.000 1.098 503 F CA 0.270 58.214 58.000 -0.094 0.000 1.154 503 F CB 0.880 39.843 39.000 -0.063 0.000 1.103 503 F HN 0.301 nan 8.300 nan 0.000 0.549 504 V N 3.997 123.413 119.914 -0.830 0.000 2.300 504 V HA 0.043 4.165 4.120 0.003 0.000 0.241 504 V C 0.737 176.230 176.094 -1.002 0.000 1.034 504 V CA 1.455 63.306 62.300 -0.748 0.000 1.021 504 V CB -0.156 31.201 31.823 -0.777 0.000 0.662 504 V HN 0.865 nan 8.190 nan 0.000 0.458 505 S N -2.966 111.866 115.700 -1.447 0.000 2.627 505 S HA 0.328 4.800 4.470 0.003 0.000 0.268 505 S C -1.998 172.078 174.600 -0.874 0.000 1.130 505 S CA -0.993 56.549 58.200 -1.098 0.000 0.819 505 S CB 0.153 63.106 63.200 -0.412 0.000 1.100 505 S HN 0.202 nan 8.310 nan 0.000 0.465 506 W N 1.431 122.640 121.300 -0.152 0.000 2.261 506 W HA 0.586 5.249 4.660 0.004 0.000 0.323 506 W C 0.525 176.934 176.519 -0.184 0.000 1.243 506 W CA 0.261 57.547 57.345 -0.099 0.000 1.210 506 W CB 1.503 30.968 29.460 0.008 0.000 1.149 506 W HN 0.765 nan 8.180 nan 0.000 0.562 507 V N -0.631 119.324 119.914 0.068 0.000 3.181 507 V HA 0.590 4.712 4.120 0.003 0.000 0.307 507 V C -0.177 175.922 176.094 0.008 0.000 1.310 507 V CA -1.303 60.977 62.300 -0.034 0.000 1.067 507 V CB 1.031 32.676 31.823 -0.298 0.000 1.081 507 V HN 0.427 nan 8.190 nan 0.000 0.453 508 S N 0.000 115.747 115.700 0.078 0.000 2.572 508 S HA 0.218 4.690 4.470 0.003 0.000 0.279 508 S C 1.373 175.982 174.600 0.015 0.000 1.341 508 S CA 0.474 58.723 58.200 0.082 0.000 1.043 508 S CB 0.706 64.020 63.200 0.190 0.000 0.887 508 S HN 1.008 nan 8.310 nan 0.000 0.516 509 R N 2.522 122.935 120.500 -0.146 0.000 2.152 509 R HA -0.051 4.291 4.340 0.003 0.000 0.232 509 R C 0.763 176.942 176.300 -0.203 0.000 1.117 509 R CA 1.729 57.636 56.100 -0.322 0.000 0.981 509 R CB -0.558 29.430 30.300 -0.520 0.000 0.870 509 R HN 0.632 nan 8.270 nan 0.000 0.451 510 F N -0.054 120.012 119.950 0.193 0.000 2.660 510 F HA 0.191 4.720 4.527 0.003 0.000 0.297 510 F C 0.118 176.015 175.800 0.162 0.000 1.132 510 F CA -1.269 56.855 58.000 0.206 0.000 1.372 510 F CB -0.214 38.844 39.000 0.098 0.000 1.003 510 F HN -0.070 nan 8.300 nan 0.000 0.524 511 Y N 2.986 123.393 120.300 0.179 0.000 2.770 511 Y HA 0.223 4.775 4.550 0.003 0.000 0.342 511 Y C 0.760 176.739 175.900 0.132 0.000 1.221 511 Y CA -0.438 57.734 58.100 0.121 0.000 1.560 511 Y CB -0.082 38.417 38.460 0.065 0.000 1.213 511 Y HN 0.302 nan 8.280 nan 0.000 0.525 512 Q N 7.514 127.166 119.800 -0.246 0.000 2.276 512 Q HA 0.313 4.656 4.340 0.003 0.000 0.267 512 Q C -0.656 175.229 176.000 -0.192 0.000 1.135 512 Q CA -0.151 55.561 55.803 -0.151 0.000 0.910 512 Q CB -0.245 28.395 28.738 -0.164 0.000 1.271 512 Q HN 0.861 nan 8.270 nan 0.000 0.417 513 L N 1.814 123.070 121.223 0.054 0.000 2.417 513 L HA 0.322 4.664 4.340 0.003 0.000 0.268 513 L C 0.899 177.792 176.870 0.039 0.000 1.158 513 L CA -0.374 54.539 54.840 0.121 0.000 0.819 513 L CB 1.339 43.495 42.059 0.163 0.000 1.112 513 L HN 0.742 nan 8.230 nan 0.000 0.458 514 K N 3.487 123.916 120.400 0.048 0.000 2.276 514 K HA 0.277 4.600 4.320 0.003 0.000 0.283 514 K C -2.292 174.300 176.600 -0.015 0.000 1.044 514 K CA -1.518 54.777 56.287 0.013 0.000 0.944 514 K CB 0.936 33.453 32.500 0.027 0.000 1.012 514 K HN 0.196 nan 8.250 nan 0.000 0.472 515 P HA -0.167 nan 4.420 nan 0.000 0.264 515 P C -0.887 176.385 177.300 -0.047 0.000 1.179 515 P CA -0.083 63.001 63.100 -0.027 0.000 0.763 515 P CB 0.748 32.441 31.700 -0.011 0.000 0.806 516 V N 0.000 119.873 119.914 -0.068 0.000 2.409 516 V HA 0.000 4.122 4.120 0.003 0.000 0.244 516 V CA 0.000 62.257 62.300 -0.072 0.000 1.235 516 V CB 0.000 31.709 31.823 -0.190 0.000 1.184 516 V HN 0.000 nan 8.190 nan 0.000 0.556