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 1h3x_1_A DATA FIRST_RESID 238 DATA SEQUENCE PSVFLFPPKP KDTLMISRTP EVTcVVVDVS HEDPQVKFNW YVDGVQVHNA DATA SEQUENCE KTKPREQQYN STYRVVSVLT VLHQNWLDGK EYKcKVSNKA LPAPIEKTIS DATA SEQUENCE KAKGQPREPQ VYTLPPSREE MTKNQVSLTc LVKGFYPSDI AVEWESNGQP DATA SEQUENCE ENNYKTTPPV LDSDGSFFLY SKLTVDKSRW QQGNVFScSV MHEALHNHYT DATA SEQUENCE QKSLSLSP 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 238 P HA 0.000 nan 4.420 nan 0.000 0.216 238 P C 0.000 177.265 177.300 -0.058 0.000 1.155 238 P CA 0.000 63.088 63.100 -0.020 0.000 0.800 238 P CB 0.000 31.675 31.700 -0.042 0.000 0.726 239 S N 0.296 115.967 115.700 -0.049 0.000 2.568 239 S HA 0.838 5.311 4.470 0.005 0.000 0.302 239 S C -0.651 173.821 174.600 -0.213 0.000 1.082 239 S CA -0.713 57.387 58.200 -0.167 0.000 1.009 239 S CB 1.891 65.022 63.200 -0.115 0.000 1.069 239 S HN 0.280 nan 8.310 nan 0.000 0.500 240 V N 2.830 122.475 119.914 -0.449 0.000 2.577 240 V HA 0.551 4.674 4.120 0.005 0.000 0.303 240 V C -1.609 174.123 176.094 -0.603 0.000 1.042 240 V CA -0.564 61.537 62.300 -0.332 0.000 0.872 240 V CB 1.220 32.909 31.823 -0.223 0.000 0.998 240 V HN 0.805 nan 8.190 nan 0.000 0.423 241 F N 4.344 124.243 119.950 -0.084 0.000 2.493 241 F HA 0.605 5.135 4.527 0.005 0.000 0.329 241 F C -0.082 175.507 175.800 -0.351 0.000 1.126 241 F CA -0.567 57.279 58.000 -0.255 0.000 0.937 241 F CB 1.747 40.552 39.000 -0.325 0.000 1.146 241 F HN 0.192 nan 8.300 nan 0.000 0.442 242 L N 3.753 124.837 121.223 -0.233 0.000 2.307 242 L HA 0.522 4.865 4.340 0.005 0.000 0.282 242 L C -1.255 175.412 176.870 -0.339 0.000 1.051 242 L CA -0.542 54.213 54.840 -0.142 0.000 0.804 242 L CB 1.086 43.142 42.059 -0.006 0.000 1.197 242 L HN 0.493 nan 8.230 nan 0.000 0.431 243 F N 4.514 124.551 119.950 0.146 0.000 2.507 243 F HA 0.519 5.049 4.527 0.005 0.000 0.325 243 F C -1.993 173.821 175.800 0.024 0.000 1.116 243 F CA -2.068 55.979 58.000 0.080 0.000 0.930 243 F CB 1.616 40.642 39.000 0.045 0.000 1.146 243 F HN 0.281 nan 8.300 nan 0.000 0.447 244 P HA 0.315 nan 4.420 nan 0.000 0.280 244 P C -2.784 174.380 177.300 -0.226 0.000 1.272 244 P CA -1.853 61.206 63.100 -0.068 0.000 0.819 244 P CB 1.001 32.734 31.700 0.055 0.000 1.122 245 P HA 0.127 nan 4.420 nan 0.000 0.273 245 P C -0.380 176.701 177.300 -0.364 0.000 1.250 245 P CA -0.032 62.778 63.100 -0.484 0.000 0.793 245 P CB 0.413 31.677 31.700 -0.727 0.000 1.011 246 K N 1.676 121.920 120.400 -0.260 0.000 2.218 246 K HA 0.196 4.519 4.320 0.005 0.000 0.276 246 K C -1.656 174.835 176.600 -0.182 0.000 1.022 246 K CA -2.103 54.080 56.287 -0.174 0.000 0.946 246 K CB -0.493 31.934 32.500 -0.122 0.000 1.000 246 K HN 0.213 nan 8.250 nan 0.000 0.468 247 P HA -0.219 nan 4.420 nan 0.000 0.220 247 P C 0.714 177.959 177.300 -0.091 0.000 1.155 247 P CA 1.744 64.783 63.100 -0.101 0.000 0.880 247 P CB 0.302 31.959 31.700 -0.071 0.000 0.790 248 K N -1.188 119.171 120.400 -0.069 0.000 2.167 248 K HA -0.077 4.246 4.320 0.005 0.000 0.203 248 K C 1.625 178.208 176.600 -0.027 0.000 1.052 248 K CA 0.980 57.250 56.287 -0.029 0.000 0.956 248 K CB -0.392 32.102 32.500 -0.010 0.000 0.735 248 K HN 0.164 nan 8.250 nan 0.000 0.451 249 D N 0.445 120.791 120.400 -0.089 0.000 2.149 249 D HA -0.141 4.502 4.640 0.005 0.000 0.198 249 D C 1.836 178.068 176.300 -0.113 0.000 0.990 249 D CA 1.798 55.729 54.000 -0.115 0.000 0.839 249 D CB -0.153 40.519 40.800 -0.214 0.000 0.948 249 D HN 0.345 nan 8.370 nan 0.000 0.460 250 T N -2.092 112.374 114.554 -0.147 0.000 3.107 250 T HA 0.157 4.510 4.350 0.005 0.000 0.249 250 T C 1.967 176.759 174.700 0.153 0.000 1.096 250 T CA -0.020 62.038 62.100 -0.071 0.000 1.012 250 T CB -0.066 68.706 68.868 -0.161 0.000 0.977 250 T HN 0.078 nan 8.240 nan 0.000 0.527 251 L N -0.428 120.868 121.223 0.122 0.000 2.463 251 L HA 0.474 4.817 4.340 0.005 0.000 0.219 251 L C 0.825 177.906 176.870 0.353 0.000 1.088 251 L CA 0.273 55.235 54.840 0.204 0.000 0.849 251 L CB 0.036 42.132 42.059 0.061 0.000 1.012 251 L HN 0.267 nan 8.230 nan 0.000 0.468 252 M N 0.095 119.830 119.600 0.224 0.000 2.125 252 M HA 0.263 4.746 4.480 0.005 0.000 0.321 252 M C 0.803 177.149 176.300 0.076 0.000 0.983 252 M CA -0.275 55.100 55.300 0.126 0.000 0.934 252 M CB 2.402 35.050 32.600 0.080 0.000 1.542 252 M HN -0.006 nan 8.290 nan 0.000 0.424 253 I N 0.719 121.217 120.570 -0.119 0.000 2.399 253 I HA -0.301 3.872 4.170 0.005 0.000 0.254 253 I C 2.342 178.366 176.117 -0.154 0.000 1.146 253 I CA 1.691 62.763 61.300 -0.379 0.000 1.412 253 I CB -0.481 37.350 38.000 -0.282 0.000 1.076 253 I HN 0.801 nan 8.210 nan 0.000 0.432 254 S N 0.636 116.311 115.700 -0.041 0.000 2.414 254 S HA 0.003 4.476 4.470 0.005 0.000 0.227 254 S C 1.244 175.870 174.600 0.044 0.000 1.022 254 S CA -0.026 58.171 58.200 -0.005 0.000 0.958 254 S CB -0.201 62.991 63.200 -0.014 0.000 0.797 254 S HN 0.348 nan 8.310 nan 0.000 0.493 255 R N 1.022 121.574 120.500 0.087 0.000 2.726 255 R HA 0.396 4.739 4.340 0.005 0.000 0.272 255 R C -0.579 175.786 176.300 0.110 0.000 1.097 255 R CA 0.203 56.348 56.100 0.076 0.000 1.198 255 R CB 0.009 30.343 30.300 0.055 0.000 1.114 255 R HN 0.096 nan 8.270 nan 0.000 0.550 256 T N 3.542 118.096 114.554 0.000 0.000 2.977 256 T HA 0.252 4.605 4.350 0.005 0.000 0.346 256 T C -2.326 172.273 174.700 -0.169 0.000 1.140 256 T CA -1.307 60.757 62.100 -0.061 0.000 1.040 256 T CB 1.302 70.137 68.868 -0.054 0.000 1.046 256 T HN 0.425 nan 8.240 nan 0.000 0.494 257 P HA 0.338 nan 4.420 nan 0.000 0.280 257 P C -0.740 176.351 177.300 -0.347 0.000 1.244 257 P CA -0.420 62.451 63.100 -0.382 0.000 0.784 257 P CB 1.067 32.433 31.700 -0.556 0.000 0.913 258 E N 1.109 121.106 120.200 -0.338 0.000 2.408 258 E HA 0.546 4.899 4.350 0.005 0.000 0.275 258 E C -1.400 175.022 176.600 -0.296 0.000 0.935 258 E CA -1.307 54.912 56.400 -0.301 0.000 0.775 258 E CB 1.667 31.237 29.700 -0.218 0.000 1.277 258 E HN 0.022 nan 8.360 nan 0.000 0.455 259 V N 1.595 121.355 119.914 -0.256 0.000 2.384 259 V HA 0.376 4.499 4.120 0.005 0.000 0.287 259 V C -0.550 175.590 176.094 0.076 0.000 1.020 259 V CA -0.367 61.873 62.300 -0.098 0.000 0.850 259 V CB 1.612 33.385 31.823 -0.083 0.000 0.987 259 V HN 0.764 nan 8.190 nan 0.000 0.436 260 T N 3.888 118.568 114.554 0.211 0.000 2.797 260 T HA 0.301 4.654 4.350 0.005 0.000 0.279 260 T C -0.525 174.449 174.700 0.456 0.000 0.991 260 T CA -0.267 62.016 62.100 0.306 0.000 0.979 260 T CB 1.219 70.222 68.868 0.224 0.000 0.943 260 T HN 0.707 nan 8.240 nan 0.000 0.444 261 c N 4.893 123.789 118.600 0.493 0.000 2.264 261 c HA 0.713 5.286 4.570 0.005 0.000 0.324 261 c C -0.147 174.191 174.090 0.414 0.000 1.267 261 c CA -0.320 56.260 56.329 0.418 0.000 1.618 261 c CB -1.165 41.566 42.510 0.370 0.000 2.278 261 c HN 0.732 nan 8.230 nan 0.000 0.499 262 V N 6.889 127.042 119.914 0.398 0.000 2.483 262 V HA 0.575 4.698 4.120 0.005 0.000 0.295 262 V C -0.300 175.987 176.094 0.323 0.000 1.035 262 V CA -0.398 62.137 62.300 0.391 0.000 0.896 262 V CB 1.758 33.878 31.823 0.495 0.000 0.986 262 V HN 0.658 nan 8.190 nan 0.000 0.447 263 V N 5.397 125.476 119.914 0.274 0.000 2.443 263 V HA 0.545 4.668 4.120 0.005 0.000 0.293 263 V C -0.177 176.011 176.094 0.157 0.000 1.021 263 V CA -0.630 61.772 62.300 0.169 0.000 0.848 263 V CB 1.649 33.528 31.823 0.093 0.000 0.998 263 V HN 0.737 nan 8.190 nan 0.000 0.424 264 V N 0.520 120.526 119.914 0.154 0.000 2.881 264 V HA 0.786 4.909 4.120 0.005 0.000 0.316 264 V C -0.021 176.126 176.094 0.089 0.000 1.070 264 V CA -0.750 61.615 62.300 0.109 0.000 0.976 264 V CB 1.559 33.457 31.823 0.125 0.000 1.038 264 V HN 0.795 nan 8.190 nan 0.000 0.446 265 D N 0.201 120.649 120.400 0.079 0.000 2.767 265 D HA -0.125 4.518 4.640 0.005 0.000 0.239 265 D C -0.336 176.020 176.300 0.093 0.000 1.103 265 D CA 0.819 54.871 54.000 0.087 0.000 0.710 265 D CB -1.163 39.679 40.800 0.070 0.000 1.084 265 D HN 0.614 nan 8.370 nan 0.000 0.435 266 V N 1.525 121.516 119.914 0.128 0.000 2.304 266 V HA 0.202 4.325 4.120 0.005 0.000 0.262 266 V C 1.008 177.208 176.094 0.177 0.000 1.061 266 V CA -0.222 62.147 62.300 0.116 0.000 0.872 266 V CB 0.936 32.828 31.823 0.116 0.000 1.077 266 V HN 0.474 nan 8.190 nan 0.000 0.480 267 S N 2.880 118.664 115.700 0.141 0.000 2.536 267 S HA -0.175 4.298 4.470 0.005 0.000 0.294 267 S C 1.082 175.834 174.600 0.253 0.000 1.289 267 S CA 0.481 58.796 58.200 0.193 0.000 1.035 267 S CB 0.166 63.438 63.200 0.121 0.000 0.783 267 S HN 0.741 nan 8.310 nan 0.000 0.497 268 H N 1.523 120.738 119.070 0.243 0.000 2.423 268 H HA 0.017 4.576 4.556 0.005 0.000 0.297 268 H C 2.049 177.456 175.328 0.132 0.000 1.075 268 H CA 2.079 58.318 56.048 0.319 0.000 1.342 268 H CB -0.068 29.839 29.762 0.241 0.000 1.395 268 H HN 0.834 nan 8.280 nan 0.000 0.530 269 E N 0.196 120.510 120.200 0.191 0.000 2.007 269 E HA -0.097 4.256 4.350 0.005 0.000 0.194 269 E C -0.038 176.573 176.600 0.017 0.000 0.999 269 E CA 1.278 57.732 56.400 0.090 0.000 0.811 269 E CB 0.118 29.859 29.700 0.070 0.000 0.762 269 E HN 0.416 nan 8.360 nan 0.000 0.450 270 D N 0.964 121.363 120.400 -0.003 0.000 2.557 270 D HA 0.068 4.711 4.640 0.005 0.000 0.236 270 D C -1.917 174.320 176.300 -0.105 0.000 1.154 270 D CA -1.463 52.509 54.000 -0.047 0.000 0.985 270 D CB 0.770 41.552 40.800 -0.030 0.000 1.010 270 D HN 0.124 nan 8.370 nan 0.000 0.516 271 P HA -0.061 nan 4.420 nan 0.000 0.249 271 P C -0.203 176.965 177.300 -0.220 0.000 1.241 271 P CA 0.101 62.979 63.100 -0.370 0.000 0.781 271 P CB 0.421 31.652 31.700 -0.782 0.000 1.088 272 Q N 0.226 119.948 119.800 -0.131 0.000 2.296 272 Q HA 0.408 4.751 4.340 0.005 0.000 0.262 272 Q C -0.481 175.472 176.000 -0.077 0.000 0.981 272 Q CA -0.134 55.621 55.803 -0.081 0.000 0.905 272 Q CB 1.353 30.056 28.738 -0.058 0.000 1.186 272 Q HN -0.080 nan 8.270 nan 0.000 0.399 273 V N 2.886 122.769 119.914 -0.052 0.000 2.686 273 V HA 0.363 4.486 4.120 0.005 0.000 0.306 273 V C -0.748 175.295 176.094 -0.084 0.000 1.065 273 V CA -0.809 61.420 62.300 -0.118 0.000 0.894 273 V CB 2.156 33.897 31.823 -0.136 0.000 1.004 273 V HN 0.661 nan 8.190 nan 0.000 0.424 274 K N 4.170 124.459 120.400 -0.185 0.000 2.323 274 K HA 0.680 5.003 4.320 0.005 0.000 0.259 274 K C -1.791 174.691 176.600 -0.197 0.000 0.947 274 K CA -0.418 55.828 56.287 -0.068 0.000 0.819 274 K CB 1.234 33.709 32.500 -0.041 0.000 1.109 274 K HN 0.420 nan 8.250 nan 0.000 0.429 275 F N 2.161 122.118 119.950 0.012 0.000 2.443 275 F HA 0.437 4.967 4.527 0.005 0.000 0.335 275 F C 0.348 176.131 175.800 -0.027 0.000 1.104 275 F CA -0.751 57.227 58.000 -0.037 0.000 1.013 275 F CB 1.638 40.674 39.000 0.060 0.000 1.136 275 F HN 0.414 nan 8.300 nan 0.000 0.470 276 N N 2.226 120.948 118.700 0.037 0.000 2.295 276 N HA 0.270 5.013 4.740 0.005 0.000 0.293 276 N C -1.842 173.610 175.510 -0.096 0.000 1.040 276 N CA -0.509 52.559 53.050 0.030 0.000 0.840 276 N CB 2.065 40.622 38.487 0.117 0.000 1.468 276 N HN 0.541 nan 8.380 nan 0.000 0.478 277 W N 1.829 123.057 121.300 -0.121 0.000 2.632 277 W HA 0.480 5.143 4.660 0.005 0.000 0.328 277 W C -0.693 175.616 176.519 -0.350 0.000 1.044 277 W CA -0.453 56.873 57.345 -0.032 0.000 1.225 277 W CB 0.960 30.450 29.460 0.049 0.000 1.396 277 W HN 0.356 nan 8.180 nan 0.000 0.499 278 Y N 1.274 121.757 120.300 0.306 0.000 2.442 278 Y HA 0.605 5.158 4.550 0.005 0.000 0.344 278 Y C -0.436 175.537 175.900 0.121 0.000 0.976 278 Y CA -1.694 56.507 58.100 0.168 0.000 1.040 278 Y CB 1.574 40.080 38.460 0.076 0.000 1.228 278 Y HN -0.002 nan 8.280 nan 0.000 0.451 279 V N 3.250 123.248 119.914 0.139 0.000 2.305 279 V HA 0.282 4.405 4.120 0.005 0.000 0.275 279 V C -0.760 175.296 176.094 -0.064 0.000 1.020 279 V CA -0.894 61.339 62.300 -0.111 0.000 0.811 279 V CB 0.743 32.504 31.823 -0.103 0.000 1.031 279 V HN 0.920 nan 8.190 nan 0.000 0.439 280 D N 4.090 124.442 120.400 -0.080 0.000 2.835 280 D HA -0.163 4.480 4.640 0.005 0.000 0.230 280 D C 1.338 177.656 176.300 0.032 0.000 1.130 280 D CA 1.857 55.834 54.000 -0.038 0.000 0.738 280 D CB -1.187 39.583 40.800 -0.051 0.000 1.090 280 D HN 1.286 nan 8.370 nan 0.000 0.433 281 G N -1.868 106.989 108.800 0.095 0.000 2.179 281 G HA2 -0.218 3.746 3.960 0.005 0.000 0.260 281 G HA3 -0.218 3.746 3.960 0.005 0.000 0.260 281 G C 0.362 175.428 174.900 0.277 0.000 0.977 281 G CA 0.836 46.022 45.100 0.143 0.000 0.641 281 G HN 1.226 nan 8.290 nan 0.000 0.533 282 V N -1.300 118.746 119.914 0.220 0.000 2.667 282 V HA 0.841 4.964 4.120 0.005 0.000 0.308 282 V C 0.509 176.666 176.094 0.106 0.000 1.048 282 V CA 0.892 63.296 62.300 0.173 0.000 0.928 282 V CB 1.551 33.430 31.823 0.093 0.000 1.004 282 V HN 0.767 nan 8.190 nan 0.000 0.444 283 Q N 2.529 122.357 119.800 0.047 0.000 2.389 283 Q HA -0.138 4.205 4.340 0.005 0.000 0.242 283 Q C 0.536 176.352 176.000 -0.306 0.000 0.692 283 Q CA 0.699 56.469 55.803 -0.054 0.000 1.307 283 Q CB -1.609 27.104 28.738 -0.042 0.000 1.050 283 Q HN 1.041 nan 8.270 nan 0.000 0.890 284 V N 0.204 119.910 119.914 -0.346 0.000 2.794 284 V HA -0.212 3.911 4.120 0.005 0.000 0.260 284 V C 0.901 176.789 176.094 -0.342 0.000 1.103 284 V CA 2.436 64.445 62.300 -0.486 0.000 1.125 284 V CB -0.258 31.480 31.823 -0.142 0.000 0.702 284 V HN 0.467 nan 8.190 nan 0.000 0.494 285 H N 1.106 120.118 119.070 -0.098 0.000 2.713 285 H HA 0.381 4.940 4.556 0.005 0.000 0.294 285 H C 0.661 175.977 175.328 -0.019 0.000 1.366 285 H CA 0.082 56.110 56.048 -0.033 0.000 1.139 285 H CB -0.642 29.112 29.762 -0.013 0.000 1.487 285 H HN 0.594 nan 8.280 nan 0.000 0.504 286 N N 0.148 118.881 118.700 0.056 0.000 1.755 286 N HA -0.111 4.632 4.740 0.005 0.000 0.158 286 N C -0.054 175.493 175.510 0.062 0.000 0.881 286 N CA 1.383 54.483 53.050 0.083 0.000 0.957 286 N CB -1.042 37.490 38.487 0.076 0.000 1.145 286 N HN 0.617 nan 8.380 nan 0.000 0.582 287 A N -1.720 121.116 122.820 0.026 0.000 2.388 287 A HA 0.422 4.745 4.320 0.005 0.000 0.275 287 A C 0.305 177.850 177.584 -0.064 0.000 1.011 287 A CA 0.583 52.611 52.037 -0.016 0.000 0.532 287 A CB -0.947 18.039 19.000 -0.023 0.000 1.606 287 A HN 0.520 nan 8.150 nan 0.000 0.736 288 K N 0.360 120.698 120.400 -0.103 0.000 2.015 288 K HA 0.086 4.409 4.320 0.005 0.000 0.220 288 K C 0.870 177.371 176.600 -0.164 0.000 1.055 288 K CA 1.899 58.110 56.287 -0.126 0.000 0.951 288 K CB -0.876 31.532 32.500 -0.154 0.000 0.725 288 K HN 1.447 nan 8.250 nan 0.000 0.449 289 T N 0.403 114.778 114.554 -0.299 0.000 0.541 289 T HA -0.230 4.123 4.350 0.005 0.000 0.774 289 T C -0.285 174.301 174.700 -0.191 0.000 0.992 289 T CA 1.395 63.307 62.100 -0.313 0.000 4.077 289 T CB -0.182 68.620 68.868 -0.110 0.000 2.303 289 T HN 0.493 nan 8.240 nan 0.000 0.398 290 K N 2.083 122.381 120.400 -0.171 0.000 2.301 290 K HA 0.320 4.643 4.320 0.005 0.000 0.365 290 K C -3.299 173.214 176.600 -0.144 0.000 1.459 290 K CA -0.969 55.243 56.287 -0.126 0.000 1.166 290 K CB 1.155 33.583 32.500 -0.120 0.000 1.406 290 K HN 0.260 nan 8.250 nan 0.000 0.475 291 P HA 0.520 nan 4.420 nan 0.000 0.286 291 P C -0.461 176.814 177.300 -0.041 0.000 1.292 291 P CA -0.727 62.279 63.100 -0.158 0.000 0.842 291 P CB 1.145 32.744 31.700 -0.168 0.000 1.207 292 R N -0.203 120.302 120.500 0.009 0.000 3.350 292 R HA 0.335 4.678 4.340 0.005 0.000 0.148 292 R C -0.502 175.847 176.300 0.083 0.000 0.732 292 R CA 0.166 56.291 56.100 0.042 0.000 1.152 292 R CB -0.552 29.769 30.300 0.036 0.000 1.613 292 R HN 0.502 nan 8.270 nan 0.000 0.529 293 E N 1.020 121.297 120.200 0.127 0.000 7.576 293 E HA -0.095 4.258 4.350 0.005 0.000 0.451 293 E C -1.590 175.118 176.600 0.180 0.000 0.533 293 E CA 0.379 56.882 56.400 0.170 0.000 1.249 293 E CB -0.508 29.273 29.700 0.135 0.000 0.953 293 E HN 0.371 nan 8.360 nan 0.000 0.262 294 Q N 1.215 121.167 119.800 0.253 0.000 2.782 294 Q HA 0.515 4.858 4.340 0.005 0.000 0.308 294 Q C -1.370 174.685 176.000 0.090 0.000 0.883 294 Q CA -0.943 54.962 55.803 0.170 0.000 0.755 294 Q CB 1.866 30.731 28.738 0.213 0.000 1.454 294 Q HN 0.632 nan 8.270 nan 0.000 0.452 295 Q N 0.253 119.946 119.800 -0.179 0.000 2.359 295 Q HA 0.545 4.888 4.340 0.005 0.000 0.274 295 Q C -1.690 174.070 176.000 -0.400 0.000 1.074 295 Q CA -0.147 55.395 55.803 -0.435 0.000 0.810 295 Q CB 1.498 29.939 28.738 -0.496 0.000 1.342 295 Q HN 0.646 nan 8.270 nan 0.000 0.427 296 Y N 0.631 120.801 120.300 -0.217 0.000 3.345 296 Y HA 0.203 4.756 4.550 0.005 0.000 0.279 296 Y C 1.525 177.411 175.900 -0.023 0.000 1.980 296 Y CA 0.056 58.107 58.100 -0.081 0.000 0.912 296 Y CB -0.222 38.212 38.460 -0.044 0.000 1.460 296 Y HN 0.831 nan 8.280 nan 0.000 0.605 297 N N 1.252 120.088 118.700 0.228 0.000 2.064 297 N HA -0.239 4.504 4.740 0.005 0.000 0.200 297 N C 0.510 176.088 175.510 0.113 0.000 1.028 297 N CA 2.503 55.631 53.050 0.130 0.000 0.880 297 N CB -0.789 37.765 38.487 0.112 0.000 1.062 297 N HN 0.443 nan 8.380 nan 0.000 0.454 298 S N -4.432 111.373 115.700 0.175 0.000 2.762 298 S HA 0.242 4.715 4.470 0.005 0.000 0.217 298 S C -0.269 174.567 174.600 0.393 0.000 0.752 298 S CA -0.168 58.158 58.200 0.211 0.000 1.029 298 S CB -1.006 62.226 63.200 0.052 0.000 1.502 298 S HN 0.815 nan 8.310 nan 0.000 0.510 299 T N -1.765 112.972 114.554 0.304 0.000 2.671 299 T HA 0.754 5.107 4.350 0.005 0.000 0.300 299 T C -1.481 173.167 174.700 -0.087 0.000 1.238 299 T CA -0.729 61.471 62.100 0.167 0.000 1.020 299 T CB 0.962 69.918 68.868 0.147 0.000 1.503 299 T HN 0.171 nan 8.240 nan 0.000 0.497 300 Y N -0.343 119.959 120.300 0.004 0.000 2.549 300 Y HA 0.777 5.330 4.550 0.005 0.000 0.339 300 Y C 0.422 176.374 175.900 0.088 0.000 1.053 300 Y CA -1.010 57.111 58.100 0.034 0.000 1.105 300 Y CB 2.198 40.639 38.460 -0.031 0.000 1.258 300 Y HN 0.761 nan 8.280 nan 0.000 0.478 301 R N 1.540 122.221 120.500 0.302 0.000 2.532 301 R HA 0.759 5.102 4.340 0.005 0.000 0.297 301 R C -2.425 174.034 176.300 0.265 0.000 0.984 301 R CA -0.573 55.648 56.100 0.201 0.000 0.884 301 R CB 1.241 31.571 30.300 0.050 0.000 1.182 301 R HN 0.517 nan 8.270 nan 0.000 0.442 302 V N 4.680 124.751 119.914 0.262 0.000 2.531 302 V HA 0.482 4.605 4.120 0.005 0.000 0.301 302 V C -0.541 175.767 176.094 0.356 0.000 1.034 302 V CA -0.870 61.624 62.300 0.324 0.000 0.865 302 V CB 1.793 33.867 31.823 0.418 0.000 0.995 302 V HN 0.488 nan 8.190 nan 0.000 0.424 303 V N 3.044 123.091 119.914 0.222 0.000 2.495 303 V HA 0.657 4.780 4.120 0.005 0.000 0.298 303 V C 0.060 176.114 176.094 -0.068 0.000 1.031 303 V CA -0.247 62.140 62.300 0.145 0.000 0.871 303 V CB 1.921 33.811 31.823 0.111 0.000 0.988 303 V HN 0.892 nan 8.190 nan 0.000 0.432 304 S N 3.441 119.069 115.700 -0.120 0.000 2.500 304 S HA 0.798 5.271 4.470 0.005 0.000 0.301 304 S C -1.033 173.601 174.600 0.057 0.000 1.092 304 S CA -0.450 57.593 58.200 -0.263 0.000 1.030 304 S CB 1.672 64.433 63.200 -0.731 0.000 1.031 304 S HN 0.481 nan 8.310 nan 0.000 0.483 305 V N 5.254 125.107 119.914 -0.102 0.000 2.487 305 V HA 0.563 4.686 4.120 0.005 0.000 0.298 305 V C -0.803 175.030 176.094 -0.434 0.000 1.028 305 V CA -0.730 61.465 62.300 -0.176 0.000 0.860 305 V CB 1.440 33.186 31.823 -0.128 0.000 0.991 305 V HN 0.794 nan 8.190 nan 0.000 0.427 306 L N 4.869 125.720 121.223 -0.620 0.000 2.298 306 L HA 0.613 4.956 4.340 0.005 0.000 0.284 306 L C 0.363 176.990 176.870 -0.404 0.000 1.013 306 L CA 0.495 54.899 54.840 -0.726 0.000 0.824 306 L CB 1.811 43.169 42.059 -1.168 0.000 1.221 306 L HN 0.693 nan 8.230 nan 0.000 0.418 307 T N 4.675 119.054 114.554 -0.293 0.000 2.884 307 T HA 0.477 4.830 4.350 0.005 0.000 0.298 307 T C -0.067 174.526 174.700 -0.179 0.000 0.998 307 T CA -0.063 61.907 62.100 -0.216 0.000 1.124 307 T CB 0.935 69.713 68.868 -0.150 0.000 0.931 307 T HN 0.552 nan 8.240 nan 0.000 0.531 308 V N 1.938 121.731 119.914 -0.201 0.000 2.994 308 V HA 0.748 4.871 4.120 0.005 0.000 0.318 308 V C -0.859 175.200 176.094 -0.059 0.000 1.085 308 V CA -1.260 60.980 62.300 -0.100 0.000 0.998 308 V CB 1.427 33.122 31.823 -0.213 0.000 1.063 308 V HN 0.516 nan 8.190 nan 0.000 0.447 309 L N 2.913 124.189 121.223 0.088 0.000 2.260 309 L HA 0.500 4.843 4.340 0.005 0.000 0.289 309 L C 1.223 178.204 176.870 0.186 0.000 1.057 309 L CA 0.268 55.196 54.840 0.147 0.000 0.811 309 L CB 0.159 42.320 42.059 0.171 0.000 1.184 309 L HN 0.860 nan 8.230 nan 0.000 0.429 310 H N 0.770 119.898 119.070 0.097 0.000 2.337 310 H HA -0.238 4.321 4.556 0.005 0.000 0.288 310 H C 1.408 176.844 175.328 0.181 0.000 1.117 310 H CA 2.152 58.275 56.048 0.125 0.000 1.205 310 H CB 0.052 29.870 29.762 0.094 0.000 1.353 310 H HN 0.551 nan 8.280 nan 0.000 0.480 311 Q N 0.006 119.976 119.800 0.285 0.000 2.230 311 Q HA -0.046 4.297 4.340 0.005 0.000 0.202 311 Q C 1.798 177.911 176.000 0.187 0.000 0.963 311 Q CA 0.552 56.476 55.803 0.202 0.000 0.866 311 Q CB -0.070 28.753 28.738 0.143 0.000 0.931 311 Q HN 0.536 nan 8.270 nan 0.000 0.452 312 N N 0.100 118.933 118.700 0.222 0.000 2.142 312 N HA -0.153 4.590 4.740 0.005 0.000 0.186 312 N C 1.289 176.970 175.510 0.284 0.000 1.023 312 N CA 0.776 53.961 53.050 0.226 0.000 0.852 312 N CB -0.370 38.288 38.487 0.284 0.000 0.998 312 N HN 0.406 nan 8.380 nan 0.000 0.424 313 W N 1.771 123.172 121.300 0.169 0.000 2.379 313 W HA -0.033 4.630 4.660 0.005 0.000 0.307 313 W C 1.469 178.040 176.519 0.087 0.000 1.200 313 W CA 0.732 58.163 57.345 0.143 0.000 1.297 313 W CB -0.365 29.106 29.460 0.018 0.000 1.140 313 W HN 0.019 nan 8.180 nan 0.000 0.507 314 L N 0.531 121.877 121.223 0.205 0.000 2.265 314 L HA -0.176 4.167 4.340 0.005 0.000 0.215 314 L C 1.149 178.017 176.870 -0.003 0.000 1.117 314 L CA 1.156 56.041 54.840 0.074 0.000 0.782 314 L CB -0.775 41.361 42.059 0.130 0.000 0.914 314 L HN -0.200 nan 8.230 nan 0.000 0.441 315 D N 0.197 120.608 120.400 0.018 0.000 2.370 315 D HA 0.105 4.748 4.640 0.005 0.000 0.230 315 D C 1.508 177.777 176.300 -0.052 0.000 1.143 315 D CA 0.754 54.754 54.000 -0.000 0.000 0.834 315 D CB 0.396 41.215 40.800 0.031 0.000 0.944 315 D HN 0.339 nan 8.370 nan 0.000 0.504 316 G N 1.570 110.287 108.800 -0.139 0.000 2.166 316 G HA2 -0.355 3.608 3.960 0.005 0.000 0.260 316 G HA3 -0.355 3.608 3.960 0.005 0.000 0.260 316 G C 0.486 175.288 174.900 -0.162 0.000 0.986 316 G CA 0.176 45.160 45.100 -0.195 0.000 0.683 316 G HN 0.315 nan 8.290 nan 0.000 0.527 317 K N 0.610 120.948 120.400 -0.105 0.000 2.469 317 K HA 0.221 4.544 4.320 0.005 0.000 0.274 317 K C 0.460 176.946 176.600 -0.189 0.000 0.983 317 K CA 0.508 56.714 56.287 -0.135 0.000 0.974 317 K CB 0.481 32.898 32.500 -0.137 0.000 0.913 317 K HN 0.509 nan 8.250 nan 0.000 0.493 318 E N 1.747 121.805 120.200 -0.237 0.000 2.191 318 E HA 0.197 4.550 4.350 0.005 0.000 0.278 318 E C -1.194 175.245 176.600 -0.268 0.000 0.972 318 E CA -0.600 55.721 56.400 -0.133 0.000 0.804 318 E CB 0.957 30.626 29.700 -0.053 0.000 1.110 318 E HN 0.306 nan 8.360 nan 0.000 0.394 319 Y N 1.524 121.934 120.300 0.183 0.000 2.328 319 Y HA 0.291 4.844 4.550 0.005 0.000 0.337 319 Y C 0.224 176.278 175.900 0.256 0.000 0.966 319 Y CA -0.699 57.574 58.100 0.287 0.000 1.136 319 Y CB 1.376 40.067 38.460 0.386 0.000 1.170 319 Y HN 0.244 nan 8.280 nan 0.000 0.470 320 K N 3.018 123.636 120.400 0.363 0.000 2.244 320 K HA 0.640 4.963 4.320 0.005 0.000 0.260 320 K C -1.370 175.294 176.600 0.107 0.000 0.951 320 K CA -0.592 55.816 56.287 0.201 0.000 0.826 320 K CB 1.246 33.801 32.500 0.092 0.000 1.108 320 K HN 0.829 nan 8.250 nan 0.000 0.433 321 c N 4.869 123.373 118.600 -0.159 0.000 2.322 321 c HA 0.497 5.070 4.570 0.005 0.000 0.324 321 c C -0.833 173.081 174.090 -0.293 0.000 1.284 321 c CA -0.670 55.320 56.329 -0.566 0.000 1.606 321 c CB 0.058 42.188 42.510 -0.632 0.000 2.251 321 c HN 0.949 nan 8.230 nan 0.000 0.502 322 K N 5.246 125.496 120.400 -0.250 0.000 2.339 322 K HA 0.664 4.987 4.320 0.005 0.000 0.264 322 K C -1.435 175.025 176.600 -0.234 0.000 0.986 322 K CA -0.422 55.772 56.287 -0.155 0.000 0.866 322 K CB 1.363 33.870 32.500 0.012 0.000 1.103 322 K HN 0.627 nan 8.250 nan 0.000 0.441 323 V N 3.575 123.326 119.914 -0.271 0.000 2.334 323 V HA 0.265 4.388 4.120 0.005 0.000 0.281 323 V C -0.665 175.266 176.094 -0.272 0.000 1.016 323 V CA -0.598 61.471 62.300 -0.385 0.000 0.832 323 V CB 1.479 33.064 31.823 -0.397 0.000 0.999 323 V HN 0.769 nan 8.190 nan 0.000 0.439 324 S N 4.680 120.224 115.700 -0.259 0.000 2.449 324 S HA 0.575 5.048 4.470 0.005 0.000 0.310 324 S C -0.399 174.104 174.600 -0.161 0.000 1.096 324 S CA -0.663 57.436 58.200 -0.168 0.000 1.095 324 S CB 1.240 64.371 63.200 -0.116 0.000 1.007 324 S HN 0.832 nan 8.310 nan 0.000 0.474 325 N N 1.081 119.707 118.700 -0.124 0.000 2.260 325 N HA 0.302 5.045 4.740 0.005 0.000 0.293 325 N C 0.439 175.907 175.510 -0.071 0.000 1.058 325 N CA -0.657 52.333 53.050 -0.101 0.000 0.824 325 N CB 1.021 39.448 38.487 -0.100 0.000 1.551 325 N HN 0.323 nan 8.380 nan 0.000 0.475 326 K N 1.356 121.722 120.400 -0.057 0.000 2.211 326 K HA -0.057 4.266 4.320 0.005 0.000 0.204 326 K C 0.671 177.250 176.600 -0.035 0.000 1.047 326 K CA 1.327 57.589 56.287 -0.042 0.000 0.935 326 K CB -0.006 32.473 32.500 -0.035 0.000 0.728 326 K HN 0.561 nan 8.250 nan 0.000 0.452 327 A N 1.049 123.848 122.820 -0.035 0.000 2.412 327 A HA 0.142 4.465 4.320 0.005 0.000 0.253 327 A C -0.186 177.380 177.584 -0.031 0.000 1.334 327 A CA -0.104 51.918 52.037 -0.025 0.000 0.929 327 A CB -0.081 18.911 19.000 -0.013 0.000 0.983 327 A HN 0.101 nan 8.150 nan 0.000 0.508 328 L N -0.908 120.290 121.223 -0.042 0.000 2.385 328 L HA 0.576 4.919 4.340 0.005 0.000 0.273 328 L C -1.946 174.896 176.870 -0.046 0.000 0.990 328 L CA -1.716 53.094 54.840 -0.049 0.000 0.821 328 L CB 1.709 43.727 42.059 -0.068 0.000 1.279 328 L HN -0.001 nan 8.230 nan 0.000 0.412 329 P HA 0.021 nan 4.420 nan 0.000 0.216 329 P C -0.735 176.539 177.300 -0.044 0.000 1.153 329 P CA 1.420 64.496 63.100 -0.039 0.000 0.858 329 P CB 0.254 31.932 31.700 -0.037 0.000 0.789 330 A N -2.571 120.216 122.820 -0.054 0.000 2.594 330 A HA 0.632 4.955 4.320 0.005 0.000 0.291 330 A C -2.956 174.582 177.584 -0.076 0.000 1.105 330 A CA -1.530 50.471 52.037 -0.061 0.000 0.694 330 A CB 0.443 19.408 19.000 -0.059 0.000 1.291 330 A HN -0.214 nan 8.150 nan 0.000 0.410 331 P HA 0.463 nan 4.420 nan 0.000 0.274 331 P C -0.907 176.323 177.300 -0.116 0.000 1.231 331 P CA 0.055 63.092 63.100 -0.105 0.000 0.790 331 P CB 0.474 32.114 31.700 -0.100 0.000 0.951 332 I N 2.172 122.659 120.570 -0.138 0.000 2.354 332 I HA 0.244 4.417 4.170 0.005 0.000 0.292 332 I C 0.528 176.549 176.117 -0.158 0.000 0.989 332 I CA -0.307 60.906 61.300 -0.145 0.000 1.188 332 I CB 1.050 38.956 38.000 -0.157 0.000 1.342 332 I HN 0.233 nan 8.210 nan 0.000 0.457 333 E N 6.401 126.513 120.200 -0.147 0.000 2.199 333 E HA 0.495 4.848 4.350 0.005 0.000 0.269 333 E C -1.085 175.435 176.600 -0.132 0.000 0.899 333 E CA -1.079 55.231 56.400 -0.150 0.000 0.772 333 E CB 2.263 31.869 29.700 -0.157 0.000 1.155 333 E HN 0.254 nan 8.360 nan 0.000 0.408 334 K N 1.382 121.710 120.400 -0.121 0.000 2.375 334 K HA 0.531 4.854 4.320 0.005 0.000 0.249 334 K C -0.632 175.949 176.600 -0.033 0.000 0.942 334 K CA -0.682 55.553 56.287 -0.088 0.000 0.806 334 K CB 2.137 34.576 32.500 -0.102 0.000 1.227 334 K HN 0.729 nan 8.250 nan 0.000 0.430 335 T N -1.011 113.546 114.554 0.005 0.000 2.933 335 T HA 0.750 5.103 4.350 0.005 0.000 0.305 335 T C -0.397 174.368 174.700 0.109 0.000 1.092 335 T CA -0.759 61.383 62.100 0.069 0.000 1.008 335 T CB 1.167 70.054 68.868 0.032 0.000 1.102 335 T HN 0.558 nan 8.240 nan 0.000 0.469 336 I N 1.649 122.343 120.570 0.206 0.000 2.994 336 I HA 0.783 4.956 4.170 0.005 0.000 0.306 336 I C -1.045 175.238 176.117 0.277 0.000 1.195 336 I CA -0.391 61.045 61.300 0.227 0.000 1.001 336 I CB 2.172 40.330 38.000 0.263 0.000 1.244 336 I HN 1.260 nan 8.210 nan 0.000 0.437 337 S N 3.334 119.108 115.700 0.124 0.000 2.669 337 S HA 0.378 4.851 4.470 0.005 0.000 0.266 337 S C -1.478 172.848 174.600 -0.456 0.000 1.149 337 S CA -1.092 56.925 58.200 -0.305 0.000 0.842 337 S CB 1.158 64.231 63.200 -0.212 0.000 1.160 337 S HN 0.777 nan 8.310 nan 0.000 0.487 338 K N 0.555 120.432 120.400 -0.871 0.000 2.202 338 K HA 0.711 5.034 4.320 0.005 0.000 0.264 338 K C 0.408 176.905 176.600 -0.173 0.000 1.010 338 K CA -0.240 55.806 56.287 -0.401 0.000 0.940 338 K CB 0.482 32.697 32.500 -0.475 0.000 0.983 338 K HN 0.986 nan 8.250 nan 0.000 0.475 339 A N 2.881 125.668 122.820 -0.055 0.000 2.561 339 A HA 0.050 4.373 4.320 0.005 0.000 0.234 339 A C -0.248 177.397 177.584 0.101 0.000 1.055 339 A CA -0.206 51.851 52.037 0.034 0.000 0.756 339 A CB 0.022 19.047 19.000 0.043 0.000 0.986 339 A HN 0.670 nan 8.150 nan 0.000 0.505 340 K N 1.000 121.477 120.400 0.127 0.000 2.270 340 K HA 0.579 4.902 4.320 0.005 0.000 0.276 340 K C 0.313 177.048 176.600 0.225 0.000 1.023 340 K CA 0.667 57.026 56.287 0.121 0.000 0.955 340 K CB 0.576 33.113 32.500 0.062 0.000 0.975 340 K HN 1.522 nan 8.250 nan 0.000 0.471 341 G N 1.419 110.324 108.800 0.174 0.000 2.329 341 G HA2 -0.018 3.945 3.960 0.005 0.000 0.308 341 G HA3 -0.018 3.945 3.960 0.005 0.000 0.308 341 G C -1.575 173.392 174.900 0.112 0.000 1.587 341 G CA -0.977 44.158 45.100 0.059 0.000 0.978 341 G HN 0.273 nan 8.290 nan 0.000 0.685 342 Q N 0.202 119.994 119.800 -0.013 0.000 2.304 342 Q HA 0.356 4.699 4.340 0.005 0.000 0.260 342 Q C -2.265 173.835 176.000 0.167 0.000 0.965 342 Q CA -1.540 54.299 55.803 0.060 0.000 0.898 342 Q CB 0.883 29.628 28.738 0.011 0.000 1.196 342 Q HN 0.294 nan 8.270 nan 0.000 0.402 343 P HA 0.089 nan 4.420 nan 0.000 0.271 343 P C -0.501 176.962 177.300 0.272 0.000 1.233 343 P CA 0.282 63.569 63.100 0.312 0.000 0.764 343 P CB 0.544 32.372 31.700 0.213 0.000 0.825 344 R N 2.500 123.204 120.500 0.339 0.000 2.460 344 R HA 0.289 4.632 4.340 0.005 0.000 0.303 344 R C 0.189 176.614 176.300 0.208 0.000 0.968 344 R CA -0.856 55.379 56.100 0.224 0.000 0.889 344 R CB 1.568 31.979 30.300 0.185 0.000 1.123 344 R HN 0.485 nan 8.270 nan 0.000 0.455 345 E N 4.735 125.019 120.200 0.141 0.000 2.376 345 E HA 0.086 4.439 4.350 0.005 0.000 0.266 345 E C -1.954 174.666 176.600 0.033 0.000 1.009 345 E CA -1.627 54.830 56.400 0.096 0.000 0.902 345 E CB 0.730 30.479 29.700 0.082 0.000 0.972 345 E HN 0.225 nan 8.360 nan 0.000 0.439 346 P HA 0.051 nan 4.420 nan 0.000 0.280 346 P C -1.349 175.895 177.300 -0.092 0.000 1.244 346 P CA -0.101 62.979 63.100 -0.033 0.000 0.784 346 P CB 0.808 32.363 31.700 -0.240 0.000 0.913 347 Q N 1.305 121.037 119.800 -0.114 0.000 2.303 347 Q HA 0.422 4.765 4.340 0.005 0.000 0.257 347 Q C -0.576 175.121 176.000 -0.505 0.000 0.941 347 Q CA -0.798 54.805 55.803 -0.332 0.000 0.931 347 Q CB 1.455 29.987 28.738 -0.343 0.000 1.215 347 Q HN 0.243 nan 8.270 nan 0.000 0.437 348 V N 4.142 123.731 119.914 -0.541 0.000 2.357 348 V HA 0.359 4.482 4.120 0.005 0.000 0.284 348 V C -1.052 174.774 176.094 -0.448 0.000 1.018 348 V CA -0.726 61.314 62.300 -0.433 0.000 0.841 348 V CB 0.016 31.663 31.823 -0.294 0.000 0.991 348 V HN 0.599 nan 8.190 nan 0.000 0.437 349 Y N 1.813 122.091 120.300 -0.037 0.000 2.446 349 Y HA 0.653 5.206 4.550 0.006 0.000 0.345 349 Y C 0.758 176.674 175.900 0.027 0.000 0.984 349 Y CA -1.166 56.932 58.100 -0.002 0.000 1.058 349 Y CB 2.021 40.485 38.460 0.007 0.000 1.220 349 Y HN 0.662 nan 8.280 nan 0.000 0.455 350 T N 1.287 115.979 114.554 0.232 0.000 2.867 350 T HA 0.792 5.145 4.350 0.005 0.000 0.282 350 T C -0.734 174.088 174.700 0.204 0.000 1.000 350 T CA -0.801 61.428 62.100 0.215 0.000 1.042 350 T CB 0.842 69.842 68.868 0.220 0.000 0.973 350 T HN 0.496 nan 8.240 nan 0.000 0.465 351 L N 4.048 125.386 121.223 0.193 0.000 2.406 351 L HA 0.454 4.797 4.340 0.005 0.000 0.270 351 L C -2.290 174.610 176.870 0.049 0.000 0.982 351 L CA -2.375 52.542 54.840 0.130 0.000 0.843 351 L CB 2.451 44.595 42.059 0.141 0.000 1.225 351 L HN 0.490 nan 8.230 nan 0.000 0.412 352 P HA 0.220 nan 4.420 nan 0.000 0.274 352 P C -2.590 174.602 177.300 -0.181 0.000 1.246 352 P CA -1.237 61.806 63.100 -0.096 0.000 0.795 352 P CB -0.068 31.739 31.700 0.179 0.000 1.006 353 P HA 0.000 nan 4.420 nan 0.000 0.270 353 P C 0.112 177.339 177.300 -0.122 0.000 1.223 353 P CA 0.066 62.996 63.100 -0.284 0.000 0.785 353 P CB 0.331 31.766 31.700 -0.442 0.000 0.923 354 S N 0.662 116.306 115.700 -0.093 0.000 2.565 354 S HA 0.098 4.571 4.470 0.005 0.000 0.276 354 S C 1.545 176.129 174.600 -0.027 0.000 1.326 354 S CA -0.441 57.733 58.200 -0.044 0.000 1.045 354 S CB 0.081 63.254 63.200 -0.044 0.000 0.918 354 S HN 0.305 nan 8.310 nan 0.000 0.505 355 R N 2.324 122.824 120.500 0.001 0.000 2.133 355 R HA -0.134 4.209 4.340 0.005 0.000 0.247 355 R C 1.567 177.869 176.300 0.004 0.000 1.151 355 R CA 2.166 58.276 56.100 0.016 0.000 0.971 355 R CB -0.207 30.107 30.300 0.022 0.000 0.866 355 R HN 0.762 nan 8.270 nan 0.000 0.447 356 E N -0.221 119.974 120.200 -0.008 0.000 2.516 356 E HA -0.146 4.207 4.350 0.005 0.000 0.199 356 E C 1.294 177.881 176.600 -0.022 0.000 1.069 356 E CA 0.395 56.788 56.400 -0.012 0.000 0.876 356 E CB 0.171 29.863 29.700 -0.014 0.000 0.843 356 E HN 0.450 nan 8.360 nan 0.000 0.530 357 E N 0.492 120.672 120.200 -0.033 0.000 2.372 357 E HA 0.073 4.426 4.350 0.005 0.000 0.201 357 E C 1.429 178.003 176.600 -0.043 0.000 0.938 357 E CA -0.113 56.257 56.400 -0.050 0.000 0.944 357 E CB 0.303 29.953 29.700 -0.083 0.000 0.937 357 E HN 0.153 nan 8.360 nan 0.000 0.495 358 M N 0.991 120.576 119.600 -0.026 0.000 2.793 358 M HA -0.028 4.455 4.480 0.005 0.000 0.215 358 M C 1.240 177.551 176.300 0.018 0.000 1.087 358 M CA 0.709 56.012 55.300 0.006 0.000 1.033 358 M CB 0.046 32.678 32.600 0.054 0.000 1.760 358 M HN -0.061 nan 8.290 nan 0.000 0.514 359 T N -0.700 113.855 114.554 0.002 0.000 3.129 359 T HA 0.151 4.504 4.350 0.005 0.000 0.267 359 T C 0.376 175.075 174.700 -0.001 0.000 1.018 359 T CA -0.059 62.044 62.100 0.005 0.000 0.903 359 T CB 0.194 69.063 68.868 0.002 0.000 1.067 359 T HN 0.023 nan 8.240 nan 0.000 0.549 360 K N 0.961 121.356 120.400 -0.009 0.000 2.281 360 K HA 0.448 4.771 4.320 0.005 0.000 0.242 360 K C 0.661 177.255 176.600 -0.009 0.000 0.971 360 K CA -0.717 55.562 56.287 -0.014 0.000 0.834 360 K CB 1.143 33.626 32.500 -0.029 0.000 1.181 360 K HN 0.043 nan 8.250 nan 0.000 0.435 361 N N 0.440 119.135 118.700 -0.008 0.000 2.443 361 N HA -0.134 4.609 4.740 0.005 0.000 0.184 361 N C -0.382 175.123 175.510 -0.007 0.000 1.037 361 N CA 0.936 53.986 53.050 -0.001 0.000 0.896 361 N CB 0.314 38.800 38.487 -0.001 0.000 0.959 361 N HN 0.304 nan 8.380 nan 0.000 0.442 362 Q N 0.221 120.003 119.800 -0.030 0.000 2.359 362 Q HA 0.416 4.759 4.340 0.005 0.000 0.274 362 Q C -0.996 174.946 176.000 -0.097 0.000 1.074 362 Q CA -0.708 55.061 55.803 -0.056 0.000 0.810 362 Q CB 2.947 31.650 28.738 -0.059 0.000 1.342 362 Q HN -0.057 nan 8.270 nan 0.000 0.427 363 V N -1.674 118.147 119.914 -0.154 0.000 3.234 363 V HA 0.785 4.909 4.120 0.005 0.000 0.317 363 V C -0.396 175.518 176.094 -0.300 0.000 1.147 363 V CA -0.722 61.436 62.300 -0.236 0.000 1.037 363 V CB 2.078 33.694 31.823 -0.345 0.000 1.148 363 V HN 0.658 nan 8.190 nan 0.000 0.455 364 S N 1.637 117.134 115.700 -0.338 0.000 2.552 364 S HA 0.695 5.168 4.470 0.005 0.000 0.314 364 S C -0.619 173.726 174.600 -0.425 0.000 1.099 364 S CA -0.487 57.513 58.200 -0.332 0.000 1.070 364 S CB 0.775 63.847 63.200 -0.214 0.000 0.998 364 S HN 0.640 nan 8.310 nan 0.000 0.474 365 L N 3.331 124.248 121.223 -0.510 0.000 2.262 365 L HA 0.470 4.813 4.340 0.005 0.000 0.288 365 L C 0.193 176.924 176.870 -0.232 0.000 1.035 365 L CA -0.496 54.048 54.840 -0.493 0.000 0.820 365 L CB 0.954 42.587 42.059 -0.710 0.000 1.204 365 L HN 0.447 nan 8.230 nan 0.000 0.424 366 T N 1.568 116.128 114.554 0.010 0.000 2.907 366 T HA 0.288 4.641 4.350 0.005 0.000 0.284 366 T C -0.502 174.438 174.700 0.400 0.000 1.004 366 T CA -0.305 61.935 62.100 0.234 0.000 1.063 366 T CB 1.620 70.615 68.868 0.211 0.000 0.992 366 T HN 0.679 nan 8.240 nan 0.000 0.483 367 c N 5.548 124.418 118.600 0.451 0.000 2.356 367 c HA 0.706 5.279 4.570 0.005 0.000 0.324 367 c C -0.601 173.565 174.090 0.127 0.000 1.167 367 c CA -1.023 55.443 56.329 0.229 0.000 1.420 367 c CB -1.209 41.272 42.510 -0.048 0.000 2.036 367 c HN 0.853 nan 8.230 nan 0.000 0.435 368 L N 7.538 128.802 121.223 0.067 0.000 2.292 368 L HA 0.793 5.136 4.340 0.005 0.000 0.284 368 L C -0.700 176.109 176.870 -0.103 0.000 1.065 368 L CA 0.298 55.064 54.840 -0.124 0.000 0.806 368 L CB 1.505 43.530 42.059 -0.057 0.000 1.175 368 L HN 0.531 nan 8.230 nan 0.000 0.431 369 V N 5.789 125.654 119.914 -0.082 0.000 2.380 369 V HA 0.528 4.651 4.120 0.005 0.000 0.286 369 V C -0.292 175.953 176.094 0.251 0.000 1.015 369 V CA -0.686 61.619 62.300 0.008 0.000 0.834 369 V CB 1.004 32.799 31.823 -0.047 0.000 1.009 369 V HN 0.901 nan 8.190 nan 0.000 0.428 370 K N 2.037 122.539 120.400 0.169 0.000 2.378 370 K HA 0.858 5.181 4.320 0.005 0.000 0.244 370 K C 0.663 177.344 176.600 0.136 0.000 1.039 370 K CA -0.338 56.057 56.287 0.180 0.000 0.863 370 K CB 1.959 34.493 32.500 0.056 0.000 1.326 370 K HN 1.008 nan 8.250 nan 0.000 0.460 371 G N 0.744 109.557 108.800 0.022 0.000 2.283 371 G HA2 -0.275 3.688 3.960 0.005 0.000 0.280 371 G HA3 -0.275 3.688 3.960 0.005 0.000 0.280 371 G C -0.360 174.580 174.900 0.067 0.000 1.029 371 G CA 0.924 46.030 45.100 0.009 0.000 0.840 371 G HN 0.607 nan 8.290 nan 0.000 0.505 372 F N -1.965 118.014 119.950 0.049 0.000 2.450 372 F HA 0.895 5.425 4.527 0.004 0.000 0.328 372 F C -0.220 175.725 175.800 0.243 0.000 1.068 372 F CA -2.675 55.301 58.000 -0.040 0.000 1.007 372 F CB 1.317 40.077 39.000 -0.399 0.000 1.251 372 F HN 0.174 nan 8.300 nan 0.000 0.492 373 Y N 1.096 121.642 120.300 0.410 0.000 2.465 373 Y HA 0.421 4.974 4.550 0.005 0.000 0.323 373 Y C -3.017 173.184 175.900 0.501 0.000 1.191 373 Y CA -2.053 56.318 58.100 0.453 0.000 1.082 373 Y CB 2.056 40.675 38.460 0.265 0.000 1.334 373 Y HN 0.444 nan 8.280 nan 0.000 0.449 374 P HA 0.136 nan 4.420 nan 0.000 0.293 374 P C 0.349 177.593 177.300 -0.093 0.000 1.298 374 P CA 0.463 63.153 63.100 -0.683 0.000 0.757 374 P CB 0.698 32.120 31.700 -0.463 0.000 1.262 375 S N -2.292 113.140 115.700 -0.446 0.000 2.481 375 S HA -0.061 4.412 4.470 0.005 0.000 0.231 375 S C 0.405 174.968 174.600 -0.061 0.000 0.996 375 S CA 0.461 58.388 58.200 -0.455 0.000 0.942 375 S CB -1.133 61.296 63.200 -1.284 0.000 0.768 375 S HN 0.283 nan 8.310 nan 0.000 0.520 376 D N 1.734 122.096 120.400 -0.063 0.000 2.520 376 D HA 0.354 4.997 4.640 0.005 0.000 0.243 376 D C -0.217 176.079 176.300 -0.007 0.000 1.160 376 D CA 0.782 54.764 54.000 -0.031 0.000 0.877 376 D CB 0.464 41.258 40.800 -0.011 0.000 1.150 376 D HN 0.494 nan 8.370 nan 0.000 0.494 377 I N -0.039 120.497 120.570 -0.057 0.000 2.961 377 I HA 0.481 4.654 4.170 0.005 0.000 0.303 377 I C -1.933 174.114 176.117 -0.116 0.000 1.505 377 I CA -0.580 60.653 61.300 -0.113 0.000 0.964 377 I CB 1.662 39.453 38.000 -0.347 0.000 1.348 377 I HN 0.385 nan 8.210 nan 0.000 0.508 378 A N 4.921 127.663 122.820 -0.130 0.000 2.398 378 A HA 0.815 5.138 4.320 0.005 0.000 0.301 378 A C -1.857 175.638 177.584 -0.148 0.000 1.041 378 A CA -0.462 51.516 52.037 -0.098 0.000 0.711 378 A CB 1.755 20.724 19.000 -0.053 0.000 1.240 378 A HN 0.393 nan 8.150 nan 0.000 0.420 379 V N 1.994 121.824 119.914 -0.140 0.000 2.680 379 V HA 0.682 4.805 4.120 0.005 0.000 0.309 379 V C -0.252 175.678 176.094 -0.274 0.000 1.052 379 V CA -0.478 61.673 62.300 -0.248 0.000 0.908 379 V CB 1.680 33.353 31.823 -0.251 0.000 1.001 379 V HN 1.015 nan 8.190 nan 0.000 0.431 380 E N 1.936 121.875 120.200 -0.435 0.000 2.433 380 E HA 0.510 4.863 4.350 0.005 0.000 0.278 380 E C -1.937 174.302 176.600 -0.603 0.000 0.976 380 E CA -0.749 55.407 56.400 -0.405 0.000 0.793 380 E CB 2.713 32.365 29.700 -0.081 0.000 1.311 380 E HN 0.570 nan 8.360 nan 0.000 0.460 381 W N 0.628 121.749 121.300 -0.299 0.000 2.761 381 W HA 0.460 5.122 4.660 0.003 0.000 0.340 381 W C -0.415 176.157 176.519 0.089 0.000 1.072 381 W CA -0.271 57.017 57.345 -0.096 0.000 1.215 381 W CB 1.866 31.271 29.460 -0.092 0.000 1.420 381 W HN 0.320 nan 8.180 nan 0.000 0.519 382 E N 0.280 120.721 120.200 0.401 0.000 2.335 382 E HA 0.220 4.573 4.350 0.005 0.000 0.280 382 E C -0.081 176.667 176.600 0.246 0.000 0.918 382 E CA -0.380 56.184 56.400 0.272 0.000 0.765 382 E CB 2.272 32.068 29.700 0.160 0.000 1.218 382 E HN 0.372 nan 8.360 nan 0.000 0.425 383 S N 1.996 117.753 115.700 0.095 0.000 2.620 383 S HA 0.125 4.599 4.470 0.005 0.000 0.234 383 S C 0.748 175.243 174.600 -0.175 0.000 1.064 383 S CA 0.022 58.077 58.200 -0.241 0.000 0.920 383 S CB 0.253 63.156 63.200 -0.495 0.000 0.826 383 S HN 0.513 nan 8.310 nan 0.000 0.557 384 N N 0.454 119.108 118.700 -0.078 0.000 3.201 384 N HA 0.324 5.067 4.740 0.005 0.000 0.344 384 N C 0.083 175.593 175.510 0.001 0.000 1.465 384 N CA -0.024 52.997 53.050 -0.048 0.000 0.731 384 N CB 1.135 39.592 38.487 -0.051 0.000 1.677 384 N HN 0.286 nan 8.380 nan 0.000 0.631 385 G N 0.580 109.383 108.800 0.004 0.000 3.100 385 G HA2 0.092 4.055 3.960 0.005 0.000 0.246 385 G HA3 0.092 4.055 3.960 0.005 0.000 0.246 385 G C 0.058 174.977 174.900 0.032 0.000 0.898 385 G CA 0.704 45.815 45.100 0.019 0.000 1.934 385 G HN 0.565 nan 8.290 nan 0.000 0.600 386 Q N -0.515 119.314 119.800 0.049 0.000 2.666 386 Q HA 0.279 4.622 4.340 0.005 0.000 0.276 386 Q C -3.081 172.984 176.000 0.108 0.000 0.952 386 Q CA -1.457 54.387 55.803 0.068 0.000 0.850 386 Q CB 2.260 31.030 28.738 0.055 0.000 1.512 386 Q HN 0.053 nan 8.270 nan 0.000 0.395 387 P HA 0.149 nan 4.420 nan 0.000 0.275 387 P C -1.234 176.200 177.300 0.225 0.000 1.227 387 P CA -0.163 63.054 63.100 0.196 0.000 0.781 387 P CB 0.661 32.470 31.700 0.183 0.000 0.906 388 E N 2.486 122.886 120.200 0.335 0.000 2.174 388 E HA 0.163 4.517 4.350 0.005 0.000 0.282 388 E C 0.234 177.035 176.600 0.335 0.000 0.992 388 E CA -0.141 56.457 56.400 0.329 0.000 0.803 388 E CB 0.668 30.614 29.700 0.411 0.000 1.090 388 E HN 0.316 nan 8.360 nan 0.000 0.396 389 N N 2.033 120.815 118.700 0.138 0.000 2.230 389 N HA -0.020 4.723 4.740 0.005 0.000 0.202 389 N C -0.116 175.298 175.510 -0.161 0.000 1.119 389 N CA 0.102 53.131 53.050 -0.035 0.000 0.851 389 N CB 0.364 38.836 38.487 -0.025 0.000 0.990 389 N HN 0.396 nan 8.380 nan 0.000 0.497 390 N N 0.873 119.532 118.700 -0.068 0.000 3.114 390 N HA 0.074 4.817 4.740 0.005 0.000 0.289 390 N C -1.341 174.127 175.510 -0.070 0.000 1.519 390 N CA -0.295 52.696 53.050 -0.098 0.000 1.026 390 N CB 0.198 38.652 38.487 -0.056 0.000 1.306 390 N HN 0.131 nan 8.380 nan 0.000 0.495 391 Y N -0.909 119.366 120.300 -0.041 0.000 2.615 391 Y HA 0.633 5.186 4.550 0.005 0.000 0.341 391 Y C -1.571 174.355 175.900 0.043 0.000 1.089 391 Y CA -1.154 56.913 58.100 -0.055 0.000 1.049 391 Y CB 1.205 39.623 38.460 -0.070 0.000 1.296 391 Y HN -0.212 nan 8.280 nan 0.000 0.470 392 K N 1.384 122.012 120.400 0.379 0.000 2.498 392 K HA 0.526 4.849 4.320 0.005 0.000 0.254 392 K C -1.560 175.241 176.600 0.334 0.000 0.933 392 K CA -0.819 55.639 56.287 0.284 0.000 0.806 392 K CB 2.426 35.000 32.500 0.122 0.000 1.301 392 K HN 0.916 nan 8.250 nan 0.000 0.432 393 T N 1.404 116.128 114.554 0.283 0.000 2.829 393 T HA 0.327 4.680 4.350 0.005 0.000 0.280 393 T C 0.080 174.878 174.700 0.163 0.000 0.999 393 T CA -0.556 61.682 62.100 0.230 0.000 0.983 393 T CB 1.391 70.377 68.868 0.197 0.000 0.968 393 T HN 0.678 nan 8.240 nan 0.000 0.446 394 T N 1.944 116.598 114.554 0.166 0.000 2.828 394 T HA 0.483 4.836 4.350 0.005 0.000 0.290 394 T C -2.428 172.329 174.700 0.096 0.000 1.019 394 T CA -1.478 60.697 62.100 0.125 0.000 1.031 394 T CB 0.355 69.314 68.868 0.151 0.000 1.001 394 T HN 0.267 nan 8.240 nan 0.000 0.531 395 P HA 0.363 nan 4.420 nan 0.000 0.276 395 P C -2.642 174.675 177.300 0.029 0.000 1.252 395 P CA -1.844 61.281 63.100 0.042 0.000 0.802 395 P CB -0.561 31.156 31.700 0.028 0.000 1.035 396 P HA 0.092 nan 4.420 nan 0.000 0.269 396 P C -0.643 176.670 177.300 0.023 0.000 1.215 396 P CA 0.209 63.343 63.100 0.055 0.000 0.780 396 P CB 0.402 32.115 31.700 0.022 0.000 0.898 397 V N 2.913 122.754 119.914 -0.123 0.000 2.638 397 V HA 0.176 4.299 4.120 0.005 0.000 0.306 397 V C 0.122 176.095 176.094 -0.202 0.000 1.052 397 V CA -0.993 61.157 62.300 -0.250 0.000 0.885 397 V CB 1.869 33.251 31.823 -0.735 0.000 0.999 397 V HN 0.366 nan 8.190 nan 0.000 0.424 398 L N 4.398 125.542 121.223 -0.132 0.000 2.456 398 L HA 0.334 4.677 4.340 0.005 0.000 0.277 398 L C 0.316 177.105 176.870 -0.136 0.000 1.124 398 L CA 0.825 55.421 54.840 -0.407 0.000 0.880 398 L CB -0.081 41.821 42.059 -0.262 0.000 1.192 398 L HN 0.681 nan 8.230 nan 0.000 0.463 399 D N 1.635 121.975 120.400 -0.100 0.000 2.414 399 D HA 0.084 4.728 4.640 0.005 0.000 0.251 399 D C 1.092 177.370 176.300 -0.036 0.000 1.252 399 D CA 0.616 54.661 54.000 0.076 0.000 0.999 399 D CB 1.627 42.479 40.800 0.087 0.000 1.093 399 D HN 0.693 nan 8.370 nan 0.000 0.515 400 S N -0.020 115.668 115.700 -0.021 0.000 2.447 400 S HA -0.155 4.318 4.470 0.005 0.000 0.233 400 S C 1.227 175.792 174.600 -0.058 0.000 1.006 400 S CA 0.720 58.899 58.200 -0.036 0.000 0.957 400 S CB 0.050 63.233 63.200 -0.028 0.000 0.773 400 S HN 0.384 nan 8.310 nan 0.000 0.507 401 D N 1.839 122.198 120.400 -0.068 0.000 2.144 401 D HA 0.091 4.734 4.640 0.005 0.000 0.199 401 D C 1.749 177.984 176.300 -0.108 0.000 0.984 401 D CA 1.627 55.581 54.000 -0.077 0.000 0.834 401 D CB -0.592 40.165 40.800 -0.072 0.000 0.955 401 D HN 0.649 nan 8.370 nan 0.000 0.465 402 G N -0.292 108.416 108.800 -0.152 0.000 2.179 402 G HA2 -0.239 3.724 3.960 0.005 0.000 0.220 402 G HA3 -0.239 3.724 3.960 0.005 0.000 0.220 402 G C 0.504 175.264 174.900 -0.234 0.000 0.990 402 G CA 0.695 45.679 45.100 -0.194 0.000 0.646 402 G HN 0.575 nan 8.290 nan 0.000 0.517 403 S N -0.533 115.045 115.700 -0.203 0.000 2.713 403 S HA 0.848 5.321 4.470 0.005 0.000 0.277 403 S C -0.239 174.094 174.600 -0.445 0.000 1.168 403 S CA -0.667 57.456 58.200 -0.129 0.000 0.994 403 S CB 1.594 64.757 63.200 -0.062 0.000 1.054 403 S HN 0.440 nan 8.310 nan 0.000 0.555 404 F N 0.667 120.356 119.950 -0.435 0.000 2.538 404 F HA 0.734 5.264 4.527 0.005 0.000 0.325 404 F C -0.263 174.883 175.800 -1.089 0.000 1.066 404 F CA -0.996 56.528 58.000 -0.794 0.000 0.946 404 F CB 1.955 40.346 39.000 -1.016 0.000 1.199 404 F HN 0.739 nan 8.300 nan 0.000 0.473 405 F N 2.589 122.303 119.950 -0.394 0.000 2.613 405 F HA 0.882 5.412 4.527 0.006 0.000 0.310 405 F C -2.184 173.709 175.800 0.154 0.000 1.085 405 F CA -1.417 56.521 58.000 -0.103 0.000 0.945 405 F CB 1.376 40.324 39.000 -0.086 0.000 1.298 405 F HN 0.341 nan 8.300 nan 0.000 0.455 406 L N 0.542 121.937 121.223 0.286 0.000 2.765 406 L HA 0.736 5.079 4.340 0.005 0.000 0.263 406 L C -2.275 174.710 176.870 0.193 0.000 1.068 406 L CA -1.893 53.064 54.840 0.196 0.000 0.903 406 L CB 1.160 43.345 42.059 0.211 0.000 1.512 406 L HN 0.735 nan 8.230 nan 0.000 0.404 407 Y N -0.833 119.590 120.300 0.205 0.000 2.442 407 Y HA 0.750 5.302 4.550 0.004 0.000 0.344 407 Y C -0.025 175.980 175.900 0.174 0.000 0.976 407 Y CA -0.517 57.701 58.100 0.198 0.000 1.040 407 Y CB 2.534 41.112 38.460 0.198 0.000 1.228 407 Y HN 0.783 nan 8.280 nan 0.000 0.451 408 S N 3.106 119.028 115.700 0.370 0.000 2.454 408 S HA 0.515 4.988 4.470 0.005 0.000 0.306 408 S C -1.066 173.812 174.600 0.463 0.000 1.100 408 S CA -0.781 57.652 58.200 0.388 0.000 1.087 408 S CB 0.588 63.983 63.200 0.325 0.000 1.019 408 S HN 0.631 nan 8.310 nan 0.000 0.480 409 K N 4.527 125.113 120.400 0.311 0.000 2.425 409 K HA 0.484 4.808 4.320 0.005 0.000 0.259 409 K C -1.330 175.204 176.600 -0.109 0.000 0.978 409 K CA -0.787 55.554 56.287 0.089 0.000 0.883 409 K CB 0.892 33.416 32.500 0.039 0.000 1.110 409 K HN 0.526 nan 8.250 nan 0.000 0.436 410 L N 3.662 124.546 121.223 -0.564 0.000 2.289 410 L HA 0.434 4.777 4.340 0.005 0.000 0.285 410 L C -0.926 175.624 176.870 -0.533 0.000 1.049 410 L CA 0.417 54.769 54.840 -0.813 0.000 0.804 410 L CB 1.734 42.705 42.059 -1.813 0.000 1.195 410 L HN 0.575 nan 8.230 nan 0.000 0.428 411 T N 5.551 119.907 114.554 -0.331 0.000 2.756 411 T HA 0.593 4.946 4.350 0.005 0.000 0.290 411 T C -0.494 174.072 174.700 -0.223 0.000 0.985 411 T CA -0.365 61.583 62.100 -0.254 0.000 0.955 411 T CB 0.840 69.617 68.868 -0.152 0.000 0.930 411 T HN 0.594 nan 8.240 nan 0.000 0.451 412 V N 0.533 120.296 119.914 -0.253 0.000 2.769 412 V HA 0.615 4.738 4.120 0.005 0.000 0.312 412 V C -0.398 175.662 176.094 -0.057 0.000 1.061 412 V CA -1.330 60.883 62.300 -0.146 0.000 0.931 412 V CB 1.686 33.368 31.823 -0.235 0.000 1.010 412 V HN 0.619 nan 8.190 nan 0.000 0.433 413 D N 2.953 123.365 120.400 0.020 0.000 2.451 413 D HA 0.080 4.723 4.640 0.005 0.000 0.254 413 D C 1.253 177.597 176.300 0.073 0.000 1.204 413 D CA 0.549 54.571 54.000 0.038 0.000 0.896 413 D CB 1.086 41.920 40.800 0.057 0.000 1.136 413 D HN 0.814 nan 8.370 nan 0.000 0.499 414 K N 2.022 122.453 120.400 0.051 0.000 2.189 414 K HA -0.280 4.043 4.320 0.005 0.000 0.207 414 K C 1.609 178.297 176.600 0.147 0.000 1.046 414 K CA 1.727 58.071 56.287 0.095 0.000 0.928 414 K CB -0.004 32.530 32.500 0.057 0.000 0.720 414 K HN 0.520 nan 8.250 nan 0.000 0.458 415 S N 0.312 116.076 115.700 0.106 0.000 2.382 415 S HA -0.155 4.318 4.470 0.005 0.000 0.228 415 S C 1.949 176.622 174.600 0.123 0.000 1.027 415 S CA 0.905 59.163 58.200 0.097 0.000 0.991 415 S CB -0.315 62.925 63.200 0.067 0.000 0.823 415 S HN 0.398 nan 8.310 nan 0.000 0.469 416 R N 0.134 120.731 120.500 0.162 0.000 2.061 416 R HA -0.010 4.333 4.340 0.005 0.000 0.230 416 R C 2.252 178.718 176.300 0.276 0.000 1.140 416 R CA 1.450 57.674 56.100 0.207 0.000 0.940 416 R CB -0.649 29.815 30.300 0.273 0.000 0.839 416 R HN 0.663 nan 8.270 nan 0.000 0.429 417 W N 2.433 123.819 121.300 0.142 0.000 2.313 417 W HA -0.297 4.367 4.660 0.006 0.000 0.293 417 W C 1.204 177.785 176.519 0.104 0.000 1.216 417 W CA 1.731 59.160 57.345 0.140 0.000 1.223 417 W CB -0.010 29.463 29.460 0.021 0.000 1.138 417 W HN 0.293 nan 8.180 nan 0.000 0.535 418 Q N -0.110 119.728 119.800 0.064 0.000 2.187 418 Q HA -0.169 4.174 4.340 0.005 0.000 0.199 418 Q C 2.009 177.960 176.000 -0.082 0.000 0.957 418 Q CA 1.034 56.800 55.803 -0.062 0.000 0.857 418 Q CB -0.505 28.262 28.738 0.048 0.000 0.929 418 Q HN 0.458 nan 8.270 nan 0.000 0.453 419 Q N -0.023 119.764 119.800 -0.022 0.000 2.547 419 Q HA -0.016 4.327 4.340 0.005 0.000 0.217 419 Q C 0.735 176.694 176.000 -0.069 0.000 0.978 419 Q CA 0.509 56.295 55.803 -0.027 0.000 0.962 419 Q CB -0.011 28.732 28.738 0.008 0.000 0.990 419 Q HN 0.564 nan 8.270 nan 0.000 0.538 420 G N 1.108 109.823 108.800 -0.142 0.000 2.162 420 G HA2 -0.307 3.656 3.960 0.005 0.000 0.260 420 G HA3 -0.307 3.656 3.960 0.005 0.000 0.260 420 G C -0.172 174.642 174.900 -0.144 0.000 0.976 420 G CA 0.058 45.049 45.100 -0.181 0.000 0.655 420 G HN 0.495 nan 8.290 nan 0.000 0.533 421 N N -0.577 118.076 118.700 -0.079 0.000 2.329 421 N HA 0.295 5.038 4.740 0.005 0.000 0.237 421 N C -0.065 175.418 175.510 -0.046 0.000 1.258 421 N CA 0.440 53.444 53.050 -0.076 0.000 0.866 421 N CB 0.970 39.434 38.487 -0.039 0.000 1.102 421 N HN 0.099 nan 8.380 nan 0.000 0.440 422 V N 2.771 122.591 119.914 -0.156 0.000 2.495 422 V HA 0.459 4.582 4.120 0.005 0.000 0.298 422 V C -0.591 175.427 176.094 -0.126 0.000 1.031 422 V CA -0.486 61.811 62.300 -0.005 0.000 0.871 422 V CB 0.716 32.537 31.823 -0.003 0.000 0.988 422 V HN 0.450 nan 8.190 nan 0.000 0.432 423 F N 1.592 121.679 119.950 0.230 0.000 2.613 423 F HA 0.854 5.383 4.527 0.003 0.000 0.342 423 F C 0.414 176.386 175.800 0.286 0.000 1.066 423 F CA -0.656 57.515 58.000 0.285 0.000 1.002 423 F CB 2.233 41.448 39.000 0.359 0.000 1.319 423 F HN 0.508 nan 8.300 nan 0.000 0.495 424 S N -0.646 115.360 115.700 0.510 0.000 2.542 424 S HA 0.580 5.053 4.470 0.005 0.000 0.276 424 S C -1.316 173.267 174.600 -0.027 0.000 1.148 424 S CA -1.220 57.112 58.200 0.220 0.000 0.886 424 S CB 0.548 63.811 63.200 0.106 0.000 1.109 424 S HN 1.020 nan 8.310 nan 0.000 0.458 425 c N 1.100 119.431 118.600 -0.447 0.000 2.329 425 c HA 0.904 5.477 4.570 0.005 0.000 0.329 425 c C 0.281 174.032 174.090 -0.566 0.000 1.275 425 c CA -0.557 55.224 56.329 -0.913 0.000 1.726 425 c CB 0.218 41.793 42.510 -1.558 0.000 2.291 425 c HN 0.795 nan 8.230 nan 0.000 0.514 426 S N 2.048 117.441 115.700 -0.513 0.000 2.442 426 S HA 0.638 5.111 4.470 0.005 0.000 0.297 426 S C -0.210 174.099 174.600 -0.485 0.000 1.131 426 S CA -0.418 57.474 58.200 -0.513 0.000 1.092 426 S CB 1.243 64.243 63.200 -0.334 0.000 0.998 426 S HN 0.732 nan 8.310 nan 0.000 0.478 427 V N 4.997 124.603 119.914 -0.514 0.000 2.459 427 V HA 0.469 4.592 4.120 0.005 0.000 0.295 427 V C -0.334 175.595 176.094 -0.276 0.000 1.029 427 V CA -0.491 61.587 62.300 -0.371 0.000 0.874 427 V CB 1.534 33.144 31.823 -0.356 0.000 0.985 427 V HN 0.846 nan 8.190 nan 0.000 0.438 428 M N 4.982 124.493 119.600 -0.148 0.000 2.181 428 M HA 0.557 5.040 4.480 0.005 0.000 0.323 428 M C -0.960 175.347 176.300 0.011 0.000 1.004 428 M CA -0.338 54.959 55.300 -0.005 0.000 0.941 428 M CB 1.467 34.096 32.600 0.048 0.000 1.579 428 M HN 0.830 nan 8.290 nan 0.000 0.427 429 H N 0.130 119.158 119.070 -0.069 0.000 3.016 429 H HA 0.200 4.759 4.556 0.005 0.000 0.362 429 H C 0.223 175.500 175.328 -0.086 0.000 1.233 429 H CA -0.386 55.600 56.048 -0.103 0.000 1.124 429 H CB 2.040 31.723 29.762 -0.133 0.000 1.850 429 H HN 0.771 nan 8.280 nan 0.000 0.549 430 E N 2.263 122.073 120.200 -0.651 0.000 2.118 430 E HA -0.164 4.189 4.350 0.005 0.000 0.195 430 E C 1.057 177.629 176.600 -0.047 0.000 0.992 430 E CA 1.327 57.447 56.400 -0.466 0.000 0.804 430 E CB -0.061 29.369 29.700 -0.449 0.000 0.741 430 E HN 0.608 nan 8.360 nan 0.000 0.458 431 A N 0.470 123.434 122.820 0.240 0.000 2.251 431 A HA 0.172 4.495 4.320 0.005 0.000 0.209 431 A C 0.738 178.472 177.584 0.250 0.000 1.187 431 A CA -0.093 52.131 52.037 0.312 0.000 0.823 431 A CB 0.013 19.251 19.000 0.396 0.000 0.846 431 A HN 0.110 nan 8.150 nan 0.000 0.486 432 L N -0.617 120.760 121.223 0.257 0.000 2.307 432 L HA 0.242 4.585 4.340 0.005 0.000 0.282 432 L C 1.809 178.835 176.870 0.261 0.000 1.051 432 L CA -0.837 54.133 54.840 0.217 0.000 0.804 432 L CB 0.648 42.814 42.059 0.179 0.000 1.197 432 L HN 0.491 nan 8.230 nan 0.000 0.431 433 H N 3.636 122.782 119.070 0.127 0.000 2.079 433 H HA -0.302 4.258 4.556 0.006 0.000 0.202 433 H C 0.494 175.860 175.328 0.063 0.000 1.107 433 H CA 2.860 58.962 56.048 0.090 0.000 1.569 433 H CB 0.206 30.009 29.762 0.068 0.000 1.914 433 H HN 0.660 nan 8.280 nan 0.000 0.843 434 N N 0.256 119.160 118.700 0.340 0.000 2.558 434 N HA 0.105 4.848 4.740 0.005 0.000 0.281 434 N C -0.835 174.738 175.510 0.106 0.000 1.219 434 N CA 0.250 53.349 53.050 0.081 0.000 0.942 434 N CB -0.168 38.388 38.487 0.116 0.000 1.241 434 N HN 0.489 nan 8.380 nan 0.000 0.511 435 H N -1.007 118.148 119.070 0.142 0.000 2.862 435 H HA -0.275 4.284 4.556 0.005 0.000 0.290 435 H C -1.128 174.328 175.328 0.214 0.000 1.211 435 H CA 0.511 56.637 56.048 0.131 0.000 1.140 435 H CB -1.428 28.385 29.762 0.085 0.000 1.341 435 H HN 0.452 nan 8.280 nan 0.000 0.392 436 Y N -0.400 119.990 120.300 0.149 0.000 2.393 436 Y HA 0.409 4.962 4.550 0.005 0.000 0.320 436 Y C -1.174 174.746 175.900 0.033 0.000 1.241 436 Y CA -0.133 58.005 58.100 0.064 0.000 1.122 436 Y CB 1.624 40.111 38.460 0.044 0.000 1.322 436 Y HN 0.140 nan 8.280 nan 0.000 0.441 437 T N 4.211 118.603 114.554 -0.269 0.000 2.742 437 T HA 0.683 5.036 4.350 0.005 0.000 0.282 437 T C -1.904 172.473 174.700 -0.539 0.000 1.025 437 T CA -0.462 61.513 62.100 -0.208 0.000 1.020 437 T CB 1.973 70.763 68.868 -0.129 0.000 1.317 437 T HN 0.783 nan 8.240 nan 0.000 0.538 438 Q N 0.923 120.557 119.800 -0.277 0.000 2.438 438 Q HA 0.467 4.810 4.340 0.005 0.000 0.272 438 Q C -2.047 173.873 176.000 -0.134 0.000 0.994 438 Q CA -0.854 54.789 55.803 -0.268 0.000 0.887 438 Q CB 1.268 29.912 28.738 -0.157 0.000 1.432 438 Q HN 0.334 nan 8.270 nan 0.000 0.392 439 K N 1.444 121.766 120.400 -0.130 0.000 2.427 439 K HA 0.565 4.888 4.320 0.005 0.000 0.252 439 K C -1.231 175.382 176.600 0.022 0.000 0.931 439 K CA -0.638 55.622 56.287 -0.044 0.000 0.793 439 K CB 2.289 34.759 32.500 -0.050 0.000 1.211 439 K HN 0.633 nan 8.250 nan 0.000 0.426 440 S N 1.505 117.252 115.700 0.078 0.000 2.654 440 S HA 0.657 5.130 4.470 0.005 0.000 0.283 440 S C -0.527 174.197 174.600 0.207 0.000 1.180 440 S CA -0.785 57.500 58.200 0.142 0.000 1.021 440 S CB 1.008 64.274 63.200 0.110 0.000 1.018 440 S HN 0.456 nan 8.310 nan 0.000 0.532 441 L N 1.621 123.024 121.223 0.299 0.000 2.543 441 L HA 0.521 4.864 4.340 0.005 0.000 0.265 441 L C -1.124 176.006 176.870 0.434 0.000 0.945 441 L CA -0.004 55.066 54.840 0.383 0.000 0.869 441 L CB 1.834 44.172 42.059 0.465 0.000 1.294 441 L HN 0.747 nan 8.230 nan 0.000 0.405 442 S N 3.175 119.044 115.700 0.281 0.000 2.720 442 S HA 0.605 5.079 4.470 0.005 0.000 0.287 442 S C -1.319 173.069 174.600 -0.352 0.000 1.168 442 S CA -0.636 57.546 58.200 -0.031 0.000 0.832 442 S CB 2.147 65.326 63.200 -0.035 0.000 1.166 442 S HN 0.507 nan 8.310 nan 0.000 0.493 443 L N 1.568 122.385 121.223 -0.676 0.000 2.335 443 L HA 0.808 5.151 4.340 0.005 0.000 0.268 443 L C -0.069 176.638 176.870 -0.271 0.000 1.037 443 L CA 0.328 54.789 54.840 -0.632 0.000 0.895 443 L CB -0.388 41.030 42.059 -1.069 0.000 1.266 443 L HN 0.838 nan 8.230 nan 0.000 0.439 444 S N 3.801 119.430 115.700 -0.119 0.000 2.726 444 S HA 1.059 5.532 4.470 0.005 0.000 0.308 444 S C -1.616 172.967 174.600 -0.027 0.000 1.115 444 S CA -0.210 57.951 58.200 -0.065 0.000 0.965 444 S CB 0.735 63.914 63.200 -0.035 0.000 1.145 444 S HN 0.886 nan 8.310 nan 0.000 0.532 445 P HA 0.000 nan 4.420 nan 0.000 0.216 445 P CA 0.000 nan 63.100 nan 0.000 0.800 445 P CB 0.000 nan 31.700 nan 0.000 0.726