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 1h3t_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 0.000 177.278 177.300 -0.037 0.000 1.155 238 P CA 0.000 63.102 63.100 0.003 0.000 0.800 238 P CB 0.000 31.691 31.700 -0.016 0.000 0.726 239 S N 0.239 115.917 115.700 -0.037 0.000 2.542 239 S HA 0.797 5.270 4.470 0.005 0.000 0.293 239 S C -0.689 173.744 174.600 -0.279 0.000 1.089 239 S CA -0.686 57.403 58.200 -0.186 0.000 0.961 239 S CB 1.969 65.093 63.200 -0.128 0.000 1.062 239 S HN 0.290 nan 8.310 nan 0.000 0.483 240 V N 3.154 122.761 119.914 -0.511 0.000 2.604 240 V HA 0.630 4.753 4.120 0.005 0.000 0.305 240 V C -1.435 174.240 176.094 -0.699 0.000 1.043 240 V CA -0.569 61.503 62.300 -0.380 0.000 0.888 240 V CB 1.256 32.953 31.823 -0.210 0.000 0.995 240 V HN 0.823 nan 8.190 nan 0.000 0.429 241 F N 3.955 123.923 119.950 0.030 0.000 2.547 241 F HA 0.574 5.104 4.527 0.005 0.000 0.316 241 F C -0.250 175.436 175.800 -0.189 0.000 1.121 241 F CA -0.549 57.377 58.000 -0.124 0.000 0.911 241 F CB 1.823 40.757 39.000 -0.109 0.000 1.179 241 F HN 0.178 nan 8.300 nan 0.000 0.443 242 L N 4.307 125.432 121.223 -0.163 0.000 2.280 242 L HA 0.518 4.861 4.340 0.005 0.000 0.287 242 L C -1.337 175.354 176.870 -0.298 0.000 1.023 242 L CA -0.547 54.248 54.840 -0.075 0.000 0.819 242 L CB 0.882 42.961 42.059 0.032 0.000 1.212 242 L HN 0.516 nan 8.230 nan 0.000 0.420 243 F N 5.693 125.741 119.950 0.162 0.000 2.443 243 F HA 0.531 5.061 4.527 0.004 0.000 0.335 243 F C -1.772 174.044 175.800 0.026 0.000 1.104 243 F CA -1.967 56.084 58.000 0.084 0.000 1.013 243 F CB 1.190 40.216 39.000 0.044 0.000 1.136 243 F HN 0.346 nan 8.300 nan 0.000 0.470 244 P HA 0.309 nan 4.420 nan 0.000 0.282 244 P C -2.739 174.387 177.300 -0.291 0.000 1.287 244 P CA -1.591 61.438 63.100 -0.119 0.000 0.792 244 P CB 0.650 32.342 31.700 -0.013 0.000 1.163 245 P HA 0.214 nan 4.420 nan 0.000 0.277 245 P C -0.436 176.627 177.300 -0.396 0.000 1.271 245 P CA -0.232 62.538 63.100 -0.549 0.000 0.795 245 P CB 0.483 31.704 31.700 -0.799 0.000 1.101 246 K N 0.972 121.194 120.400 -0.296 0.000 2.218 246 K HA 0.205 4.528 4.320 0.005 0.000 0.276 246 K C -1.674 174.798 176.600 -0.212 0.000 1.022 246 K CA -1.969 54.198 56.287 -0.200 0.000 0.946 246 K CB -0.242 32.171 32.500 -0.145 0.000 1.000 246 K HN 0.201 nan 8.250 nan 0.000 0.468 247 P HA -0.233 nan 4.420 nan 0.000 0.219 247 P C 0.555 177.782 177.300 -0.122 0.000 1.161 247 P CA 1.907 64.927 63.100 -0.133 0.000 0.909 247 P CB 0.266 31.911 31.700 -0.092 0.000 0.793 248 K N -1.260 119.087 120.400 -0.088 0.000 2.217 248 K HA -0.083 4.240 4.320 0.005 0.000 0.202 248 K C 1.605 178.176 176.600 -0.048 0.000 1.051 248 K CA 1.117 57.376 56.287 -0.046 0.000 0.952 248 K CB -0.454 32.035 32.500 -0.017 0.000 0.736 248 K HN 0.180 nan 8.250 nan 0.000 0.453 249 D N 0.566 120.898 120.400 -0.113 0.000 2.178 249 D HA -0.128 4.515 4.640 0.005 0.000 0.201 249 D C 2.007 178.194 176.300 -0.189 0.000 0.980 249 D CA 1.773 55.686 54.000 -0.145 0.000 0.842 249 D CB -0.276 40.386 40.800 -0.230 0.000 0.948 249 D HN 0.355 nan 8.370 nan 0.000 0.472 250 T N -1.473 112.954 114.554 -0.212 0.000 3.043 250 T HA 0.049 4.402 4.350 0.005 0.000 0.263 250 T C 2.077 176.833 174.700 0.093 0.000 1.094 250 T CA 0.255 62.260 62.100 -0.158 0.000 1.127 250 T CB -0.259 68.499 68.868 -0.182 0.000 0.905 250 T HN 0.112 nan 8.240 nan 0.000 0.490 251 L N -0.428 120.833 121.223 0.063 0.000 2.529 251 L HA 0.439 4.781 4.340 0.005 0.000 0.223 251 L C 0.605 177.669 176.870 0.323 0.000 1.113 251 L CA 0.261 55.192 54.840 0.153 0.000 0.861 251 L CB -0.209 41.849 42.059 -0.002 0.000 1.012 251 L HN 0.262 nan 8.230 nan 0.000 0.461 252 M N -0.062 119.685 119.600 0.244 0.000 2.151 252 M HA 0.166 4.649 4.480 0.005 0.000 0.290 252 M C 1.117 177.498 176.300 0.135 0.000 0.965 252 M CA -0.401 54.992 55.300 0.157 0.000 0.930 252 M CB 2.023 34.683 32.600 0.098 0.000 1.560 252 M HN -0.082 nan 8.290 nan 0.000 0.438 253 I N -1.801 118.712 120.570 -0.095 0.000 2.657 253 I HA -0.130 4.043 4.170 0.005 0.000 0.261 253 I C 1.726 177.780 176.117 -0.106 0.000 1.212 253 I CA 1.712 62.771 61.300 -0.401 0.000 1.453 253 I CB -1.874 35.908 38.000 -0.364 0.000 1.092 253 I HN 0.805 nan 8.210 nan 0.000 0.452 254 S N -0.213 115.483 115.700 -0.008 0.000 2.383 254 S HA -0.008 4.465 4.470 0.005 0.000 0.227 254 S C 1.335 175.967 174.600 0.054 0.000 1.026 254 S CA 0.791 58.998 58.200 0.012 0.000 0.981 254 S CB -0.317 62.887 63.200 0.006 0.000 0.818 254 S HN 0.689 nan 8.310 nan 0.000 0.472 255 R N 0.937 121.503 120.500 0.110 0.000 2.546 255 R HA 0.415 4.758 4.340 0.005 0.000 0.266 255 R C -0.603 175.760 176.300 0.104 0.000 1.086 255 R CA -0.044 56.104 56.100 0.080 0.000 1.160 255 R CB 0.397 30.720 30.300 0.038 0.000 1.138 255 R HN 0.014 nan 8.270 nan 0.000 0.567 256 T N 3.983 118.527 114.554 -0.016 0.000 2.947 256 T HA 0.247 4.600 4.350 0.005 0.000 0.337 256 T C -2.350 172.231 174.700 -0.197 0.000 1.139 256 T CA -1.301 60.751 62.100 -0.080 0.000 0.992 256 T CB 1.186 70.016 68.868 -0.062 0.000 1.043 256 T HN 0.382 nan 8.240 nan 0.000 0.498 257 P HA 0.307 nan 4.420 nan 0.000 0.280 257 P C -0.633 176.452 177.300 -0.359 0.000 1.244 257 P CA -0.369 62.485 63.100 -0.409 0.000 0.784 257 P CB 1.077 32.430 31.700 -0.578 0.000 0.913 258 E N 1.187 121.175 120.200 -0.354 0.000 2.446 258 E HA 0.616 4.968 4.350 0.005 0.000 0.276 258 E C -1.365 175.034 176.600 -0.335 0.000 0.969 258 E CA -1.347 54.858 56.400 -0.326 0.000 0.800 258 E CB 1.634 31.187 29.700 -0.244 0.000 1.341 258 E HN 0.037 nan 8.360 nan 0.000 0.460 259 V N 1.151 120.882 119.914 -0.305 0.000 2.487 259 V HA 0.383 4.506 4.120 0.005 0.000 0.298 259 V C -0.718 175.372 176.094 -0.008 0.000 1.028 259 V CA -0.467 61.740 62.300 -0.155 0.000 0.860 259 V CB 1.859 33.591 31.823 -0.152 0.000 0.991 259 V HN 0.756 nan 8.190 nan 0.000 0.427 260 T N 3.825 118.484 114.554 0.175 0.000 2.771 260 T HA 0.335 4.687 4.350 0.005 0.000 0.281 260 T C -0.531 174.455 174.700 0.477 0.000 0.982 260 T CA -0.246 62.014 62.100 0.267 0.000 0.978 260 T CB 1.137 70.114 68.868 0.181 0.000 0.930 260 T HN 0.725 nan 8.240 nan 0.000 0.447 261 c N 4.765 123.662 118.600 0.494 0.000 2.322 261 c HA 0.803 5.376 4.570 0.005 0.000 0.324 261 c C -0.391 173.937 174.090 0.397 0.000 1.284 261 c CA -0.223 56.366 56.329 0.433 0.000 1.606 261 c CB -0.755 41.952 42.510 0.329 0.000 2.251 261 c HN 0.746 nan 8.230 nan 0.000 0.502 262 V N 6.448 126.625 119.914 0.439 0.000 2.604 262 V HA 0.619 4.742 4.120 0.005 0.000 0.305 262 V C -0.520 175.803 176.094 0.380 0.000 1.043 262 V CA -0.493 62.064 62.300 0.428 0.000 0.888 262 V CB 1.861 33.983 31.823 0.498 0.000 0.995 262 V HN 0.682 nan 8.190 nan 0.000 0.429 263 V N 4.828 124.943 119.914 0.334 0.000 2.444 263 V HA 0.636 4.758 4.120 0.005 0.000 0.294 263 V C -0.143 176.084 176.094 0.222 0.000 1.022 263 V CA -0.613 61.816 62.300 0.215 0.000 0.850 263 V CB 1.700 33.600 31.823 0.128 0.000 0.992 263 V HN 0.777 nan 8.190 nan 0.000 0.426 264 V N 0.454 120.499 119.914 0.218 0.000 2.994 264 V HA 0.800 4.922 4.120 0.005 0.000 0.318 264 V C 0.001 176.183 176.094 0.146 0.000 1.085 264 V CA -0.718 61.706 62.300 0.208 0.000 0.998 264 V CB 1.616 33.599 31.823 0.268 0.000 1.063 264 V HN 0.791 nan 8.190 nan 0.000 0.447 265 D N -0.209 120.270 120.400 0.131 0.000 2.835 265 D HA -0.128 4.515 4.640 0.005 0.000 0.230 265 D C -0.213 176.150 176.300 0.104 0.000 1.130 265 D CA 0.942 55.003 54.000 0.102 0.000 0.738 265 D CB -1.372 39.476 40.800 0.080 0.000 1.090 265 D HN 0.647 nan 8.370 nan 0.000 0.433 266 V N 0.712 120.713 119.914 0.145 0.000 2.488 266 V HA 0.215 4.337 4.120 0.005 0.000 0.277 266 V C 1.118 177.335 176.094 0.205 0.000 1.046 266 V CA -0.284 62.106 62.300 0.149 0.000 0.986 266 V CB 1.762 33.691 31.823 0.177 0.000 0.989 266 V HN 0.349 nan 8.190 nan 0.000 0.475 267 S N 3.121 118.912 115.700 0.152 0.000 2.558 267 S HA -0.056 4.416 4.470 0.005 0.000 0.293 267 S C 1.243 176.021 174.600 0.296 0.000 1.292 267 S CA 0.006 58.312 58.200 0.176 0.000 1.063 267 S CB 0.069 63.332 63.200 0.105 0.000 0.831 267 S HN 0.814 nan 8.310 nan 0.000 0.499 268 H N 3.651 122.840 119.070 0.198 0.000 2.421 268 H HA 0.010 4.569 4.556 0.005 0.000 0.298 268 H C 2.289 177.758 175.328 0.235 0.000 1.087 268 H CA 2.465 58.693 56.048 0.301 0.000 1.330 268 H CB -0.204 29.638 29.762 0.132 0.000 1.388 268 H HN 0.844 nan 8.280 nan 0.000 0.526 269 E N 0.525 120.845 120.200 0.201 0.000 2.028 269 E HA -0.056 4.297 4.350 0.005 0.000 0.190 269 E C 0.576 177.195 176.600 0.031 0.000 0.984 269 E CA 1.351 57.809 56.400 0.096 0.000 0.800 269 E CB -0.089 29.660 29.700 0.082 0.000 0.758 269 E HN 0.521 nan 8.360 nan 0.000 0.448 270 D N 0.316 120.734 120.400 0.030 0.000 2.622 270 D HA 0.167 4.810 4.640 0.005 0.000 0.262 270 D C -2.037 174.243 176.300 -0.034 0.000 1.189 270 D CA -1.650 52.343 54.000 -0.011 0.000 0.985 270 D CB 1.215 42.013 40.800 -0.003 0.000 0.994 270 D HN 0.269 nan 8.370 nan 0.000 0.513 271 P HA -0.067 nan 4.420 nan 0.000 0.245 271 P C 0.148 177.341 177.300 -0.178 0.000 1.212 271 P CA 0.137 63.109 63.100 -0.214 0.000 0.774 271 P CB 0.592 31.910 31.700 -0.637 0.000 0.999 272 Q N 0.639 120.369 119.800 -0.117 0.000 2.297 272 Q HA 0.262 4.605 4.340 0.005 0.000 0.267 272 Q C -0.318 175.633 176.000 -0.081 0.000 1.006 272 Q CA 0.010 55.760 55.803 -0.088 0.000 0.896 272 Q CB 1.194 29.892 28.738 -0.065 0.000 1.186 272 Q HN -0.029 nan 8.270 nan 0.000 0.392 273 V N 3.506 123.375 119.914 -0.074 0.000 2.623 273 V HA 0.371 4.494 4.120 0.005 0.000 0.304 273 V C -0.271 175.742 176.094 -0.135 0.000 1.054 273 V CA -0.879 61.334 62.300 -0.145 0.000 0.882 273 V CB 2.296 34.012 31.823 -0.178 0.000 1.002 273 V HN 0.590 nan 8.190 nan 0.000 0.424 274 K N 3.974 124.255 120.400 -0.199 0.000 2.182 274 K HA 0.677 4.999 4.320 0.005 0.000 0.262 274 K C -1.705 174.760 176.600 -0.224 0.000 0.957 274 K CA -0.432 55.797 56.287 -0.096 0.000 0.842 274 K CB 1.191 33.666 32.500 -0.043 0.000 1.099 274 K HN 0.454 nan 8.250 nan 0.000 0.438 275 F N 2.290 122.251 119.950 0.019 0.000 2.469 275 F HA 0.401 4.931 4.527 0.005 0.000 0.332 275 F C 0.315 176.107 175.800 -0.013 0.000 1.103 275 F CA -0.755 57.232 58.000 -0.022 0.000 0.979 275 F CB 1.733 40.768 39.000 0.058 0.000 1.137 275 F HN 0.411 nan 8.300 nan 0.000 0.463 276 N N 2.774 121.515 118.700 0.069 0.000 2.346 276 N HA 0.244 4.986 4.740 0.005 0.000 0.289 276 N C -1.780 173.671 175.510 -0.098 0.000 1.027 276 N CA -0.497 52.568 53.050 0.025 0.000 0.864 276 N CB 1.952 40.502 38.487 0.105 0.000 1.370 276 N HN 0.556 nan 8.380 nan 0.000 0.481 277 W N 1.927 123.137 121.300 -0.151 0.000 2.606 277 W HA 0.469 5.131 4.660 0.005 0.000 0.332 277 W C -0.673 175.620 176.519 -0.376 0.000 1.052 277 W CA -0.469 56.839 57.345 -0.062 0.000 1.223 277 W CB 1.033 30.512 29.460 0.031 0.000 1.383 277 W HN 0.362 nan 8.180 nan 0.000 0.524 278 Y N 1.419 121.905 120.300 0.310 0.000 2.442 278 Y HA 0.555 5.108 4.550 0.004 0.000 0.344 278 Y C -0.443 175.517 175.900 0.100 0.000 0.976 278 Y CA -1.629 56.558 58.100 0.146 0.000 1.040 278 Y CB 1.411 39.902 38.460 0.051 0.000 1.228 278 Y HN -0.025 nan 8.280 nan 0.000 0.451 279 V N 3.635 123.615 119.914 0.111 0.000 2.293 279 V HA 0.273 4.396 4.120 0.005 0.000 0.275 279 V C -0.629 175.406 176.094 -0.099 0.000 1.021 279 V CA -0.811 61.404 62.300 -0.141 0.000 0.815 279 V CB 0.653 32.376 31.823 -0.168 0.000 1.025 279 V HN 0.930 nan 8.190 nan 0.000 0.448 280 D N 4.342 124.676 120.400 -0.111 0.000 2.835 280 D HA -0.172 4.471 4.640 0.005 0.000 0.230 280 D C 1.328 177.623 176.300 -0.008 0.000 1.130 280 D CA 1.700 55.659 54.000 -0.069 0.000 0.738 280 D CB -1.191 39.561 40.800 -0.081 0.000 1.090 280 D HN 1.228 nan 8.370 nan 0.000 0.433 281 G N -2.490 106.337 108.800 0.045 0.000 2.253 281 G HA2 -0.121 3.841 3.960 0.005 0.000 0.251 281 G HA3 -0.121 3.841 3.960 0.005 0.000 0.251 281 G C 0.712 175.712 174.900 0.167 0.000 0.998 281 G CA 0.713 45.849 45.100 0.059 0.000 0.621 281 G HN 1.308 nan 8.290 nan 0.000 0.524 282 V N -0.883 119.107 119.914 0.126 0.000 2.743 282 V HA 0.847 4.969 4.120 0.005 0.000 0.301 282 V C 1.031 177.167 176.094 0.070 0.000 1.057 282 V CA 0.960 63.312 62.300 0.087 0.000 1.006 282 V CB 1.231 33.073 31.823 0.031 0.000 1.024 282 V HN 1.455 nan 8.190 nan 0.000 0.473 283 Q N 1.305 121.079 119.800 -0.043 0.000 2.408 283 Q HA -0.145 4.198 4.340 0.005 0.000 0.281 283 Q C 0.532 176.270 176.000 -0.437 0.000 1.162 283 Q CA 1.081 56.790 55.803 -0.157 0.000 0.834 283 Q CB -1.780 26.912 28.738 -0.077 0.000 1.181 283 Q HN 2.098 nan 8.270 nan 0.000 0.467 284 V N -0.272 119.388 119.914 -0.422 0.000 2.490 284 V HA -0.160 3.963 4.120 0.005 0.000 0.250 284 V C 1.139 177.087 176.094 -0.243 0.000 1.061 284 V CA 2.216 64.271 62.300 -0.408 0.000 1.064 284 V CB -0.666 31.144 31.823 -0.022 0.000 0.670 284 V HN 0.591 nan 8.190 nan 0.000 0.461 285 H N 0.133 119.157 119.070 -0.077 0.000 2.671 285 H HA 0.249 4.808 4.556 0.005 0.000 0.372 285 H C 0.191 175.496 175.328 -0.039 0.000 1.227 285 H CA -0.614 55.414 56.048 -0.033 0.000 1.426 285 H CB 0.189 29.947 29.762 -0.007 0.000 1.480 285 H HN 0.515 nan 8.280 nan 0.000 0.611 286 N N 0.023 118.803 118.700 0.132 0.000 2.407 286 N HA 0.208 4.951 4.740 0.005 0.000 0.250 286 N C -0.523 175.025 175.510 0.063 0.000 1.236 286 N CA 0.652 53.752 53.050 0.084 0.000 0.879 286 N CB 0.649 39.177 38.487 0.068 0.000 1.088 286 N HN 0.672 nan 8.380 nan 0.000 0.450 287 A N 1.761 124.611 122.820 0.050 0.000 3.502 287 A HA 0.523 4.846 4.320 0.005 0.000 0.264 287 A C 0.695 178.272 177.584 -0.011 0.000 1.099 287 A CA -0.345 51.704 52.037 0.020 0.000 0.690 287 A CB 0.161 19.171 19.000 0.017 0.000 1.449 287 A HN 0.459 nan 8.150 nan 0.000 0.700 288 K N 0.305 120.673 120.400 -0.053 0.000 1.981 288 K HA 0.278 4.601 4.320 0.005 0.000 0.227 288 K C 1.269 177.797 176.600 -0.120 0.000 1.030 288 K CA 2.212 58.443 56.287 -0.092 0.000 1.042 288 K CB -1.627 30.793 32.500 -0.133 0.000 0.749 288 K HN 1.963 nan 8.250 nan 0.000 0.445 289 T N -1.188 113.216 114.554 -0.251 0.000 0.541 289 T HA 0.207 4.559 4.350 0.005 0.000 0.774 289 T C -0.023 174.600 174.700 -0.128 0.000 0.992 289 T CA 1.733 63.678 62.100 -0.258 0.000 4.077 289 T CB -1.456 nan 68.868 nan 0.000 2.303 289 T HN 0.700 nan 8.240 nan 0.000 0.398 290 K N 3.785 124.112 120.400 -0.120 0.000 2.589 290 K HA 0.720 5.043 4.320 0.005 0.000 0.298 290 K C -3.228 173.311 176.600 -0.102 0.000 1.136 290 K CA -0.193 56.044 56.287 -0.083 0.000 1.020 290 K CB 1.058 33.507 32.500 -0.084 0.000 1.345 290 K HN 0.812 nan 8.250 nan 0.000 0.478 291 P HA 0.665 nan 4.420 nan 0.000 0.328 291 P C 0.259 177.556 177.300 -0.005 0.000 1.305 291 P CA -0.201 62.854 63.100 -0.074 0.000 0.745 291 P CB 0.800 32.513 31.700 0.020 0.000 1.462 292 R N -2.543 117.982 120.500 0.042 0.000 3.892 292 R HA 0.224 4.567 4.340 0.005 0.000 0.051 292 R C -0.780 175.561 176.300 0.068 0.000 0.775 292 R CA -0.381 55.747 56.100 0.047 0.000 2.306 292 R CB 0.082 30.404 30.300 0.036 0.000 1.401 292 R HN 0.488 nan 8.270 nan 0.000 0.457 293 E N 0.858 121.118 120.200 0.101 0.000 7.757 293 E HA -0.142 4.210 4.350 0.005 0.000 0.466 293 E C -1.669 175.022 176.600 0.151 0.000 0.632 293 E CA 0.171 56.642 56.400 0.118 0.000 1.317 293 E CB 0.014 29.744 29.700 0.049 0.000 0.966 293 E HN 0.261 nan 8.360 nan 0.000 0.262 294 Q N 1.730 121.678 119.800 0.247 0.000 2.378 294 Q HA 0.222 4.565 4.340 0.005 0.000 0.262 294 Q C -1.688 174.491 176.000 0.298 0.000 0.978 294 Q CA -0.443 55.499 55.803 0.232 0.000 0.918 294 Q CB 1.905 30.730 28.738 0.145 0.000 1.415 294 Q HN 0.474 nan 8.270 nan 0.000 0.409 295 Q N 1.755 121.651 119.800 0.160 0.000 2.241 295 Q HA 0.678 5.021 4.340 0.005 0.000 0.254 295 Q C -1.488 174.444 176.000 -0.114 0.000 0.917 295 Q CA 0.016 55.704 55.803 -0.192 0.000 0.919 295 Q CB 0.797 29.446 28.738 -0.149 0.000 1.237 295 Q HN 0.735 nan 8.270 nan 0.000 0.434 296 Y N 1.960 122.161 120.300 -0.166 0.000 3.300 296 Y HA 0.191 4.744 4.550 0.005 0.000 0.297 296 Y C 1.229 177.062 175.900 -0.111 0.000 1.747 296 Y CA -0.019 58.028 58.100 -0.088 0.000 0.937 296 Y CB -0.722 nan 38.460 nan 0.000 1.377 296 Y HN 0.894 nan 8.280 nan 0.000 0.662 297 N N 0.985 119.632 118.700 -0.089 0.000 2.064 297 N HA -0.169 4.574 4.740 0.005 0.000 0.200 297 N C 0.772 176.175 175.510 -0.179 0.000 1.028 297 N CA 3.420 56.409 53.050 -0.101 0.000 0.880 297 N CB -0.765 37.681 38.487 -0.068 0.000 1.062 297 N HN 1.257 nan 8.380 nan 0.000 0.454 298 S N -4.449 111.120 115.700 -0.218 0.000 2.967 298 S HA 0.256 4.729 4.470 0.005 0.000 0.236 298 S C -0.132 174.316 174.600 -0.253 0.000 0.804 298 S CA -0.125 57.853 58.200 -0.370 0.000 1.223 298 S CB -0.801 62.266 63.200 -0.222 0.000 1.268 298 S HN 0.768 nan 8.310 nan 0.000 0.573 299 T N -1.488 112.994 114.554 -0.119 0.000 2.696 299 T HA 0.765 5.118 4.350 0.005 0.000 0.291 299 T C -1.690 172.967 174.700 -0.073 0.000 1.095 299 T CA -0.693 61.436 62.100 0.048 0.000 1.026 299 T CB 1.070 69.973 68.868 0.059 0.000 1.390 299 T HN 0.112 nan 8.240 nan 0.000 0.513 300 Y N -0.243 120.152 120.300 0.158 0.000 2.446 300 Y HA 0.732 5.285 4.550 0.005 0.000 0.345 300 Y C 0.369 176.332 175.900 0.105 0.000 0.984 300 Y CA -0.982 57.187 58.100 0.115 0.000 1.058 300 Y CB 2.180 40.681 38.460 0.068 0.000 1.220 300 Y HN 0.739 nan 8.280 nan 0.000 0.455 301 R N 2.181 122.845 120.500 0.272 0.000 2.437 301 R HA 0.822 5.165 4.340 0.005 0.000 0.310 301 R C -2.168 174.272 176.300 0.235 0.000 0.955 301 R CA -0.592 55.638 56.100 0.218 0.000 0.851 301 R CB 1.067 31.462 30.300 0.158 0.000 1.161 301 R HN 0.534 nan 8.270 nan 0.000 0.446 302 V N 4.559 124.626 119.914 0.254 0.000 2.588 302 V HA 0.482 4.604 4.120 0.005 0.000 0.304 302 V C -0.643 175.643 176.094 0.319 0.000 1.042 302 V CA -0.891 61.581 62.300 0.287 0.000 0.877 302 V CB 1.899 33.937 31.823 0.358 0.000 0.996 302 V HN 0.499 nan 8.190 nan 0.000 0.425 303 V N 2.695 122.720 119.914 0.186 0.000 2.555 303 V HA 0.662 4.785 4.120 0.005 0.000 0.302 303 V C -0.026 175.990 176.094 -0.130 0.000 1.038 303 V CA -0.294 62.060 62.300 0.091 0.000 0.887 303 V CB 2.041 33.904 31.823 0.066 0.000 0.991 303 V HN 0.900 nan 8.190 nan 0.000 0.434 304 S N 3.467 119.001 115.700 -0.277 0.000 2.519 304 S HA 0.758 5.231 4.470 0.005 0.000 0.309 304 S C -0.983 173.599 174.600 -0.030 0.000 1.100 304 S CA -0.442 57.527 58.200 -0.385 0.000 1.059 304 S CB 1.476 64.051 63.200 -1.042 0.000 1.008 304 S HN 0.478 nan 8.310 nan 0.000 0.478 305 V N 5.620 125.462 119.914 -0.120 0.000 2.459 305 V HA 0.597 4.720 4.120 0.005 0.000 0.295 305 V C -0.638 175.221 176.094 -0.391 0.000 1.029 305 V CA -0.777 61.415 62.300 -0.180 0.000 0.874 305 V CB 1.412 33.149 31.823 -0.144 0.000 0.985 305 V HN 0.790 nan 8.190 nan 0.000 0.438 306 L N 4.634 125.505 121.223 -0.586 0.000 2.319 306 L HA 0.618 4.961 4.340 0.005 0.000 0.281 306 L C 0.262 176.869 176.870 -0.438 0.000 1.005 306 L CA 0.434 54.840 54.840 -0.724 0.000 0.828 306 L CB 1.885 43.130 42.059 -1.357 0.000 1.227 306 L HN 0.694 nan 8.230 nan 0.000 0.415 307 T N 4.655 119.027 114.554 -0.303 0.000 2.884 307 T HA 0.508 4.861 4.350 0.005 0.000 0.298 307 T C -0.145 174.450 174.700 -0.174 0.000 0.998 307 T CA -0.044 61.925 62.100 -0.218 0.000 1.124 307 T CB 0.876 69.658 68.868 -0.143 0.000 0.931 307 T HN 0.567 nan 8.240 nan 0.000 0.531 308 V N 1.760 121.564 119.914 -0.182 0.000 2.919 308 V HA 0.742 4.865 4.120 0.005 0.000 0.316 308 V C -0.777 175.312 176.094 -0.007 0.000 1.077 308 V CA -1.317 60.941 62.300 -0.068 0.000 0.977 308 V CB 1.437 33.131 31.823 -0.215 0.000 1.039 308 V HN 0.506 nan 8.190 nan 0.000 0.441 309 L N 2.837 124.137 121.223 0.129 0.000 2.305 309 L HA 0.480 4.823 4.340 0.005 0.000 0.281 309 L C 1.350 178.353 176.870 0.222 0.000 1.085 309 L CA 0.323 55.276 54.840 0.188 0.000 0.813 309 L CB 0.281 42.449 42.059 0.181 0.000 1.157 309 L HN 0.837 nan 8.230 nan 0.000 0.436 310 H N 0.643 119.768 119.070 0.092 0.000 2.292 310 H HA -0.194 4.365 4.556 0.004 0.000 0.292 310 H C 1.502 176.933 175.328 0.172 0.000 1.100 310 H CA 1.987 58.104 56.048 0.116 0.000 1.238 310 H CB 0.094 29.907 29.762 0.085 0.000 1.355 310 H HN 0.540 nan 8.280 nan 0.000 0.484 311 Q N 0.193 120.160 119.800 0.280 0.000 2.224 311 Q HA -0.085 4.258 4.340 0.005 0.000 0.203 311 Q C 1.871 177.981 176.000 0.183 0.000 0.970 311 Q CA 0.682 56.603 55.803 0.197 0.000 0.865 311 Q CB -0.169 28.650 28.738 0.136 0.000 0.922 311 Q HN 0.507 nan 8.270 nan 0.000 0.445 312 N N 0.101 118.931 118.700 0.217 0.000 2.084 312 N HA -0.161 4.582 4.740 0.005 0.000 0.190 312 N C 1.262 176.932 175.510 0.268 0.000 1.030 312 N CA 0.845 54.028 53.050 0.221 0.000 0.849 312 N CB -0.428 38.231 38.487 0.287 0.000 1.012 312 N HN 0.412 nan 8.380 nan 0.000 0.423 313 W N 1.659 123.061 121.300 0.169 0.000 2.355 313 W HA -0.043 4.619 4.660 0.004 0.000 0.309 313 W C 1.425 177.993 176.519 0.083 0.000 1.206 313 W CA 0.770 58.197 57.345 0.137 0.000 1.284 313 W CB -0.335 29.126 29.460 0.002 0.000 1.145 313 W HN 0.036 nan 8.180 nan 0.000 0.502 314 L N 0.442 121.785 121.223 0.200 0.000 2.362 314 L HA -0.163 4.180 4.340 0.005 0.000 0.219 314 L C 1.248 178.120 176.870 0.004 0.000 1.134 314 L CA 1.066 55.957 54.840 0.085 0.000 0.807 314 L CB -0.762 41.379 42.059 0.137 0.000 0.927 314 L HN -0.220 nan 8.230 nan 0.000 0.447 315 D N 0.078 120.485 120.400 0.012 0.000 2.325 315 D HA 0.105 4.748 4.640 0.005 0.000 0.225 315 D C 1.537 177.799 176.300 -0.063 0.000 1.096 315 D CA 0.797 54.793 54.000 -0.007 0.000 0.844 315 D CB 0.532 41.346 40.800 0.023 0.000 0.925 315 D HN 0.333 nan 8.370 nan 0.000 0.513 316 G N 1.329 110.036 108.800 -0.155 0.000 2.148 316 G HA2 -0.297 3.666 3.960 0.005 0.000 0.254 316 G HA3 -0.297 3.666 3.960 0.005 0.000 0.254 316 G C 0.442 175.230 174.900 -0.186 0.000 0.981 316 G CA -0.129 44.846 45.100 -0.208 0.000 0.670 316 G HN 0.192 nan 8.290 nan 0.000 0.528 317 K N 0.907 121.224 120.400 -0.139 0.000 2.527 317 K HA 0.118 4.440 4.320 0.005 0.000 0.278 317 K C 0.522 176.987 176.600 -0.226 0.000 0.981 317 K CA 0.471 56.654 56.287 -0.173 0.000 1.009 317 K CB 0.572 32.960 32.500 -0.188 0.000 0.895 317 K HN 0.571 nan 8.250 nan 0.000 0.493 318 E N 2.150 122.204 120.200 -0.242 0.000 2.174 318 E HA 0.161 4.514 4.350 0.005 0.000 0.282 318 E C -0.980 175.498 176.600 -0.204 0.000 0.992 318 E CA -0.466 55.856 56.400 -0.129 0.000 0.803 318 E CB 0.725 30.385 29.700 -0.065 0.000 1.090 318 E HN 0.277 nan 8.360 nan 0.000 0.396 319 Y N 2.100 122.500 120.300 0.167 0.000 2.342 319 Y HA 0.249 4.801 4.550 0.005 0.000 0.338 319 Y C 0.337 176.414 175.900 0.294 0.000 0.965 319 Y CA -0.595 57.684 58.100 0.297 0.000 1.159 319 Y CB 1.208 39.908 38.460 0.399 0.000 1.157 319 Y HN 0.246 nan 8.280 nan 0.000 0.486 320 K N 3.263 123.902 120.400 0.399 0.000 2.206 320 K HA 0.623 4.946 4.320 0.005 0.000 0.264 320 K C -1.361 175.316 176.600 0.128 0.000 0.967 320 K CA -0.576 55.852 56.287 0.235 0.000 0.844 320 K CB 1.199 33.771 32.500 0.119 0.000 1.099 320 K HN 0.806 nan 8.250 nan 0.000 0.441 321 c N 3.500 122.006 118.600 -0.156 0.000 2.322 321 c HA 0.535 5.108 4.570 0.005 0.000 0.324 321 c C -0.813 173.123 174.090 -0.257 0.000 1.284 321 c CA -0.454 55.535 56.329 -0.568 0.000 1.606 321 c CB 0.702 42.801 42.510 -0.684 0.000 2.251 321 c HN 0.772 nan 8.230 nan 0.000 0.502 322 K N 5.034 125.313 120.400 -0.201 0.000 2.358 322 K HA 0.734 5.057 4.320 0.005 0.000 0.260 322 K C -1.459 175.035 176.600 -0.176 0.000 0.956 322 K CA -0.387 55.834 56.287 -0.110 0.000 0.834 322 K CB 1.521 34.042 32.500 0.036 0.000 1.102 322 K HN 0.750 nan 8.250 nan 0.000 0.431 323 V N 3.862 123.647 119.914 -0.215 0.000 2.409 323 V HA 0.520 4.643 4.120 0.005 0.000 0.291 323 V C -0.400 175.549 176.094 -0.242 0.000 1.020 323 V CA -0.507 61.590 62.300 -0.338 0.000 0.848 323 V CB 1.982 33.594 31.823 -0.351 0.000 0.990 323 V HN 0.998 nan 8.190 nan 0.000 0.430 324 S N 4.981 120.533 115.700 -0.247 0.000 2.503 324 S HA 0.600 5.072 4.470 0.005 0.000 0.301 324 S C -0.604 173.905 174.600 -0.153 0.000 1.087 324 S CA -0.767 57.339 58.200 -0.156 0.000 1.042 324 S CB 1.507 64.645 63.200 -0.103 0.000 1.043 324 S HN 0.817 nan 8.310 nan 0.000 0.489 325 N N 0.934 119.570 118.700 -0.106 0.000 2.324 325 N HA 0.151 4.894 4.740 0.005 0.000 0.285 325 N C 0.196 175.673 175.510 -0.055 0.000 1.076 325 N CA -0.540 52.460 53.050 -0.084 0.000 0.864 325 N CB 1.108 39.547 38.487 -0.081 0.000 1.632 325 N HN 0.259 nan 8.380 nan 0.000 0.478 326 K N 1.397 121.771 120.400 -0.044 0.000 2.173 326 K HA -0.120 4.203 4.320 0.005 0.000 0.207 326 K C 1.175 177.761 176.600 -0.024 0.000 1.046 326 K CA 1.305 57.574 56.287 -0.030 0.000 0.929 326 K CB -0.327 32.158 32.500 -0.025 0.000 0.720 326 K HN 0.582 nan 8.250 nan 0.000 0.453 327 A N 1.111 123.918 122.820 -0.022 0.000 2.411 327 A HA 0.200 4.522 4.320 0.005 0.000 0.251 327 A C -0.044 177.529 177.584 -0.019 0.000 1.317 327 A CA -0.275 51.754 52.037 -0.013 0.000 0.904 327 A CB -0.042 18.958 19.000 -0.001 0.000 0.993 327 A HN 0.053 nan 8.150 nan 0.000 0.504 328 L N -0.001 121.204 121.223 -0.030 0.000 2.346 328 L HA 0.449 4.792 4.340 0.005 0.000 0.276 328 L C -1.498 175.351 176.870 -0.034 0.000 1.006 328 L CA -1.310 53.508 54.840 -0.036 0.000 0.817 328 L CB 1.053 43.080 42.059 -0.053 0.000 1.272 328 L HN 0.412 nan 8.230 nan 0.000 0.421 329 P HA 0.054 nan 4.420 nan 0.000 0.216 329 P C -0.215 177.065 177.300 -0.033 0.000 1.153 329 P CA 1.361 64.444 63.100 -0.028 0.000 0.858 329 P CB 0.270 31.954 31.700 -0.027 0.000 0.789 330 A N -2.558 120.237 122.820 -0.041 0.000 2.604 330 A HA 0.587 4.909 4.320 0.005 0.000 0.295 330 A C -2.923 174.625 177.584 -0.060 0.000 1.067 330 A CA -1.385 50.624 52.037 -0.047 0.000 0.683 330 A CB 0.207 19.180 19.000 -0.045 0.000 1.281 330 A HN -0.208 nan 8.150 nan 0.000 0.407 331 P HA 0.349 nan 4.420 nan 0.000 0.270 331 P C -0.806 176.438 177.300 -0.092 0.000 1.221 331 P CA 0.182 63.232 63.100 -0.083 0.000 0.788 331 P CB 0.338 31.993 31.700 -0.076 0.000 0.904 332 I N 1.025 121.528 120.570 -0.112 0.000 2.433 332 I HA 0.288 4.461 4.170 0.005 0.000 0.292 332 I C 0.379 176.421 176.117 -0.125 0.000 1.001 332 I CA -0.453 60.777 61.300 -0.117 0.000 1.119 332 I CB 1.555 39.477 38.000 -0.131 0.000 1.289 332 I HN 0.250 nan 8.210 nan 0.000 0.438 333 E N 6.129 126.259 120.200 -0.116 0.000 2.238 333 E HA 0.540 4.893 4.350 0.005 0.000 0.267 333 E C -1.199 175.339 176.600 -0.102 0.000 0.887 333 E CA -1.100 55.230 56.400 -0.117 0.000 0.769 333 E CB 2.516 32.142 29.700 -0.123 0.000 1.187 333 E HN 0.265 nan 8.360 nan 0.000 0.416 334 K N 1.507 121.852 120.400 -0.090 0.000 2.498 334 K HA 0.452 4.774 4.320 0.005 0.000 0.254 334 K C -0.917 175.678 176.600 -0.008 0.000 0.933 334 K CA -0.673 55.578 56.287 -0.058 0.000 0.806 334 K CB 2.189 34.648 32.500 -0.070 0.000 1.301 334 K HN 0.713 nan 8.250 nan 0.000 0.432 335 T N -0.621 113.948 114.554 0.025 0.000 2.886 335 T HA 0.763 5.115 4.350 0.005 0.000 0.292 335 T C -0.275 174.498 174.700 0.121 0.000 1.012 335 T CA -0.783 61.368 62.100 0.085 0.000 0.982 335 T CB 1.406 70.299 68.868 0.043 0.000 1.018 335 T HN 0.557 nan 8.240 nan 0.000 0.451 336 I N 1.693 122.395 120.570 0.219 0.000 2.969 336 I HA 0.812 4.984 4.170 0.005 0.000 0.307 336 I C -0.851 175.426 176.117 0.268 0.000 1.149 336 I CA -0.158 61.288 61.300 0.243 0.000 1.008 336 I CB 2.180 40.365 38.000 0.308 0.000 1.232 336 I HN 1.223 nan 8.210 nan 0.000 0.435 337 S N 3.656 119.430 115.700 0.124 0.000 2.655 337 S HA 0.402 4.874 4.470 0.005 0.000 0.266 337 S C -1.374 172.962 174.600 -0.441 0.000 1.149 337 S CA -1.074 56.932 58.200 -0.323 0.000 0.818 337 S CB 1.002 64.073 63.200 -0.215 0.000 1.130 337 S HN 0.822 nan 8.310 nan 0.000 0.476 338 K N 0.641 120.530 120.400 -0.851 0.000 2.154 338 K HA 0.707 5.030 4.320 0.005 0.000 0.264 338 K C 0.400 176.914 176.600 -0.144 0.000 1.008 338 K CA -0.197 55.889 56.287 -0.335 0.000 0.937 338 K CB 0.869 33.120 32.500 -0.416 0.000 1.002 338 K HN 1.015 nan 8.250 nan 0.000 0.469 339 A N 3.288 126.090 122.820 -0.031 0.000 2.555 339 A HA 0.045 4.368 4.320 0.005 0.000 0.233 339 A C -0.277 177.382 177.584 0.125 0.000 1.060 339 A CA -0.073 51.991 52.037 0.044 0.000 0.759 339 A CB 0.033 19.051 19.000 0.030 0.000 0.995 339 A HN 0.711 nan 8.150 nan 0.000 0.506 340 K N 1.060 121.552 120.400 0.154 0.000 2.298 340 K HA 0.549 4.872 4.320 0.005 0.000 0.280 340 K C 0.422 177.164 176.600 0.236 0.000 1.032 340 K CA 0.835 57.206 56.287 0.141 0.000 0.958 340 K CB 0.565 33.110 32.500 0.075 0.000 0.978 340 K HN 1.448 nan 8.250 nan 0.000 0.472 341 G N 1.378 110.277 108.800 0.166 0.000 2.361 341 G HA2 -0.027 3.935 3.960 0.005 0.000 0.305 341 G HA3 -0.027 3.935 3.960 0.005 0.000 0.305 341 G C -1.733 173.220 174.900 0.089 0.000 1.367 341 G CA -0.924 44.197 45.100 0.034 0.000 0.951 341 G HN 0.286 nan 8.290 nan 0.000 0.615 342 Q N 0.332 120.121 119.800 -0.019 0.000 2.274 342 Q HA 0.438 4.780 4.340 0.005 0.000 0.256 342 Q C -2.275 173.829 176.000 0.173 0.000 0.927 342 Q CA -1.633 54.208 55.803 0.063 0.000 0.939 342 Q CB 1.130 29.876 28.738 0.013 0.000 1.201 342 Q HN 0.319 nan 8.270 nan 0.000 0.426 343 P HA 0.022 nan 4.420 nan 0.000 0.264 343 P C -0.452 177.013 177.300 0.275 0.000 1.183 343 P CA 0.413 63.699 63.100 0.310 0.000 0.763 343 P CB 0.626 32.457 31.700 0.218 0.000 0.807 344 R N 2.226 122.937 120.500 0.353 0.000 2.513 344 R HA 0.236 4.579 4.340 0.005 0.000 0.301 344 R C -0.144 176.279 176.300 0.206 0.000 0.968 344 R CA -0.810 55.434 56.100 0.240 0.000 0.872 344 R CB 1.910 32.342 30.300 0.219 0.000 1.177 344 R HN 0.538 nan 8.270 nan 0.000 0.444 345 E N 5.262 125.546 120.200 0.141 0.000 2.366 345 E HA 0.078 4.430 4.350 0.005 0.000 0.266 345 E C -1.895 174.717 176.600 0.020 0.000 1.015 345 E CA -1.444 55.006 56.400 0.084 0.000 0.906 345 E CB 0.741 30.488 29.700 0.078 0.000 0.979 345 E HN 0.191 nan 8.360 nan 0.000 0.443 346 P HA 0.014 nan 4.420 nan 0.000 0.275 346 P C -1.263 175.975 177.300 -0.104 0.000 1.228 346 P CA 0.025 63.087 63.100 -0.063 0.000 0.786 346 P CB 0.733 32.250 31.700 -0.306 0.000 0.927 347 Q N 0.730 120.459 119.800 -0.118 0.000 2.307 347 Q HA 0.475 4.818 4.340 0.005 0.000 0.262 347 Q C -0.806 174.880 176.000 -0.524 0.000 0.961 347 Q CA -0.916 54.692 55.803 -0.325 0.000 0.882 347 Q CB 1.836 30.423 28.738 -0.252 0.000 1.264 347 Q HN 0.206 nan 8.270 nan 0.000 0.446 348 V N 3.884 123.423 119.914 -0.625 0.000 2.334 348 V HA 0.349 4.472 4.120 0.005 0.000 0.281 348 V C -1.238 174.546 176.094 -0.516 0.000 1.016 348 V CA -0.753 61.249 62.300 -0.496 0.000 0.832 348 V CB 0.050 31.676 31.823 -0.327 0.000 0.999 348 V HN 0.612 nan 8.190 nan 0.000 0.439 349 Y N 2.147 122.428 120.300 -0.031 0.000 2.364 349 Y HA 0.612 5.164 4.550 0.005 0.000 0.340 349 Y C 0.791 176.715 175.900 0.040 0.000 0.975 349 Y CA -1.075 57.029 58.100 0.006 0.000 1.089 349 Y CB 1.963 40.432 38.460 0.016 0.000 1.192 349 Y HN 0.672 nan 8.280 nan 0.000 0.454 350 T N 1.864 116.549 114.554 0.219 0.000 2.907 350 T HA 0.827 5.180 4.350 0.005 0.000 0.284 350 T C -0.733 174.095 174.700 0.214 0.000 1.004 350 T CA -0.759 61.473 62.100 0.220 0.000 1.063 350 T CB 0.773 69.779 68.868 0.229 0.000 0.992 350 T HN 0.534 nan 8.240 nan 0.000 0.483 351 L N 3.602 124.944 121.223 0.198 0.000 2.439 351 L HA 0.488 4.830 4.340 0.005 0.000 0.270 351 L C -2.320 174.561 176.870 0.019 0.000 0.972 351 L CA -2.439 52.475 54.840 0.122 0.000 0.836 351 L CB 2.556 44.690 42.059 0.124 0.000 1.255 351 L HN 0.532 nan 8.230 nan 0.000 0.404 352 P HA 0.207 nan 4.420 nan 0.000 0.272 352 P C -2.622 174.519 177.300 -0.266 0.000 1.240 352 P CA -1.210 61.755 63.100 -0.224 0.000 0.791 352 P CB -0.170 31.581 31.700 0.086 0.000 0.978 353 P HA -0.006 nan 4.420 nan 0.000 0.270 353 P C 0.259 177.467 177.300 -0.154 0.000 1.223 353 P CA 0.098 63.002 63.100 -0.327 0.000 0.785 353 P CB 0.354 31.777 31.700 -0.462 0.000 0.923 354 S N 0.451 116.086 115.700 -0.108 0.000 2.579 354 S HA 0.264 4.737 4.470 0.005 0.000 0.275 354 S C 1.865 176.448 174.600 -0.028 0.000 1.345 354 S CA 0.275 58.444 58.200 -0.052 0.000 1.031 354 S CB 0.326 63.497 63.200 -0.049 0.000 0.892 354 S HN 0.571 nan 8.310 nan 0.000 0.529 355 R N 1.917 122.417 120.500 -0.000 0.000 2.096 355 R HA -0.021 4.321 4.340 0.005 0.000 0.235 355 R C 2.210 178.513 176.300 0.005 0.000 1.127 355 R CA 2.199 58.310 56.100 0.018 0.000 0.968 355 R CB -1.953 nan 30.300 nan 0.000 0.861 355 R HN 0.825 nan 8.270 nan 0.000 0.440 356 E N -0.123 120.073 120.200 -0.008 0.000 2.409 356 E HA -0.109 4.243 4.350 0.005 0.000 0.198 356 E C 1.672 178.259 176.600 -0.021 0.000 1.024 356 E CA 0.916 57.309 56.400 -0.012 0.000 0.861 356 E CB 0.091 29.782 29.700 -0.015 0.000 0.788 356 E HN 0.871 nan 8.360 nan 0.000 0.521 357 E N -0.693 119.486 120.200 -0.034 0.000 2.340 357 E HA 0.107 4.460 4.350 0.005 0.000 0.194 357 E C 1.614 178.190 176.600 -0.039 0.000 0.996 357 E CA 0.008 56.378 56.400 -0.049 0.000 0.869 357 E CB 0.026 29.676 29.700 -0.082 0.000 0.835 357 E HN 0.294 nan 8.360 nan 0.000 0.493 358 M N 0.398 119.986 119.600 -0.019 0.000 2.776 358 M HA -0.026 4.457 4.480 0.005 0.000 0.233 358 M C 1.521 177.830 176.300 0.016 0.000 1.078 358 M CA 1.239 56.546 55.300 0.011 0.000 1.058 358 M CB 0.230 32.862 32.600 0.054 0.000 1.611 358 M HN 0.166 nan 8.290 nan 0.000 0.541 359 T N -1.917 112.638 114.554 0.002 0.000 3.086 359 T HA 0.123 4.476 4.350 0.005 0.000 0.250 359 T C 0.913 175.612 174.700 -0.002 0.000 1.074 359 T CA 0.231 62.333 62.100 0.004 0.000 0.988 359 T CB 0.288 69.156 68.868 -0.000 0.000 0.988 359 T HN -0.013 nan 8.240 nan 0.000 0.530 360 K N 0.792 121.186 120.400 -0.009 0.000 2.132 360 K HA 0.347 4.669 4.320 0.005 0.000 0.241 360 K C 0.257 176.852 176.600 -0.009 0.000 1.000 360 K CA -0.627 55.651 56.287 -0.015 0.000 0.911 360 K CB 0.917 33.399 32.500 -0.030 0.000 1.093 360 K HN 0.134 nan 8.250 nan 0.000 0.460 361 N N 0.144 118.838 118.700 -0.010 0.000 2.494 361 N HA -0.073 4.670 4.740 0.005 0.000 0.182 361 N C -0.394 175.109 175.510 -0.011 0.000 1.076 361 N CA 0.546 53.594 53.050 -0.004 0.000 0.908 361 N CB 0.422 38.907 38.487 -0.003 0.000 0.967 361 N HN 0.272 nan 8.380 nan 0.000 0.449 362 Q N 0.499 120.281 119.800 -0.031 0.000 2.315 362 Q HA 0.357 4.700 4.340 0.005 0.000 0.273 362 Q C -1.080 174.865 176.000 -0.092 0.000 1.053 362 Q CA -0.685 55.085 55.803 -0.056 0.000 0.817 362 Q CB 2.954 31.656 28.738 -0.060 0.000 1.326 362 Q HN -0.049 nan 8.270 nan 0.000 0.423 363 V N -1.473 118.356 119.914 -0.142 0.000 3.234 363 V HA 0.779 4.902 4.120 0.005 0.000 0.317 363 V C -0.351 175.572 176.094 -0.284 0.000 1.147 363 V CA -0.668 61.503 62.300 -0.215 0.000 1.037 363 V CB 2.063 33.710 31.823 -0.293 0.000 1.148 363 V HN 0.663 nan 8.190 nan 0.000 0.455 364 S N 1.696 117.202 115.700 -0.323 0.000 2.596 364 S HA 0.685 5.158 4.470 0.005 0.000 0.318 364 S C -0.611 173.741 174.600 -0.414 0.000 1.097 364 S CA -0.464 57.542 58.200 -0.323 0.000 1.080 364 S CB 0.790 63.864 63.200 -0.210 0.000 0.991 364 S HN 0.641 nan 8.310 nan 0.000 0.471 365 L N 3.212 124.131 121.223 -0.506 0.000 2.264 365 L HA 0.495 4.838 4.340 0.005 0.000 0.289 365 L C 0.165 176.887 176.870 -0.246 0.000 1.044 365 L CA -0.390 54.145 54.840 -0.509 0.000 0.807 365 L CB 1.167 42.769 42.059 -0.762 0.000 1.192 365 L HN 0.469 nan 8.230 nan 0.000 0.425 366 T N 1.618 116.178 114.554 0.011 0.000 2.859 366 T HA 0.325 4.678 4.350 0.005 0.000 0.281 366 T C -0.759 174.194 174.700 0.421 0.000 1.005 366 T CA -0.344 61.898 62.100 0.236 0.000 1.025 366 T CB 1.691 70.664 68.868 0.175 0.000 0.977 366 T HN 0.637 nan 8.240 nan 0.000 0.458 367 c N 5.068 123.957 118.600 0.482 0.000 2.346 367 c HA 0.740 5.313 4.570 0.005 0.000 0.326 367 c C -0.745 173.461 174.090 0.194 0.000 1.224 367 c CA -0.947 55.542 56.329 0.266 0.000 1.408 367 c CB -0.771 41.739 42.510 0.001 0.000 2.089 367 c HN 0.854 nan 8.230 nan 0.000 0.456 368 L N 7.692 128.984 121.223 0.116 0.000 2.282 368 L HA 0.779 5.122 4.340 0.005 0.000 0.288 368 L C -0.742 176.082 176.870 -0.077 0.000 1.033 368 L CA 0.195 54.991 54.840 -0.075 0.000 0.807 368 L CB 1.486 43.525 42.059 -0.033 0.000 1.209 368 L HN 0.522 nan 8.230 nan 0.000 0.423 369 V N 5.912 125.788 119.914 -0.062 0.000 2.376 369 V HA 0.575 4.698 4.120 0.005 0.000 0.287 369 V C -0.242 175.995 176.094 0.238 0.000 1.015 369 V CA -0.656 61.642 62.300 -0.003 0.000 0.834 369 V CB 1.071 32.844 31.823 -0.083 0.000 1.001 369 V HN 0.886 nan 8.190 nan 0.000 0.428 370 K N 2.145 122.660 120.400 0.192 0.000 2.433 370 K HA 0.858 5.181 4.320 0.005 0.000 0.252 370 K C 0.602 177.330 176.600 0.214 0.000 1.015 370 K CA -0.402 56.029 56.287 0.240 0.000 0.860 370 K CB 1.956 34.511 32.500 0.091 0.000 1.359 370 K HN 0.982 nan 8.250 nan 0.000 0.452 371 G N 0.534 109.400 108.800 0.109 0.000 2.198 371 G HA2 -0.266 3.697 3.960 0.005 0.000 0.260 371 G HA3 -0.266 3.697 3.960 0.005 0.000 0.260 371 G C -0.384 174.593 174.900 0.129 0.000 1.025 371 G CA 0.855 46.001 45.100 0.076 0.000 0.769 371 G HN 0.636 nan 8.290 nan 0.000 0.507 372 F N -1.814 118.174 119.950 0.064 0.000 2.523 372 F HA 0.897 5.427 4.527 0.004 0.000 0.329 372 F C -0.330 175.641 175.800 0.285 0.000 1.061 372 F CA -2.588 55.412 58.000 -0.000 0.000 0.967 372 F CB 1.430 40.207 39.000 -0.372 0.000 1.218 372 F HN 0.152 nan 8.300 nan 0.000 0.480 373 Y N 1.478 122.020 120.300 0.404 0.000 2.474 373 Y HA 0.455 5.008 4.550 0.004 0.000 0.326 373 Y C -2.962 173.216 175.900 0.464 0.000 1.160 373 Y CA -2.062 56.294 58.100 0.428 0.000 1.056 373 Y CB 2.312 40.935 38.460 0.271 0.000 1.330 373 Y HN 0.431 nan 8.280 nan 0.000 0.447 374 P HA 0.115 nan 4.420 nan 0.000 0.302 374 P C 0.212 177.390 177.300 -0.203 0.000 1.301 374 P CA 0.509 63.182 63.100 -0.711 0.000 0.745 374 P CB 0.612 32.039 31.700 -0.455 0.000 1.331 375 S N -2.509 112.839 115.700 -0.587 0.000 2.562 375 S HA -0.004 4.468 4.470 0.005 0.000 0.221 375 S C 0.290 174.858 174.600 -0.053 0.000 0.975 375 S CA 0.217 58.114 58.200 -0.505 0.000 0.918 375 S CB -0.963 61.446 63.200 -1.320 0.000 0.772 375 S HN 0.246 nan 8.310 nan 0.000 0.531 376 D N 1.983 122.345 120.400 -0.064 0.000 2.412 376 D HA 0.388 5.030 4.640 0.005 0.000 0.257 376 D C -0.262 176.033 176.300 -0.008 0.000 1.217 376 D CA 0.582 54.557 54.000 -0.041 0.000 0.897 376 D CB 0.592 41.373 40.800 -0.032 0.000 1.132 376 D HN 0.459 nan 8.370 nan 0.000 0.493 377 I N 0.028 120.569 120.570 -0.047 0.000 2.947 377 I HA 0.516 4.689 4.170 0.005 0.000 0.301 377 I C -1.876 174.176 176.117 -0.109 0.000 1.453 377 I CA -0.694 60.546 61.300 -0.100 0.000 0.984 377 I CB 1.835 39.632 38.000 -0.337 0.000 1.333 377 I HN 0.361 nan 8.210 nan 0.000 0.475 378 A N 5.413 128.162 122.820 -0.119 0.000 2.374 378 A HA 0.807 5.130 4.320 0.005 0.000 0.305 378 A C -1.836 175.676 177.584 -0.120 0.000 1.053 378 A CA -0.458 51.530 52.037 -0.082 0.000 0.726 378 A CB 1.766 20.739 19.000 -0.046 0.000 1.229 378 A HN 0.388 nan 8.150 nan 0.000 0.431 379 V N 2.510 122.371 119.914 -0.089 0.000 2.588 379 V HA 0.591 4.714 4.120 0.005 0.000 0.304 379 V C -0.318 175.689 176.094 -0.144 0.000 1.042 379 V CA -0.395 61.806 62.300 -0.164 0.000 0.877 379 V CB 1.572 33.304 31.823 -0.151 0.000 0.996 379 V HN 1.032 nan 8.190 nan 0.000 0.425 380 E N 2.536 122.547 120.200 -0.314 0.000 2.429 380 E HA 0.565 4.918 4.350 0.005 0.000 0.276 380 E C -1.847 174.407 176.600 -0.576 0.000 0.953 380 E CA -0.785 55.406 56.400 -0.349 0.000 0.787 380 E CB 2.745 32.405 29.700 -0.067 0.000 1.307 380 E HN 0.552 nan 8.360 nan 0.000 0.458 381 W N 0.513 121.517 121.300 -0.492 0.000 2.844 381 W HA 0.450 5.111 4.660 0.002 0.000 0.340 381 W C -0.345 176.145 176.519 -0.048 0.000 1.093 381 W CA -0.256 56.932 57.345 -0.262 0.000 1.212 381 W CB 1.934 31.194 29.460 -0.333 0.000 1.422 381 W HN 0.331 nan 8.180 nan 0.000 0.515 382 E N 0.385 120.786 120.200 0.336 0.000 2.392 382 E HA 0.245 4.597 4.350 0.005 0.000 0.279 382 E C -0.163 176.574 176.600 0.228 0.000 0.964 382 E CA -0.521 56.019 56.400 0.233 0.000 0.777 382 E CB 2.522 32.301 29.700 0.132 0.000 1.249 382 E HN 0.261 nan 8.360 nan 0.000 0.449 383 S N 1.480 117.224 115.700 0.074 0.000 2.510 383 S HA 0.139 4.612 4.470 0.005 0.000 0.230 383 S C 0.546 175.030 174.600 -0.194 0.000 1.066 383 S CA 0.953 59.003 58.200 -0.249 0.000 0.941 383 S CB 0.149 63.092 63.200 -0.429 0.000 0.829 383 S HN 0.539 nan 8.310 nan 0.000 0.530 384 N N -0.906 117.741 118.700 -0.088 0.000 2.374 384 N HA 0.371 5.114 4.740 0.005 0.000 0.127 384 N C 1.262 176.765 175.510 -0.011 0.000 1.501 384 N CA 0.217 53.231 53.050 -0.059 0.000 1.119 384 N CB -0.178 38.276 38.487 -0.056 0.000 1.122 384 N HN 0.262 nan 8.380 nan 0.000 0.346 385 G N -1.014 107.786 108.800 -0.001 0.000 2.939 385 G HA2 0.215 4.178 3.960 0.005 0.000 0.216 385 G HA3 0.215 4.178 3.960 0.005 0.000 0.216 385 G C 0.197 175.115 174.900 0.030 0.000 1.125 385 G CA 0.194 45.302 45.100 0.014 0.000 0.766 385 G HN 0.463 nan 8.290 nan 0.000 0.541 386 Q N 0.694 120.514 119.800 0.033 0.000 2.227 386 Q HA 0.695 5.037 4.340 0.005 0.000 0.245 386 Q C -2.943 173.110 176.000 0.089 0.000 0.926 386 Q CA -2.003 53.832 55.803 0.054 0.000 0.895 386 Q CB 0.591 nan 28.738 nan 0.000 1.230 386 Q HN 0.143 nan 8.270 nan 0.000 0.450 387 P HA 0.209 nan 4.420 nan 0.000 0.282 387 P C -0.862 176.559 177.300 0.202 0.000 1.262 387 P CA -0.370 62.828 63.100 0.163 0.000 0.773 387 P CB 0.892 32.686 31.700 0.156 0.000 0.879 388 E N 1.840 122.202 120.200 0.269 0.000 2.259 388 E HA 0.059 4.412 4.350 0.005 0.000 0.281 388 E C 0.723 177.543 176.600 0.365 0.000 1.037 388 E CA 0.091 56.666 56.400 0.290 0.000 0.854 388 E CB 0.522 30.417 29.700 0.325 0.000 1.051 388 E HN 0.286 nan 8.360 nan 0.000 0.409 389 N N 2.231 121.084 118.700 0.255 0.000 2.409 389 N HA -0.070 4.673 4.740 0.005 0.000 0.174 389 N C 0.892 176.467 175.510 0.108 0.000 1.037 389 N CA -0.014 53.158 53.050 0.204 0.000 0.898 389 N CB -0.025 38.519 38.487 0.095 0.000 1.010 389 N HN 0.476 nan 8.380 nan 0.000 0.445 390 N N 0.915 119.678 118.700 0.105 0.000 3.103 390 N HA 0.053 4.796 4.740 0.005 0.000 0.305 390 N C -1.311 174.230 175.510 0.053 0.000 1.232 390 N CA -0.242 52.821 53.050 0.021 0.000 1.190 390 N CB -0.317 38.167 38.487 -0.004 0.000 1.461 390 N HN 0.555 nan 8.380 nan 0.000 0.538 391 Y N -0.779 119.508 120.300 -0.023 0.000 2.581 391 Y HA 0.642 5.195 4.550 0.005 0.000 0.345 391 Y C -1.384 174.544 175.900 0.046 0.000 1.036 391 Y CA -1.260 56.826 58.100 -0.024 0.000 1.042 391 Y CB 1.130 39.604 38.460 0.024 0.000 1.289 391 Y HN -0.205 nan 8.280 nan 0.000 0.471 392 K N 1.589 122.117 120.400 0.214 0.000 2.468 392 K HA 0.525 4.848 4.320 0.005 0.000 0.252 392 K C -1.531 175.228 176.600 0.265 0.000 0.932 392 K CA -0.759 55.608 56.287 0.133 0.000 0.794 392 K CB 2.400 34.931 32.500 0.051 0.000 1.241 392 K HN 0.925 nan 8.250 nan 0.000 0.428 393 T N 1.362 116.057 114.554 0.234 0.000 2.807 393 T HA 0.289 4.642 4.350 0.005 0.000 0.279 393 T C 0.248 175.043 174.700 0.158 0.000 0.993 393 T CA -0.621 61.622 62.100 0.237 0.000 0.970 393 T CB 1.372 70.382 68.868 0.237 0.000 0.950 393 T HN 0.668 nan 8.240 nan 0.000 0.441 394 T N 1.949 116.606 114.554 0.171 0.000 2.813 394 T HA 0.428 4.781 4.350 0.005 0.000 0.297 394 T C -2.403 172.353 174.700 0.094 0.000 1.036 394 T CA -1.406 60.770 62.100 0.127 0.000 1.044 394 T CB 0.174 69.136 68.868 0.156 0.000 0.993 394 T HN 0.287 nan 8.240 nan 0.000 0.535 395 P HA 0.344 nan 4.420 nan 0.000 0.276 395 P C -2.603 174.708 177.300 0.017 0.000 1.244 395 P CA -1.876 61.245 63.100 0.035 0.000 0.801 395 P CB -0.398 31.315 31.700 0.022 0.000 1.006 396 P HA 0.053 nan 4.420 nan 0.000 0.269 396 P C -0.665 176.622 177.300 -0.022 0.000 1.209 396 P CA 0.250 63.371 63.100 0.035 0.000 0.776 396 P CB 0.476 32.197 31.700 0.034 0.000 0.876 397 V N 3.416 123.202 119.914 -0.214 0.000 2.656 397 V HA 0.173 4.296 4.120 0.005 0.000 0.307 397 V C 0.278 176.259 176.094 -0.188 0.000 1.051 397 V CA -1.049 61.084 62.300 -0.277 0.000 0.893 397 V CB 1.812 33.224 31.823 -0.685 0.000 0.999 397 V HN 0.408 nan 8.190 nan 0.000 0.426 398 L N 4.256 125.403 121.223 -0.127 0.000 2.477 398 L HA 0.320 4.663 4.340 0.005 0.000 0.272 398 L C 0.261 177.041 176.870 -0.149 0.000 1.157 398 L CA 0.890 55.488 54.840 -0.403 0.000 0.889 398 L CB 0.156 42.025 42.059 -0.317 0.000 1.158 398 L HN 0.695 nan 8.230 nan 0.000 0.473 399 D N 1.433 121.758 120.400 -0.124 0.000 2.451 399 D HA 0.160 4.803 4.640 0.005 0.000 0.259 399 D C 1.079 177.356 176.300 -0.037 0.000 1.201 399 D CA 0.512 54.547 54.000 0.058 0.000 1.028 399 D CB 1.723 42.584 40.800 0.102 0.000 1.095 399 D HN 0.674 nan 8.370 nan 0.000 0.539 400 S N -0.183 115.509 115.700 -0.012 0.000 2.419 400 S HA -0.205 4.268 4.470 0.005 0.000 0.233 400 S C 0.880 175.450 174.600 -0.051 0.000 1.016 400 S CA 1.167 59.349 58.200 -0.030 0.000 0.974 400 S CB -0.215 62.974 63.200 -0.019 0.000 0.786 400 S HN 0.559 nan 8.310 nan 0.000 0.492 401 D N 0.091 120.455 120.400 -0.060 0.000 2.358 401 D HA 0.359 5.002 4.640 0.005 0.000 0.224 401 D C 1.287 177.527 176.300 -0.101 0.000 1.123 401 D CA 0.331 54.291 54.000 -0.067 0.000 0.833 401 D CB -0.430 40.340 40.800 -0.050 0.000 0.946 401 D HN 0.499 nan 8.370 nan 0.000 0.505 402 G N -0.010 108.706 108.800 -0.141 0.000 2.199 402 G HA2 -0.304 3.659 3.960 0.005 0.000 0.254 402 G HA3 -0.304 3.659 3.960 0.005 0.000 0.254 402 G C 0.543 175.302 174.900 -0.236 0.000 0.982 402 G CA 0.461 45.446 45.100 -0.191 0.000 0.632 402 G HN 0.815 nan 8.290 nan 0.000 0.529 403 S N -0.469 115.116 115.700 -0.192 0.000 2.686 403 S HA 0.838 5.310 4.470 0.005 0.000 0.270 403 S C -0.161 174.184 174.600 -0.425 0.000 1.194 403 S CA -0.639 57.477 58.200 -0.139 0.000 0.990 403 S CB 1.497 64.667 63.200 -0.050 0.000 1.029 403 S HN 0.441 nan 8.310 nan 0.000 0.560 404 F N 0.437 120.145 119.950 -0.404 0.000 2.556 404 F HA 0.767 5.297 4.527 0.004 0.000 0.327 404 F C -0.169 175.153 175.800 -0.797 0.000 1.059 404 F CA -0.965 56.634 58.000 -0.669 0.000 0.953 404 F CB 1.870 40.282 39.000 -0.981 0.000 1.227 404 F HN 0.770 nan 8.300 nan 0.000 0.478 405 F N 1.399 121.204 119.950 -0.242 0.000 2.685 405 F HA 0.899 5.429 4.527 0.005 0.000 0.315 405 F C -2.104 173.801 175.800 0.174 0.000 1.126 405 F CA -1.476 56.523 58.000 -0.003 0.000 0.950 405 F CB 1.406 40.380 39.000 -0.042 0.000 1.360 405 F HN 0.401 nan 8.300 nan 0.000 0.469 406 L N -0.477 120.958 121.223 0.354 0.000 2.892 406 L HA 0.718 5.061 4.340 0.005 0.000 0.269 406 L C -2.334 174.654 176.870 0.196 0.000 1.058 406 L CA -1.653 53.309 54.840 0.204 0.000 0.923 406 L CB 1.216 43.395 42.059 0.200 0.000 1.518 406 L HN 0.782 nan 8.230 nan 0.000 0.402 407 Y N -0.788 119.667 120.300 0.257 0.000 2.457 407 Y HA 0.753 5.305 4.550 0.003 0.000 0.343 407 Y C -0.170 175.851 175.900 0.202 0.000 0.994 407 Y CA -0.483 57.756 58.100 0.233 0.000 1.031 407 Y CB 2.583 41.179 38.460 0.227 0.000 1.246 407 Y HN 0.780 nan 8.280 nan 0.000 0.449 408 S N 3.246 119.184 115.700 0.397 0.000 2.478 408 S HA 0.455 4.927 4.470 0.005 0.000 0.312 408 S C -1.188 173.703 174.600 0.486 0.000 1.094 408 S CA -0.801 57.650 58.200 0.419 0.000 1.081 408 S CB 0.619 64.048 63.200 0.382 0.000 1.007 408 S HN 0.611 nan 8.310 nan 0.000 0.475 409 K N 4.516 125.120 120.400 0.340 0.000 2.339 409 K HA 0.458 4.780 4.320 0.005 0.000 0.264 409 K C -1.272 175.290 176.600 -0.063 0.000 0.986 409 K CA -0.760 55.601 56.287 0.123 0.000 0.866 409 K CB 0.855 33.386 32.500 0.050 0.000 1.103 409 K HN 0.544 nan 8.250 nan 0.000 0.441 410 L N 3.771 124.698 121.223 -0.494 0.000 2.275 410 L HA 0.392 4.735 4.340 0.005 0.000 0.288 410 L C -0.906 175.639 176.870 -0.541 0.000 1.046 410 L CA 0.352 54.714 54.840 -0.796 0.000 0.805 410 L CB 1.734 42.660 42.059 -1.887 0.000 1.193 410 L HN 0.526 nan 8.230 nan 0.000 0.426 411 T N 5.733 120.086 114.554 -0.335 0.000 2.770 411 T HA 0.583 4.936 4.350 0.005 0.000 0.297 411 T C -0.406 174.149 174.700 -0.242 0.000 0.997 411 T CA -0.333 61.610 62.100 -0.261 0.000 0.949 411 T CB 0.752 69.530 68.868 -0.149 0.000 0.941 411 T HN 0.598 nan 8.240 nan 0.000 0.457 412 V N 0.565 120.306 119.914 -0.289 0.000 2.864 412 V HA 0.652 4.774 4.120 0.005 0.000 0.314 412 V C -0.445 175.593 176.094 -0.093 0.000 1.073 412 V CA -1.413 60.769 62.300 -0.197 0.000 0.956 412 V CB 1.621 33.227 31.823 -0.362 0.000 1.023 412 V HN 0.648 nan 8.190 nan 0.000 0.435 413 D N 1.941 122.337 120.400 -0.007 0.000 2.488 413 D HA 0.146 4.789 4.640 0.005 0.000 0.238 413 D C 1.294 177.624 176.300 0.050 0.000 1.138 413 D CA 0.747 54.759 54.000 0.019 0.000 0.873 413 D CB 1.484 42.311 40.800 0.045 0.000 1.183 413 D HN 0.768 nan 8.370 nan 0.000 0.458 414 K N 1.957 122.382 120.400 0.041 0.000 2.059 414 K HA -0.246 4.077 4.320 0.005 0.000 0.212 414 K C 2.109 178.793 176.600 0.139 0.000 1.050 414 K CA 2.047 58.384 56.287 0.084 0.000 0.927 414 K CB -0.917 31.616 32.500 0.056 0.000 0.714 414 K HN 0.630 nan 8.250 nan 0.000 0.447 415 S N 0.461 116.219 115.700 0.098 0.000 2.365 415 S HA -0.243 4.230 4.470 0.005 0.000 0.225 415 S C 2.230 176.901 174.600 0.118 0.000 1.039 415 S CA 1.666 59.921 58.200 0.091 0.000 1.033 415 S CB -0.665 62.573 63.200 0.064 0.000 0.887 415 S HN 0.669 nan 8.310 nan 0.000 0.447 416 R N -0.001 120.593 120.500 0.156 0.000 2.080 416 R HA -0.064 4.278 4.340 0.005 0.000 0.236 416 R C 2.277 178.744 176.300 0.279 0.000 1.137 416 R CA 1.622 57.851 56.100 0.215 0.000 0.943 416 R CB -0.579 29.901 30.300 0.300 0.000 0.846 416 R HN 0.718 nan 8.270 nan 0.000 0.431 417 W N 2.281 123.650 121.300 0.116 0.000 2.392 417 W HA -0.201 4.463 4.660 0.006 0.000 0.279 417 W C 1.068 177.636 176.519 0.082 0.000 1.225 417 W CA 1.381 58.790 57.345 0.108 0.000 1.233 417 W CB 0.072 29.528 29.460 -0.007 0.000 1.122 417 W HN 0.269 nan 8.180 nan 0.000 0.561 418 Q N -0.061 119.751 119.800 0.020 0.000 2.269 418 Q HA -0.131 4.212 4.340 0.005 0.000 0.201 418 Q C 1.966 177.898 176.000 -0.113 0.000 0.946 418 Q CA 0.801 56.548 55.803 -0.093 0.000 0.877 418 Q CB -0.453 28.301 28.738 0.028 0.000 0.963 418 Q HN 0.422 nan 8.270 nan 0.000 0.472 419 Q N 0.061 119.835 119.800 -0.044 0.000 2.557 419 Q HA -0.003 4.340 4.340 0.005 0.000 0.217 419 Q C 0.600 176.551 176.000 -0.080 0.000 0.978 419 Q CA 0.499 56.278 55.803 -0.039 0.000 0.950 419 Q CB 0.117 28.860 28.738 0.008 0.000 0.991 419 Q HN 0.573 nan 8.270 nan 0.000 0.533 420 G N 1.444 110.145 108.800 -0.166 0.000 2.143 420 G HA2 -0.292 3.671 3.960 0.005 0.000 0.248 420 G HA3 -0.292 3.671 3.960 0.005 0.000 0.248 420 G C -0.289 174.535 174.900 -0.126 0.000 0.991 420 G CA -0.015 44.969 45.100 -0.193 0.000 0.689 420 G HN 0.452 nan 8.290 nan 0.000 0.522 421 N N -0.352 118.318 118.700 -0.049 0.000 2.458 421 N HA 0.314 5.057 4.740 0.005 0.000 0.258 421 N C 0.226 175.703 175.510 -0.055 0.000 1.219 421 N CA -0.078 52.929 53.050 -0.071 0.000 0.902 421 N CB 1.209 39.664 38.487 -0.053 0.000 1.076 421 N HN 0.065 nan 8.380 nan 0.000 0.455 422 V N 3.961 123.777 119.914 -0.162 0.000 2.406 422 V HA 0.295 4.418 4.120 0.005 0.000 0.272 422 V C -0.278 175.729 176.094 -0.144 0.000 1.043 422 V CA -0.205 62.077 62.300 -0.031 0.000 0.915 422 V CB -0.207 31.604 31.823 -0.019 0.000 0.988 422 V HN 0.447 nan 8.190 nan 0.000 0.466 423 F N 1.993 122.084 119.950 0.235 0.000 2.483 423 F HA 0.681 5.209 4.527 0.002 0.000 0.329 423 F C 0.668 176.659 175.800 0.319 0.000 1.064 423 F CA -0.320 57.855 58.000 0.291 0.000 0.986 423 F CB 2.134 41.326 39.000 0.321 0.000 1.218 423 F HN 0.351 nan 8.300 nan 0.000 0.484 424 S N 0.605 116.599 115.700 0.491 0.000 2.547 424 S HA 0.372 4.845 4.470 0.005 0.000 0.281 424 S C -1.508 173.062 174.600 -0.050 0.000 1.118 424 S CA -0.659 57.671 58.200 0.217 0.000 0.947 424 S CB 1.709 64.971 63.200 0.102 0.000 1.053 424 S HN 0.764 nan 8.310 nan 0.000 0.482 425 c N 3.797 122.138 118.600 -0.431 0.000 2.255 425 c HA 0.720 5.293 4.570 0.005 0.000 0.326 425 c C 0.238 173.987 174.090 -0.568 0.000 1.258 425 c CA -0.246 55.517 56.329 -0.943 0.000 1.676 425 c CB -0.970 40.914 42.510 -1.045 0.000 2.314 425 c HN 0.827 nan 8.230 nan 0.000 0.509 426 S N 4.106 119.484 115.700 -0.537 0.000 2.462 426 S HA 0.700 5.173 4.470 0.005 0.000 0.294 426 S C -0.666 173.658 174.600 -0.461 0.000 1.144 426 S CA -0.524 57.397 58.200 -0.465 0.000 1.088 426 S CB 1.513 64.564 63.200 -0.249 0.000 1.009 426 S HN 0.686 nan 8.310 nan 0.000 0.484 427 V N 4.435 124.039 119.914 -0.518 0.000 2.577 427 V HA 0.465 4.587 4.120 0.005 0.000 0.303 427 V C -0.577 175.337 176.094 -0.300 0.000 1.042 427 V CA -0.528 61.546 62.300 -0.378 0.000 0.872 427 V CB 1.653 33.254 31.823 -0.369 0.000 0.998 427 V HN 0.859 nan 8.190 nan 0.000 0.423 428 M N 4.686 124.191 119.600 -0.158 0.000 2.227 428 M HA 0.618 5.100 4.480 0.005 0.000 0.335 428 M C -0.941 175.356 176.300 -0.004 0.000 1.053 428 M CA -0.360 54.926 55.300 -0.024 0.000 0.973 428 M CB 1.619 34.242 32.600 0.039 0.000 1.623 428 M HN 0.869 nan 8.290 nan 0.000 0.434 429 H N 0.008 119.024 119.070 -0.090 0.000 3.064 429 H HA 0.148 4.707 4.556 0.005 0.000 0.352 429 H C 0.164 175.425 175.328 -0.113 0.000 1.260 429 H CA -0.384 55.589 56.048 -0.125 0.000 1.160 429 H CB 1.878 31.546 29.762 -0.157 0.000 1.879 429 H HN 0.803 nan 8.280 nan 0.000 0.544 430 E N 2.569 122.379 120.200 -0.649 0.000 2.097 430 E HA -0.196 4.157 4.350 0.005 0.000 0.196 430 E C 1.025 177.622 176.600 -0.005 0.000 1.000 430 E CA 1.482 57.597 56.400 -0.475 0.000 0.804 430 E CB -0.081 29.370 29.700 -0.414 0.000 0.740 430 E HN 0.593 nan 8.360 nan 0.000 0.454 431 A N 0.474 123.449 122.820 0.257 0.000 2.278 431 A HA 0.199 4.522 4.320 0.005 0.000 0.212 431 A C 0.671 178.409 177.584 0.257 0.000 1.213 431 A CA -0.110 52.114 52.037 0.311 0.000 0.840 431 A CB -0.008 19.217 19.000 0.374 0.000 0.866 431 A HN 0.115 nan 8.150 nan 0.000 0.489 432 L N -1.231 120.153 121.223 0.269 0.000 2.360 432 L HA 0.269 4.612 4.340 0.005 0.000 0.271 432 L C 1.856 178.867 176.870 0.235 0.000 1.057 432 L CA -0.924 54.044 54.840 0.214 0.000 0.803 432 L CB 0.595 42.759 42.059 0.175 0.000 1.207 432 L HN 0.478 nan 8.230 nan 0.000 0.445 433 H N 2.852 121.992 119.070 0.117 0.000 2.606 433 H HA -0.268 4.291 4.556 0.005 0.000 0.269 433 H C 0.422 175.775 175.328 0.041 0.000 1.064 433 H CA 2.571 58.665 56.048 0.077 0.000 1.239 433 H CB 0.190 29.989 29.762 0.062 0.000 1.632 433 H HN 0.633 nan 8.280 nan 0.000 0.789 434 N N 0.136 119.019 118.700 0.305 0.000 2.758 434 N HA 0.050 4.792 4.740 0.005 0.000 0.293 434 N C -0.807 174.782 175.510 0.131 0.000 1.273 434 N CA 0.086 53.191 53.050 0.090 0.000 1.022 434 N CB -0.100 38.491 38.487 0.174 0.000 1.334 434 N HN 0.493 nan 8.380 nan 0.000 0.519 435 H N -0.927 118.223 119.070 0.133 0.000 2.776 435 H HA -0.279 4.280 4.556 0.004 0.000 0.300 435 H C -1.050 174.399 175.328 0.201 0.000 1.161 435 H CA 0.567 56.691 56.048 0.126 0.000 1.147 435 H CB -1.282 28.531 29.762 0.084 0.000 1.366 435 H HN 0.501 nan 8.280 nan 0.000 0.397 436 Y N -0.708 119.681 120.300 0.148 0.000 2.604 436 Y HA 0.522 5.075 4.550 0.004 0.000 0.331 436 Y C -1.008 174.913 175.900 0.036 0.000 1.158 436 Y CA -0.084 58.057 58.100 0.068 0.000 1.056 436 Y CB 2.213 40.702 38.460 0.049 0.000 1.330 436 Y HN 0.114 nan 8.280 nan 0.000 0.457 437 T N 3.693 117.883 114.554 -0.606 0.000 2.786 437 T HA 0.433 4.785 4.350 0.005 0.000 0.316 437 T C -2.297 171.962 174.700 -0.736 0.000 1.503 437 T CA -0.551 61.312 62.100 -0.395 0.000 1.019 437 T CB 1.768 70.520 68.868 -0.193 0.000 1.415 437 T HN 0.857 nan 8.240 nan 0.000 0.496 438 Q N 1.623 121.219 119.800 -0.340 0.000 2.418 438 Q HA 0.622 4.965 4.340 0.005 0.000 0.282 438 Q C -1.876 174.038 176.000 -0.145 0.000 1.044 438 Q CA -0.919 54.719 55.803 -0.276 0.000 0.813 438 Q CB 1.502 30.180 28.738 -0.099 0.000 1.428 438 Q HN 0.391 nan 8.270 nan 0.000 0.402 439 K N 1.418 121.733 120.400 -0.141 0.000 2.468 439 K HA 0.594 4.917 4.320 0.005 0.000 0.252 439 K C -0.918 175.687 176.600 0.008 0.000 0.932 439 K CA -0.331 55.921 56.287 -0.058 0.000 0.794 439 K CB 1.794 34.251 32.500 -0.072 0.000 1.241 439 K HN 0.836 nan 8.250 nan 0.000 0.428 440 S N 0.618 116.362 115.700 0.074 0.000 2.646 440 S HA 0.876 5.349 4.470 0.005 0.000 0.276 440 S C -0.258 174.474 174.600 0.220 0.000 1.222 440 S CA -0.548 57.739 58.200 0.146 0.000 1.014 440 S CB 0.519 63.788 63.200 0.114 0.000 0.991 440 S HN 0.610 nan 8.310 nan 0.000 0.533 441 L N 1.094 122.516 121.223 0.332 0.000 2.528 441 L HA 0.877 5.220 4.340 0.005 0.000 0.267 441 L C -0.123 177.069 176.870 0.536 0.000 0.961 441 L CA -0.743 54.355 54.840 0.430 0.000 0.866 441 L CB 0.433 nan 42.059 nan 0.000 1.248 441 L HN 0.797 nan 8.230 nan 0.000 0.404 442 S N 0.623 116.553 115.700 0.383 0.000 2.618 442 S HA 0.856 5.329 4.470 0.005 0.000 0.277 442 S C -0.773 173.701 174.600 -0.209 0.000 1.138 442 S CA -0.520 57.722 58.200 0.070 0.000 0.844 442 S CB 1.966 65.173 63.200 0.012 0.000 1.127 442 S HN 1.905 nan 8.310 nan 0.000 0.474 443 L N 2.199 122.964 121.223 -0.764 0.000 2.265 443 L HA 0.885 5.227 4.340 0.005 0.000 0.288 443 L C 0.497 177.204 176.870 -0.272 0.000 1.058 443 L CA 1.358 55.836 54.840 -0.604 0.000 0.809 443 L CB -0.468 40.960 42.059 -1.051 0.000 1.179 443 L HN 1.252 nan 8.230 nan 0.000 0.429 444 S N 3.409 119.043 115.700 -0.111 0.000 6.768 444 S HA 0.762 5.235 4.470 0.005 0.000 0.077 444 S C -0.194 174.398 174.600 -0.013 0.000 1.316 444 S CA 1.091 59.253 58.200 -0.063 0.000 1.269 444 S CB -0.944 nan 63.200 nan 0.000 1.717 444 S HN 1.858 nan 8.310 nan 0.000 0.552 445 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