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 1fc1_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 QKSLSLS 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 0.000 177.220 177.300 -0.134 0.000 1.155 238 P CA 0.000 63.053 63.100 -0.078 0.000 0.800 238 P CB 0.000 31.649 31.700 -0.084 0.000 0.726 239 S N 0.024 115.622 115.700 -0.169 0.000 2.521 239 S HA 0.684 5.154 4.470 0.000 0.000 0.295 239 S C -0.363 173.972 174.600 -0.441 0.000 1.098 239 S CA -0.732 57.277 58.200 -0.318 0.000 0.999 239 S CB 2.047 65.050 63.200 -0.329 0.000 1.034 239 S HN 0.319 nan 8.310 nan 0.000 0.483 240 V N 3.136 122.723 119.914 -0.544 0.000 2.472 240 V HA 0.580 4.700 4.120 0.000 0.000 0.290 240 V C -1.116 174.555 176.094 -0.704 0.000 1.037 240 V CA -0.486 61.514 62.300 -0.500 0.000 0.908 240 V CB 0.775 32.362 31.823 -0.393 0.000 0.985 240 V HN 0.865 nan 8.190 nan 0.000 0.454 241 F N 4.132 123.931 119.950 -0.251 0.000 2.612 241 F HA 0.492 5.019 4.527 0.000 0.000 0.332 241 F C -0.208 175.163 175.800 -0.716 0.000 1.167 241 F CA -0.426 57.307 58.000 -0.445 0.000 0.970 241 F CB 1.549 40.289 39.000 -0.435 0.000 1.234 241 F HN 0.208 nan 8.300 nan 0.000 0.453 242 L N 4.641 125.617 121.223 -0.413 0.000 2.264 242 L HA 0.468 4.808 4.340 0.000 0.000 0.289 242 L C -1.148 175.498 176.870 -0.374 0.000 1.044 242 L CA -0.479 54.177 54.840 -0.307 0.000 0.807 242 L CB 0.648 42.665 42.059 -0.070 0.000 1.192 242 L HN 0.422 nan 8.230 nan 0.000 0.425 243 F N 4.967 125.001 119.950 0.141 0.000 2.469 243 F HA 0.558 5.085 4.527 0.000 0.000 0.332 243 F C -1.918 173.896 175.800 0.023 0.000 1.103 243 F CA -3.009 55.035 58.000 0.073 0.000 0.979 243 F CB 0.897 39.918 39.000 0.034 0.000 1.137 243 F HN 0.302 nan 8.300 nan 0.000 0.463 244 P HA 0.302 nan 4.420 nan 0.000 0.278 244 P C -2.646 174.515 177.300 -0.232 0.000 1.266 244 P CA -1.628 61.443 63.100 -0.048 0.000 0.807 244 P CB -0.004 31.725 31.700 0.048 0.000 1.094 245 P HA 0.191 nan 4.420 nan 0.000 0.272 245 P C -0.572 176.500 177.300 -0.379 0.000 1.230 245 P CA -0.097 62.678 63.100 -0.542 0.000 0.788 245 P CB 0.390 31.574 31.700 -0.860 0.000 0.949 246 K N 2.826 123.062 120.400 -0.273 0.000 2.276 246 K HA 0.173 4.493 4.320 0.000 0.000 0.283 246 K C -1.554 174.935 176.600 -0.185 0.000 1.044 246 K CA -1.465 54.711 56.287 -0.185 0.000 0.944 246 K CB 0.126 32.546 32.500 -0.134 0.000 1.012 246 K HN 0.279 nan 8.250 nan 0.000 0.472 247 P HA -0.294 nan 4.420 nan 0.000 0.218 247 P C 0.996 178.243 177.300 -0.090 0.000 1.154 247 P CA 1.519 64.553 63.100 -0.110 0.000 0.872 247 P CB 0.248 31.902 31.700 -0.076 0.000 0.790 248 K N -0.596 119.765 120.400 -0.065 0.000 2.097 248 K HA -0.163 4.157 4.320 0.000 0.000 0.206 248 K C 1.570 178.161 176.600 -0.015 0.000 1.049 248 K CA 1.609 57.880 56.287 -0.027 0.000 0.933 248 K CB -0.359 32.136 32.500 -0.009 0.000 0.717 248 K HN -0.002 nan 8.250 nan 0.000 0.442 249 D N -0.362 120.006 120.400 -0.055 0.000 2.178 249 D HA -0.128 4.512 4.640 0.000 0.000 0.201 249 D C 1.821 178.108 176.300 -0.022 0.000 0.980 249 D CA 1.790 55.758 54.000 -0.053 0.000 0.842 249 D CB -0.207 40.510 40.800 -0.138 0.000 0.948 249 D HN 0.457 nan 8.370 nan 0.000 0.472 250 T N -2.176 112.330 114.554 -0.081 0.000 3.057 250 T HA 0.123 4.473 4.350 0.000 0.000 0.254 250 T C 1.905 176.709 174.700 0.174 0.000 1.094 250 T CA 0.080 62.181 62.100 0.001 0.000 1.088 250 T CB -0.123 68.643 68.868 -0.170 0.000 0.934 250 T HN 0.082 nan 8.240 nan 0.000 0.497 251 L N -0.410 120.847 121.223 0.057 0.000 2.554 251 L HA 0.481 4.821 4.340 0.000 0.000 0.225 251 L C 0.886 177.854 176.870 0.164 0.000 1.104 251 L CA 0.089 54.928 54.840 -0.001 0.000 0.866 251 L CB -0.004 41.962 42.059 -0.155 0.000 1.047 251 L HN 0.226 nan 8.230 nan 0.000 0.468 252 M N 0.329 120.009 119.600 0.133 0.000 2.066 252 M HA 0.232 4.713 4.480 0.000 0.000 0.340 252 M C 0.983 177.301 176.300 0.030 0.000 1.053 252 M CA -0.281 55.074 55.300 0.091 0.000 0.983 252 M CB 2.149 34.788 32.600 0.064 0.000 1.520 252 M HN 0.046 nan 8.290 nan 0.000 0.428 253 I N 0.487 120.972 120.570 -0.142 0.000 2.185 253 I HA -0.317 3.853 4.170 0.000 0.000 0.246 253 I C 1.955 177.936 176.117 -0.227 0.000 1.088 253 I CA 1.390 62.444 61.300 -0.409 0.000 1.347 253 I CB -0.468 37.404 38.000 -0.214 0.000 1.041 253 I HN 0.691 nan 8.210 nan 0.000 0.415 254 S N 0.294 115.953 115.700 -0.069 0.000 2.493 254 S HA -0.050 4.420 4.470 0.000 0.000 0.243 254 S C 1.012 175.640 174.600 0.047 0.000 0.991 254 S CA 0.958 59.153 58.200 -0.009 0.000 0.957 254 S CB -0.290 62.904 63.200 -0.009 0.000 0.756 254 S HN 0.396 nan 8.310 nan 0.000 0.521 255 R N 0.160 120.737 120.500 0.128 0.000 2.944 255 R HA 0.512 4.852 4.340 0.000 0.000 0.233 255 R C -0.771 175.605 176.300 0.126 0.000 1.346 255 R CA -0.535 55.637 56.100 0.120 0.000 1.082 255 R CB 0.764 31.118 30.300 0.090 0.000 1.434 255 R HN -0.085 nan 8.270 nan 0.000 0.510 256 T N 3.093 117.642 114.554 -0.009 0.000 2.991 256 T HA 0.271 4.621 4.350 0.000 0.000 0.347 256 T C -2.580 171.998 174.700 -0.205 0.000 1.122 256 T CA -1.463 60.574 62.100 -0.104 0.000 1.062 256 T CB 1.283 70.108 68.868 -0.072 0.000 1.043 256 T HN 0.293 nan 8.240 nan 0.000 0.491 257 P HA 0.254 nan 4.420 nan 0.000 0.271 257 P C -0.570 176.510 177.300 -0.366 0.000 1.220 257 P CA -0.202 62.645 63.100 -0.422 0.000 0.768 257 P CB 0.418 31.772 31.700 -0.577 0.000 0.848 258 E N 1.093 121.080 120.200 -0.355 0.000 2.313 258 E HA 0.348 4.698 4.350 0.000 0.000 0.280 258 E C -1.337 175.090 176.600 -0.289 0.000 0.898 258 E CA -1.061 55.154 56.400 -0.308 0.000 0.803 258 E CB 0.994 30.564 29.700 -0.217 0.000 1.286 258 E HN -0.057 nan 8.360 nan 0.000 0.401 259 V N 3.050 122.764 119.914 -0.334 0.000 2.427 259 V HA 0.188 4.308 4.120 0.000 0.000 0.268 259 V C -0.160 175.942 176.094 0.014 0.000 1.046 259 V CA 0.251 62.439 62.300 -0.187 0.000 0.970 259 V CB 1.067 32.735 31.823 -0.259 0.000 1.001 259 V HN 0.755 nan 8.190 nan 0.000 0.476 260 T N 4.641 119.292 114.554 0.161 0.000 2.758 260 T HA 0.261 4.611 4.350 0.000 0.000 0.285 260 T C -0.359 174.523 174.700 0.304 0.000 0.981 260 T CA -0.295 61.954 62.100 0.248 0.000 0.965 260 T CB 0.997 70.007 68.868 0.236 0.000 0.927 260 T HN 0.682 nan 8.240 nan 0.000 0.448 261 c N 4.918 123.750 118.600 0.387 0.000 2.264 261 c HA 0.685 5.255 4.570 0.000 0.000 0.324 261 c C -0.147 174.090 174.090 0.245 0.000 1.267 261 c CA -0.334 56.143 56.329 0.247 0.000 1.618 261 c CB -1.110 41.533 42.510 0.223 0.000 2.278 261 c HN 0.746 nan 8.230 nan 0.000 0.499 262 V N 7.297 127.296 119.914 0.141 0.000 2.409 262 V HA 0.438 4.558 4.120 0.000 0.000 0.291 262 V C -0.215 175.961 176.094 0.136 0.000 1.020 262 V CA -0.454 61.960 62.300 0.189 0.000 0.848 262 V CB 1.553 33.542 31.823 0.277 0.000 0.990 262 V HN 0.654 nan 8.190 nan 0.000 0.430 263 V N 6.051 126.039 119.914 0.124 0.000 2.347 263 V HA 0.543 4.663 4.120 0.000 0.000 0.280 263 V C 0.156 176.262 176.094 0.021 0.000 1.021 263 V CA -0.512 61.800 62.300 0.020 0.000 0.847 263 V CB 1.460 33.272 31.823 -0.017 0.000 0.990 263 V HN 0.751 nan 8.190 nan 0.000 0.444 264 V N 0.862 120.787 119.914 0.017 0.000 3.093 264 V HA 0.666 4.786 4.120 0.000 0.000 0.320 264 V C 0.532 176.627 176.094 0.002 0.000 1.093 264 V CA -0.703 61.613 62.300 0.026 0.000 1.016 264 V CB 1.531 33.433 31.823 0.131 0.000 1.096 264 V HN 0.814 nan 8.190 nan 0.000 0.452 265 D N -0.098 120.311 120.400 0.015 0.000 2.955 265 D HA -0.184 4.456 4.640 0.000 0.000 0.226 265 D C 1.285 177.591 176.300 0.009 0.000 1.178 265 D CA 1.158 55.167 54.000 0.015 0.000 0.808 265 D CB -0.902 39.906 40.800 0.013 0.000 1.099 265 D HN 0.563 nan 8.370 nan 0.000 0.421 266 V N 0.200 120.124 119.914 0.017 0.000 2.252 266 V HA -0.284 3.836 4.120 0.000 0.000 0.249 266 V C 1.286 177.415 176.094 0.059 0.000 1.056 266 V CA 2.075 64.391 62.300 0.027 0.000 1.022 266 V CB -0.745 31.106 31.823 0.047 0.000 0.641 266 V HN 0.894 nan 8.190 nan 0.000 0.445 267 S N -2.460 113.295 115.700 0.091 0.000 3.162 267 S HA -0.169 4.301 4.470 0.000 0.000 0.837 267 S C 0.337 175.068 174.600 0.218 0.000 1.008 267 S CA 0.211 58.459 58.200 0.079 0.000 1.262 267 S CB -1.299 61.952 63.200 0.084 0.000 0.884 267 S HN 0.505 nan 8.310 nan 0.000 0.257 268 H N 1.888 121.067 119.070 0.182 0.000 2.457 268 H HA 0.015 4.571 4.556 0.000 0.000 0.294 268 H C 1.882 177.341 175.328 0.219 0.000 1.064 268 H CA 1.892 58.085 56.048 0.242 0.000 1.330 268 H CB 0.011 29.777 29.762 0.007 0.000 1.395 268 H HN 0.793 nan 8.280 nan 0.000 0.541 269 E N 0.291 120.640 120.200 0.248 0.000 2.250 269 E HA -0.036 4.314 4.350 0.000 0.000 0.192 269 E C -0.045 176.619 176.600 0.107 0.000 0.986 269 E CA 0.468 56.958 56.400 0.151 0.000 0.849 269 E CB 0.355 30.117 29.700 0.105 0.000 0.797 269 E HN 0.332 nan 8.360 nan 0.000 0.482 270 D N 0.196 120.656 120.400 0.100 0.000 2.886 270 D HA 0.078 4.718 4.640 0.000 0.000 0.355 270 D C -2.121 174.196 176.300 0.027 0.000 1.274 270 D CA -1.272 52.758 54.000 0.050 0.000 0.836 270 D CB 0.993 41.808 40.800 0.025 0.000 1.109 270 D HN -0.027 nan 8.370 nan 0.000 0.488 271 P HA -0.106 nan 4.420 nan 0.000 0.239 271 P C -0.085 177.126 177.300 -0.149 0.000 1.184 271 P CA 0.457 63.462 63.100 -0.159 0.000 0.760 271 P CB 0.193 31.597 31.700 -0.493 0.000 0.884 272 Q N 0.634 120.390 119.800 -0.073 0.000 2.534 272 Q HA 0.227 4.567 4.340 0.000 0.000 0.223 272 Q C -0.508 175.467 176.000 -0.041 0.000 1.239 272 Q CA -0.212 55.560 55.803 -0.052 0.000 0.936 272 Q CB 0.346 29.066 28.738 -0.030 0.000 1.457 272 Q HN 0.018 nan 8.270 nan 0.000 0.547 273 V N 2.738 122.637 119.914 -0.025 0.000 2.394 273 V HA 0.323 4.443 4.120 0.000 0.000 0.282 273 V C 0.019 176.152 176.094 0.065 0.000 1.031 273 V CA -0.647 61.649 62.300 -0.007 0.000 0.881 273 V CB 1.504 33.359 31.823 0.053 0.000 0.982 273 V HN 0.480 nan 8.190 nan 0.000 0.451 274 K N 3.989 124.382 120.400 -0.012 0.000 2.358 274 K HA 0.570 4.890 4.320 0.000 0.000 0.260 274 K C -1.643 174.918 176.600 -0.064 0.000 0.956 274 K CA -0.532 55.774 56.287 0.031 0.000 0.834 274 K CB 1.092 33.580 32.500 -0.019 0.000 1.102 274 K HN 0.467 nan 8.250 nan 0.000 0.431 275 F N 2.201 122.061 119.950 -0.150 0.000 2.399 275 F HA 0.370 4.898 4.527 0.000 0.000 0.334 275 F C 0.427 176.056 175.800 -0.284 0.000 1.097 275 F CA -0.590 57.254 58.000 -0.259 0.000 1.076 275 F CB 1.345 40.210 39.000 -0.225 0.000 1.162 275 F HN 0.387 nan 8.300 nan 0.000 0.495 276 N N 3.437 121.939 118.700 -0.330 0.000 2.617 276 N HA 0.085 4.825 4.740 0.000 0.000 0.263 276 N C -1.740 173.325 175.510 -0.741 0.000 1.074 276 N CA -0.373 52.398 53.050 -0.464 0.000 0.841 276 N CB 0.969 39.168 38.487 -0.480 0.000 1.221 276 N HN 0.590 nan 8.380 nan 0.000 0.529 277 W N 2.173 123.240 121.300 -0.388 0.000 2.342 277 W HA 0.332 4.992 4.660 0.000 0.000 0.310 277 W C -0.199 176.249 176.519 -0.119 0.000 1.128 277 W CA -0.570 56.639 57.345 -0.228 0.000 1.322 277 W CB 0.572 30.010 29.460 -0.036 0.000 1.251 277 W HN 0.348 nan 8.180 nan 0.000 0.439 278 Y N 3.232 123.706 120.300 0.289 0.000 2.388 278 Y HA 0.407 4.957 4.550 0.000 0.000 0.328 278 Y C 0.069 176.027 175.900 0.096 0.000 0.963 278 Y CA -1.543 56.643 58.100 0.143 0.000 1.240 278 Y CB 0.892 39.390 38.460 0.063 0.000 1.118 278 Y HN -0.120 nan 8.280 nan 0.000 0.484 279 V N 3.798 123.812 119.914 0.165 0.000 2.389 279 V HA 0.014 4.135 4.120 0.000 0.000 0.264 279 V C 0.432 176.465 176.094 -0.101 0.000 1.049 279 V CA 0.381 62.617 62.300 -0.107 0.000 0.932 279 V CB 0.627 32.346 31.823 -0.173 0.000 1.011 279 V HN 1.051 nan 8.190 nan 0.000 0.475 280 D N 3.871 124.182 120.400 -0.148 0.000 2.429 280 D HA -0.211 4.429 4.640 0.000 0.000 0.162 280 D C 1.303 177.570 176.300 -0.054 0.000 1.615 280 D CA 2.542 56.474 54.000 -0.114 0.000 1.630 280 D CB -1.264 39.460 40.800 -0.127 0.000 1.347 280 D HN 0.889 nan 8.370 nan 0.000 0.454 281 G N -1.637 107.140 108.800 -0.039 0.000 4.320 281 G HA2 0.245 4.205 3.960 0.000 0.000 0.150 281 G HA3 0.245 4.205 3.960 0.000 0.000 0.150 281 G C 0.040 174.896 174.900 -0.073 0.000 0.889 281 G CA 0.394 45.459 45.100 -0.058 0.000 0.877 281 G HN 1.070 nan 8.290 nan 0.000 0.425 282 V N 0.484 120.387 119.914 -0.017 0.000 2.455 282 V HA 0.608 4.728 4.120 0.000 0.000 0.273 282 V C 0.267 176.429 176.094 0.113 0.000 1.045 282 V CA -0.659 61.649 62.300 0.014 0.000 0.976 282 V CB 1.173 33.010 31.823 0.022 0.000 0.993 282 V HN 0.338 nan 8.190 nan 0.000 0.475 283 Q N 3.653 123.538 119.800 0.143 0.000 2.242 283 Q HA 0.130 4.470 4.340 0.000 0.000 0.284 283 Q C 0.772 176.925 176.000 0.257 0.000 1.130 283 Q CA 0.220 56.243 55.803 0.367 0.000 0.940 283 Q CB 1.271 30.242 28.738 0.388 0.000 1.146 283 Q HN 1.159 nan 8.270 nan 0.000 0.388 284 V N 2.171 122.232 119.914 0.244 0.000 3.602 284 V HA -0.054 4.066 4.120 0.000 0.000 0.289 284 V C 1.361 177.579 176.094 0.208 0.000 1.265 284 V CA 0.699 63.108 62.300 0.182 0.000 1.202 284 V CB -1.278 30.625 31.823 0.134 0.000 1.012 284 V HN 1.030 nan 8.190 nan 0.000 0.431 285 H N 2.462 121.638 119.070 0.177 0.000 1.452 285 H HA -0.426 4.130 4.556 0.000 0.000 0.090 285 H C 1.648 177.059 175.328 0.138 0.000 1.207 285 H CA 3.227 59.368 56.048 0.156 0.000 1.901 285 H CB -1.110 28.719 29.762 0.112 0.000 2.257 285 H HN 0.616 nan 8.280 nan 0.000 0.961 286 N N 1.142 120.072 118.700 0.385 0.000 2.258 286 N HA 0.216 4.956 4.740 0.000 0.000 0.183 286 N C 1.691 177.259 175.510 0.096 0.000 1.029 286 N CA 0.970 54.162 53.050 0.236 0.000 0.857 286 N CB 0.267 38.881 38.487 0.211 0.000 1.008 286 N HN 0.655 nan 8.380 nan 0.000 0.433 287 A N 1.035 123.908 122.820 0.087 0.000 4.832 287 A HA -0.337 3.983 4.320 0.000 0.000 0.351 287 A C 0.897 178.481 177.584 -0.000 0.000 1.699 287 A CA 2.454 54.508 52.037 0.030 0.000 0.731 287 A CB -1.041 17.951 19.000 -0.012 0.000 1.480 287 A HN 0.363 nan 8.150 nan 0.000 0.447 288 K N -0.403 119.968 120.400 -0.048 0.000 3.481 288 K HA 0.401 4.721 4.320 0.000 0.000 0.166 288 K C -0.537 175.998 176.600 -0.107 0.000 1.032 288 K CA 0.873 57.127 56.287 -0.055 0.000 0.776 288 K CB -0.012 32.459 32.500 -0.049 0.000 0.797 288 K HN 0.652 nan 8.250 nan 0.000 0.516 289 T N 1.508 115.994 114.554 -0.114 0.000 2.916 289 T HA 0.132 4.482 4.350 0.000 0.000 0.303 289 T C -0.500 174.155 174.700 -0.075 0.000 1.025 289 T CA 0.293 62.306 62.100 -0.145 0.000 1.142 289 T CB 0.465 69.318 68.868 -0.026 0.000 0.947 289 T HN 0.220 nan 8.240 nan 0.000 0.544 290 K N 4.623 124.967 120.400 -0.092 0.000 2.740 290 K HA 0.323 4.643 4.320 0.000 0.000 0.246 290 K C -2.693 173.838 176.600 -0.114 0.000 1.021 290 K CA -1.722 54.516 56.287 -0.081 0.000 1.021 290 K CB 1.259 33.719 32.500 -0.066 0.000 1.233 290 K HN 0.294 nan 8.250 nan 0.000 0.497 291 P HA 0.284 nan 4.420 nan 0.000 0.293 291 P C -1.159 176.074 177.300 -0.111 0.000 1.298 291 P CA -0.562 62.408 63.100 -0.217 0.000 0.757 291 P CB 0.599 32.119 31.700 -0.301 0.000 1.262 292 R N -1.457 118.987 120.500 -0.093 0.000 3.791 292 R HA 0.085 4.425 4.340 0.000 0.000 0.261 292 R C -1.570 174.718 176.300 -0.020 0.000 0.979 292 R CA -0.480 55.596 56.100 -0.041 0.000 1.020 292 R CB 0.601 30.891 30.300 -0.016 0.000 1.256 292 R HN 0.584 nan 8.270 nan 0.000 0.563 293 E N 3.151 123.345 120.200 -0.009 0.000 2.146 293 E HA 0.210 4.560 4.350 0.000 0.000 0.282 293 E C -1.124 175.532 176.600 0.094 0.000 0.989 293 E CA -0.287 56.114 56.400 0.002 0.000 0.799 293 E CB 1.271 30.921 29.700 -0.082 0.000 1.088 293 E HN 0.363 nan 8.360 nan 0.000 0.397 294 Q N 3.329 123.229 119.800 0.165 0.000 2.333 294 Q HA 0.167 4.507 4.340 0.000 0.000 0.267 294 Q C -0.923 175.335 176.000 0.430 0.000 1.012 294 Q CA -0.597 55.379 55.803 0.289 0.000 0.824 294 Q CB 2.250 31.209 28.738 0.367 0.000 1.290 294 Q HN 0.510 nan 8.270 nan 0.000 0.449 295 Q N 2.894 122.914 119.800 0.367 0.000 2.503 295 Q HA 0.186 4.526 4.340 0.000 0.000 0.227 295 Q C -1.216 174.892 176.000 0.180 0.000 1.109 295 Q CA -0.143 55.807 55.803 0.244 0.000 0.922 295 Q CB 0.347 29.188 28.738 0.171 0.000 1.249 295 Q HN 0.501 nan 8.270 nan 0.000 0.530 296 Y N 1.786 122.074 120.300 -0.021 0.000 2.421 296 Y HA 0.041 4.591 4.550 0.000 0.000 0.366 296 Y C 1.792 177.689 175.900 -0.005 0.000 1.360 296 Y CA -0.251 57.849 58.100 -0.002 0.000 1.663 296 Y CB 0.188 38.657 38.460 0.015 0.000 1.677 296 Y HN 0.719 nan 8.280 nan 0.000 0.584 297 N N 0.305 119.091 118.700 0.144 0.000 1.596 297 N HA -0.383 4.357 4.740 0.000 0.000 0.137 297 N C 0.490 176.047 175.510 0.078 0.000 0.235 297 N CA 3.225 56.339 53.050 0.108 0.000 1.299 297 N CB -1.198 37.383 38.487 0.156 0.000 1.306 297 N HN 0.634 nan 8.380 nan 0.000 0.455 298 S N -2.742 113.025 115.700 0.111 0.000 2.952 298 S HA 0.340 4.810 4.470 0.000 0.000 0.238 298 S C -0.134 174.646 174.600 0.299 0.000 0.780 298 S CA 0.333 58.639 58.200 0.176 0.000 1.150 298 S CB 0.322 63.580 63.200 0.096 0.000 1.320 298 S HN 0.793 nan 8.310 nan 0.000 0.540 299 T N 0.038 114.607 114.554 0.025 0.000 2.647 299 T HA 0.707 5.057 4.350 0.000 0.000 0.295 299 T C -2.045 172.376 174.700 -0.466 0.000 1.126 299 T CA -0.356 61.547 62.100 -0.328 0.000 1.040 299 T CB 0.894 69.729 68.868 -0.055 0.000 1.472 299 T HN 0.197 nan 8.240 nan 0.000 0.500 300 Y N 0.706 120.868 120.300 -0.229 0.000 2.567 300 Y HA 0.748 5.298 4.550 0.000 0.000 0.333 300 Y C 0.545 176.381 175.900 -0.108 0.000 1.106 300 Y CA -0.969 57.056 58.100 -0.126 0.000 1.157 300 Y CB 1.366 39.742 38.460 -0.140 0.000 1.277 300 Y HN 0.442 nan 8.280 nan 0.000 0.490 301 R N 1.540 122.088 120.500 0.080 0.000 2.507 301 R HA 0.619 4.959 4.340 0.000 0.000 0.298 301 R C -2.398 173.889 176.300 -0.021 0.000 1.087 301 R CA -0.400 55.631 56.100 -0.114 0.000 0.917 301 R CB 0.823 30.782 30.300 -0.569 0.000 1.173 301 R HN 0.561 nan 8.270 nan 0.000 0.472 302 V N 4.821 124.749 119.914 0.023 0.000 2.398 302 V HA 0.458 4.578 4.120 0.000 0.000 0.286 302 V C -0.207 175.946 176.094 0.097 0.000 1.026 302 V CA -0.754 61.582 62.300 0.059 0.000 0.868 302 V CB 1.670 33.562 31.823 0.116 0.000 0.982 302 V HN 0.397 nan 8.190 nan 0.000 0.443 303 V N 3.573 123.497 119.914 0.016 0.000 2.487 303 V HA 0.595 4.715 4.120 0.000 0.000 0.298 303 V C 0.014 176.007 176.094 -0.168 0.000 1.028 303 V CA -0.221 62.081 62.300 0.003 0.000 0.860 303 V CB 1.906 33.755 31.823 0.043 0.000 0.991 303 V HN 0.879 nan 8.190 nan 0.000 0.427 304 S N 3.392 118.921 115.700 -0.284 0.000 2.568 304 S HA 0.868 5.338 4.470 0.000 0.000 0.302 304 S C -0.986 173.669 174.600 0.091 0.000 1.082 304 S CA -0.457 57.581 58.200 -0.271 0.000 1.009 304 S CB 1.837 64.596 63.200 -0.735 0.000 1.069 304 S HN 0.492 nan 8.310 nan 0.000 0.500 305 V N 4.078 124.001 119.914 0.015 0.000 2.588 305 V HA 0.559 4.679 4.120 0.000 0.000 0.304 305 V C -0.986 174.903 176.094 -0.342 0.000 1.042 305 V CA -0.767 61.490 62.300 -0.073 0.000 0.877 305 V CB 1.546 33.320 31.823 -0.082 0.000 0.996 305 V HN 0.775 nan 8.190 nan 0.000 0.425 306 L N 4.460 125.282 121.223 -0.668 0.000 2.294 306 L HA 0.559 4.899 4.340 0.000 0.000 0.283 306 L C 0.501 177.087 176.870 -0.473 0.000 1.015 306 L CA 0.379 54.728 54.840 -0.819 0.000 0.831 306 L CB 1.559 42.678 42.059 -1.567 0.000 1.217 306 L HN 0.764 nan 8.230 nan 0.000 0.420 307 T N 4.409 118.777 114.554 -0.309 0.000 2.754 307 T HA 0.174 4.524 4.350 0.000 0.000 0.282 307 T C 0.363 174.948 174.700 -0.191 0.000 0.923 307 T CA -0.222 61.743 62.100 -0.226 0.000 1.164 307 T CB -0.086 68.692 68.868 -0.150 0.000 0.873 307 T HN 0.339 nan 8.240 nan 0.000 0.537 308 V N 4.925 124.693 119.914 -0.244 0.000 2.614 308 V HA 0.154 4.274 4.120 0.000 0.000 0.291 308 V C 0.416 176.439 176.094 -0.119 0.000 1.049 308 V CA -0.719 61.479 62.300 -0.171 0.000 1.038 308 V CB 1.105 32.716 31.823 -0.354 0.000 0.980 308 V HN 0.640 nan 8.190 nan 0.000 0.481 309 L N 5.314 126.569 121.223 0.054 0.000 2.283 309 L HA 0.383 4.724 4.340 0.000 0.000 0.287 309 L C 1.165 178.133 176.870 0.163 0.000 1.073 309 L CA 0.364 55.262 54.840 0.096 0.000 0.822 309 L CB 0.347 42.491 42.059 0.142 0.000 1.186 309 L HN 0.687 nan 8.230 nan 0.000 0.436 310 H N 1.293 120.431 119.070 0.113 0.000 2.297 310 H HA -0.276 4.280 4.556 0.000 0.000 0.289 310 H C 1.548 176.997 175.328 0.201 0.000 1.105 310 H CA 2.863 58.995 56.048 0.140 0.000 1.219 310 H CB 0.022 29.844 29.762 0.100 0.000 1.351 310 H HN 0.735 nan 8.280 nan 0.000 0.481 311 Q N -0.242 119.739 119.800 0.302 0.000 2.119 311 Q HA -0.121 4.219 4.340 0.000 0.000 0.201 311 Q C 1.977 178.083 176.000 0.178 0.000 0.972 311 Q CA 1.217 57.144 55.803 0.206 0.000 0.847 311 Q CB 0.007 28.832 28.738 0.145 0.000 0.903 311 Q HN 0.521 nan 8.270 nan 0.000 0.433 312 N N 0.461 119.281 118.700 0.199 0.000 2.120 312 N HA -0.185 4.555 4.740 0.000 0.000 0.188 312 N C 1.036 176.681 175.510 0.224 0.000 1.024 312 N CA 0.985 54.146 53.050 0.186 0.000 0.852 312 N CB -0.446 38.178 38.487 0.229 0.000 1.003 312 N HN 0.402 nan 8.380 nan 0.000 0.424 313 W N 1.565 122.966 121.300 0.169 0.000 2.332 313 W HA -0.090 4.570 4.660 0.000 0.000 0.321 313 W C 1.459 178.033 176.519 0.092 0.000 1.219 313 W CA 0.971 58.399 57.345 0.138 0.000 1.277 313 W CB -0.560 28.912 29.460 0.020 0.000 1.161 313 W HN 0.059 nan 8.180 nan 0.000 0.476 314 L N 0.604 121.913 121.223 0.144 0.000 2.265 314 L HA -0.197 4.143 4.340 0.000 0.000 0.215 314 L C 1.595 178.454 176.870 -0.019 0.000 1.117 314 L CA 1.173 56.044 54.840 0.052 0.000 0.782 314 L CB -0.689 41.465 42.059 0.158 0.000 0.914 314 L HN -0.128 nan 8.230 nan 0.000 0.441 315 D N -0.035 120.359 120.400 -0.010 0.000 2.339 315 D HA 0.080 4.720 4.640 0.000 0.000 0.217 315 D C 1.195 177.452 176.300 -0.071 0.000 1.050 315 D CA 0.867 54.854 54.000 -0.021 0.000 0.856 315 D CB 0.487 41.292 40.800 0.008 0.000 0.922 315 D HN 0.301 nan 8.370 nan 0.000 0.518 316 G N 2.153 110.858 108.800 -0.157 0.000 2.401 316 G HA2 -0.232 3.728 3.960 0.000 0.000 0.283 316 G HA3 -0.232 3.728 3.960 0.000 0.000 0.283 316 G C 0.232 175.045 174.900 -0.145 0.000 1.117 316 G CA -0.289 44.684 45.100 -0.211 0.000 1.051 316 G HN -0.001 nan 8.290 nan 0.000 0.510 317 K N 0.123 120.449 120.400 -0.124 0.000 2.149 317 K HA 0.325 4.645 4.320 0.000 0.000 0.245 317 K C 0.875 177.397 176.600 -0.129 0.000 1.024 317 K CA -0.066 56.137 56.287 -0.140 0.000 0.899 317 K CB 0.664 33.018 32.500 -0.244 0.000 1.038 317 K HN 0.622 nan 8.250 nan 0.000 0.496 318 E N 0.771 120.879 120.200 -0.155 0.000 2.231 318 E HA 0.216 4.566 4.350 0.000 0.000 0.277 318 E C -0.946 175.566 176.600 -0.146 0.000 0.999 318 E CA -0.474 55.894 56.400 -0.055 0.000 0.827 318 E CB 0.894 30.588 29.700 -0.010 0.000 1.101 318 E HN 0.281 nan 8.360 nan 0.000 0.393 319 Y N 1.592 121.986 120.300 0.157 0.000 2.338 319 Y HA 0.233 4.783 4.550 0.000 0.000 0.328 319 Y C 0.060 176.109 175.900 0.248 0.000 0.965 319 Y CA -0.650 57.601 58.100 0.252 0.000 1.208 319 Y CB 1.429 40.083 38.460 0.323 0.000 1.132 319 Y HN 0.240 nan 8.280 nan 0.000 0.469 320 K N 3.445 124.045 120.400 0.334 0.000 2.265 320 K HA 0.525 4.846 4.320 0.000 0.000 0.267 320 K C -1.250 175.323 176.600 -0.045 0.000 0.994 320 K CA -0.537 55.848 56.287 0.163 0.000 0.860 320 K CB 0.943 33.559 32.500 0.193 0.000 1.099 320 K HN 0.767 nan 8.250 nan 0.000 0.448 321 c N 5.977 124.402 118.600 -0.292 0.000 2.223 321 c HA 0.397 4.967 4.570 0.000 0.000 0.324 321 c C -0.517 173.219 174.090 -0.590 0.000 1.196 321 c CA -0.608 55.253 56.329 -0.781 0.000 1.628 321 c CB -0.781 41.158 42.510 -0.952 0.000 2.229 321 c HN 0.917 nan 8.230 nan 0.000 0.486 322 K N 5.783 125.793 120.400 -0.650 0.000 2.449 322 K HA 0.620 4.941 4.320 0.000 0.000 0.257 322 K C -1.453 174.825 176.600 -0.537 0.000 0.989 322 K CA -0.398 55.598 56.287 -0.486 0.000 0.916 322 K CB 1.164 33.422 32.500 -0.402 0.000 1.136 322 K HN 0.568 nan 8.250 nan 0.000 0.439 323 V N 3.568 123.160 119.914 -0.536 0.000 2.398 323 V HA 0.287 4.407 4.120 0.000 0.000 0.286 323 V C -0.559 175.310 176.094 -0.376 0.000 1.026 323 V CA -0.556 61.371 62.300 -0.621 0.000 0.868 323 V CB 1.764 33.092 31.823 -0.824 0.000 0.982 323 V HN 0.830 nan 8.190 nan 0.000 0.443 324 S N 5.426 120.946 115.700 -0.300 0.000 2.489 324 S HA 0.561 5.031 4.470 0.000 0.000 0.291 324 S C -0.277 174.230 174.600 -0.155 0.000 1.151 324 S CA -0.711 57.380 58.200 -0.181 0.000 1.082 324 S CB 0.865 63.993 63.200 -0.120 0.000 1.019 324 S HN 0.857 nan 8.310 nan 0.000 0.492 325 N N 1.562 120.192 118.700 -0.117 0.000 2.839 325 N HA 0.044 4.784 4.740 0.000 0.000 0.258 325 N C 0.311 175.785 175.510 -0.061 0.000 1.150 325 N CA -0.429 52.569 53.050 -0.086 0.000 0.957 325 N CB 0.569 38.997 38.487 -0.098 0.000 1.560 325 N HN 0.224 nan 8.380 nan 0.000 0.588 326 K N 1.604 121.979 120.400 -0.041 0.000 2.184 326 K HA -0.258 4.062 4.320 0.000 0.000 0.210 326 K C 1.709 178.294 176.600 -0.025 0.000 1.048 326 K CA 2.069 58.340 56.287 -0.028 0.000 0.931 326 K CB -0.598 31.893 32.500 -0.015 0.000 0.718 326 K HN 0.672 nan 8.250 nan 0.000 0.465 327 A N 1.514 124.320 122.820 -0.023 0.000 1.841 327 A HA -0.134 4.186 4.320 0.000 0.000 0.216 327 A C 1.226 178.792 177.584 -0.031 0.000 1.199 327 A CA 0.673 52.699 52.037 -0.018 0.000 0.621 327 A CB -0.611 18.382 19.000 -0.012 0.000 0.835 327 A HN 0.285 nan 8.150 nan 0.000 0.445 328 L N 1.996 123.191 121.223 -0.047 0.000 2.654 328 L HA 0.134 4.475 4.340 0.000 0.000 0.271 328 L C -1.367 175.468 176.870 -0.057 0.000 1.169 328 L CA -1.216 53.587 54.840 -0.062 0.000 0.947 328 L CB 0.232 42.236 42.059 -0.090 0.000 1.232 328 L HN 0.093 nan 8.230 nan 0.000 0.486 329 P HA -0.088 nan 4.420 nan 0.000 0.213 329 P C -0.352 176.921 177.300 -0.045 0.000 1.170 329 P CA 1.585 64.661 63.100 -0.040 0.000 0.902 329 P CB 0.054 31.734 31.700 -0.034 0.000 0.789 330 A N -0.450 122.338 122.820 -0.054 0.000 2.330 330 A HA 0.613 4.933 4.320 0.000 0.000 0.327 330 A C -2.597 174.938 177.584 -0.082 0.000 1.155 330 A CA -1.912 50.090 52.037 -0.058 0.000 0.803 330 A CB 0.294 19.264 19.000 -0.050 0.000 1.208 330 A HN -0.033 nan 8.150 nan 0.000 0.477 331 P HA 0.185 nan 4.420 nan 0.000 0.267 331 P C -0.602 176.613 177.300 -0.141 0.000 1.205 331 P CA 0.366 63.390 63.100 -0.127 0.000 0.765 331 P CB 0.252 31.879 31.700 -0.121 0.000 0.828 332 I N 3.227 123.683 120.570 -0.189 0.000 2.379 332 I HA 0.098 4.268 4.170 0.000 0.000 0.290 332 I C 0.925 176.909 176.117 -0.222 0.000 1.063 332 I CA 0.054 61.235 61.300 -0.198 0.000 1.351 332 I CB 0.146 38.005 38.000 -0.235 0.000 1.410 332 I HN 0.230 nan 8.210 nan 0.000 0.505 333 E N 7.285 127.387 120.200 -0.163 0.000 2.175 333 E HA 0.453 4.803 4.350 0.000 0.000 0.278 333 E C -0.887 175.633 176.600 -0.134 0.000 0.969 333 E CA -0.913 55.396 56.400 -0.152 0.000 0.796 333 E CB 1.820 31.478 29.700 -0.070 0.000 1.104 333 E HN 0.396 nan 8.360 nan 0.000 0.395 334 K N 2.125 122.434 120.400 -0.151 0.000 2.463 334 K HA 0.314 4.634 4.320 0.000 0.000 0.255 334 K C -0.786 175.795 176.600 -0.032 0.000 0.942 334 K CA -0.578 55.648 56.287 -0.102 0.000 0.814 334 K CB 2.055 34.465 32.500 -0.149 0.000 1.122 334 K HN 0.616 nan 8.250 nan 0.000 0.425 335 T N 0.355 114.924 114.554 0.025 0.000 2.885 335 T HA 0.726 5.076 4.350 0.000 0.000 0.285 335 T C -0.199 174.578 174.700 0.129 0.000 1.019 335 T CA -0.779 61.376 62.100 0.093 0.000 1.010 335 T CB 1.323 70.239 68.868 0.079 0.000 1.022 335 T HN 0.573 nan 8.240 nan 0.000 0.466 336 I N 1.598 122.295 120.570 0.211 0.000 2.994 336 I HA 0.710 4.881 4.170 0.000 0.000 0.306 336 I C -0.667 175.602 176.117 0.252 0.000 1.195 336 I CA -0.365 61.077 61.300 0.236 0.000 1.001 336 I CB 2.203 40.374 38.000 0.286 0.000 1.244 336 I HN 1.182 nan 8.210 nan 0.000 0.437 337 S N 4.032 119.813 115.700 0.135 0.000 2.800 337 S HA 0.521 4.991 4.470 0.000 0.000 0.293 337 S C -1.385 173.058 174.600 -0.261 0.000 1.209 337 S CA -0.987 57.135 58.200 -0.130 0.000 0.884 337 S CB 1.463 64.603 63.200 -0.101 0.000 1.244 337 S HN 0.718 nan 8.310 nan 0.000 0.540 338 K N 0.017 120.119 120.400 -0.497 0.000 2.095 338 K HA 0.796 5.116 4.320 0.000 0.000 0.252 338 K C 0.043 176.586 176.600 -0.095 0.000 0.977 338 K CA -0.498 55.640 56.287 -0.249 0.000 0.900 338 K CB 1.095 33.392 32.500 -0.340 0.000 1.060 338 K HN 0.969 nan 8.250 nan 0.000 0.449 339 A N 2.683 125.488 122.820 -0.026 0.000 2.558 339 A HA -0.043 4.278 4.320 0.000 0.000 0.262 339 A C -0.393 177.262 177.584 0.118 0.000 1.049 339 A CA 0.227 52.289 52.037 0.041 0.000 0.804 339 A CB -0.604 18.377 19.000 -0.030 0.000 0.957 339 A HN 0.648 nan 8.150 nan 0.000 0.520 340 K N 2.189 122.668 120.400 0.132 0.000 2.402 340 K HA 0.392 4.713 4.320 0.000 0.000 0.285 340 K C 0.685 177.421 176.600 0.227 0.000 1.054 340 K CA 0.866 57.232 56.287 0.131 0.000 1.001 340 K CB 0.355 32.903 32.500 0.080 0.000 0.946 340 K HN 0.987 nan 8.250 nan 0.000 0.473 341 G N 1.719 110.659 108.800 0.232 0.000 2.320 341 G HA2 0.033 3.993 3.960 0.000 0.000 0.296 341 G HA3 0.033 3.993 3.960 0.000 0.000 0.296 341 G C -1.742 173.259 174.900 0.169 0.000 1.306 341 G CA -0.847 44.360 45.100 0.179 0.000 0.836 341 G HN 0.374 nan 8.290 nan 0.000 0.517 342 Q N 1.196 121.026 119.800 0.051 0.000 2.340 342 Q HA 0.350 4.690 4.340 0.000 0.000 0.259 342 Q C -2.282 173.831 176.000 0.188 0.000 0.964 342 Q CA -1.543 54.315 55.803 0.092 0.000 0.900 342 Q CB 2.093 30.845 28.738 0.023 0.000 1.228 342 Q HN 0.278 nan 8.270 nan 0.000 0.449 343 P HA 0.007 nan 4.420 nan 0.000 0.264 343 P C -0.640 176.840 177.300 0.300 0.000 1.183 343 P CA 0.426 63.740 63.100 0.357 0.000 0.763 343 P CB 0.630 32.460 31.700 0.217 0.000 0.807 344 R N 1.643 122.381 120.500 0.398 0.000 2.599 344 R HA 0.302 4.642 4.340 0.000 0.000 0.295 344 R C -0.016 176.463 176.300 0.297 0.000 0.963 344 R CA -0.866 55.409 56.100 0.291 0.000 0.883 344 R CB 1.884 32.342 30.300 0.263 0.000 1.171 344 R HN 0.498 nan 8.270 nan 0.000 0.450 345 E N 4.616 124.938 120.200 0.203 0.000 2.299 345 E HA 0.100 4.450 4.350 0.000 0.000 0.272 345 E C -1.946 174.705 176.600 0.084 0.000 1.043 345 E CA -1.806 54.689 56.400 0.159 0.000 0.895 345 E CB 0.617 30.387 29.700 0.117 0.000 1.011 345 E HN 0.165 nan 8.360 nan 0.000 0.432 346 P HA -0.035 nan 4.420 nan 0.000 0.265 346 P C -1.256 175.988 177.300 -0.094 0.000 1.222 346 P CA 0.319 63.391 63.100 -0.048 0.000 0.767 346 P CB 0.375 31.924 31.700 -0.253 0.000 0.801 347 Q N 1.719 121.461 119.800 -0.097 0.000 2.296 347 Q HA 0.294 4.634 4.340 0.000 0.000 0.263 347 Q C -0.345 175.336 176.000 -0.531 0.000 1.026 347 Q CA -0.417 55.206 55.803 -0.299 0.000 0.912 347 Q CB 0.646 29.265 28.738 -0.198 0.000 1.198 347 Q HN 0.245 nan 8.270 nan 0.000 0.407 348 V N 4.677 124.226 119.914 -0.610 0.000 2.311 348 V HA 0.258 4.378 4.120 0.000 0.000 0.275 348 V C -1.134 174.623 176.094 -0.561 0.000 1.022 348 V CA -0.736 61.263 62.300 -0.501 0.000 0.830 348 V CB -0.262 31.369 31.823 -0.320 0.000 1.012 348 V HN 0.587 nan 8.190 nan 0.000 0.452 349 Y N 2.166 122.448 120.300 -0.029 0.000 2.328 349 Y HA 0.517 5.067 4.550 0.000 0.000 0.333 349 Y C 0.905 176.822 175.900 0.029 0.000 0.958 349 Y CA -1.188 56.914 58.100 0.003 0.000 1.167 349 Y CB 1.578 40.048 38.460 0.018 0.000 1.151 349 Y HN 0.646 nan 8.280 nan 0.000 0.470 350 T N 2.312 116.972 114.554 0.177 0.000 2.832 350 T HA 0.623 4.973 4.350 0.000 0.000 0.296 350 T C -0.469 174.362 174.700 0.219 0.000 0.968 350 T CA -0.598 61.612 62.100 0.184 0.000 1.107 350 T CB 0.316 69.284 68.868 0.167 0.000 0.916 350 T HN 0.541 nan 8.240 nan 0.000 0.517 351 L N 5.248 126.606 121.223 0.225 0.000 2.325 351 L HA 0.463 4.803 4.340 0.000 0.000 0.281 351 L C -2.229 174.725 176.870 0.140 0.000 1.004 351 L CA -2.612 52.337 54.840 0.182 0.000 0.823 351 L CB 1.934 44.098 42.059 0.176 0.000 1.236 351 L HN 0.469 nan 8.230 nan 0.000 0.415 352 P HA 0.228 nan 4.420 nan 0.000 0.274 352 P C -2.540 174.705 177.300 -0.091 0.000 1.237 352 P CA -1.413 61.716 63.100 0.048 0.000 0.793 352 P CB -0.439 31.452 31.700 0.319 0.000 0.977 353 P HA 0.032 nan 4.420 nan 0.000 0.269 353 P C 0.184 177.428 177.300 -0.093 0.000 1.209 353 P CA 0.102 63.054 63.100 -0.246 0.000 0.776 353 P CB 0.202 31.659 31.700 -0.405 0.000 0.876 354 S N 1.337 116.993 115.700 -0.073 0.000 2.572 354 S HA 0.050 4.520 4.470 0.000 0.000 0.279 354 S C 1.569 176.159 174.600 -0.017 0.000 1.341 354 S CA -0.349 57.833 58.200 -0.029 0.000 1.043 354 S CB 0.142 63.323 63.200 -0.032 0.000 0.887 354 S HN 0.282 nan 8.310 nan 0.000 0.516 355 R N 2.355 122.861 120.500 0.009 0.000 2.113 355 R HA -0.173 4.167 4.340 0.000 0.000 0.244 355 R C 2.034 178.338 176.300 0.008 0.000 1.142 355 R CA 2.362 58.475 56.100 0.022 0.000 0.953 355 R CB -0.353 29.962 30.300 0.025 0.000 0.860 355 R HN 0.754 nan 8.270 nan 0.000 0.438 356 E N 0.238 120.436 120.200 -0.004 0.000 2.204 356 E HA -0.203 4.147 4.350 0.000 0.000 0.195 356 E C 1.667 178.254 176.600 -0.021 0.000 0.990 356 E CA 0.757 57.151 56.400 -0.010 0.000 0.821 356 E CB -0.017 29.674 29.700 -0.014 0.000 0.750 356 E HN 0.405 nan 8.360 nan 0.000 0.477 357 E N 0.209 120.388 120.200 -0.036 0.000 2.482 357 E HA -0.063 4.287 4.350 0.000 0.000 0.196 357 E C 1.577 178.147 176.600 -0.050 0.000 1.047 357 E CA 0.156 56.523 56.400 -0.056 0.000 0.869 357 E CB 0.130 29.776 29.700 -0.090 0.000 0.836 357 E HN 0.283 nan 8.360 nan 0.000 0.520 358 M N -0.783 118.803 119.600 -0.024 0.000 2.506 358 M HA -0.028 4.452 4.480 0.000 0.000 0.260 358 M C 1.944 178.249 176.300 0.008 0.000 1.104 358 M CA 0.725 56.027 55.300 0.003 0.000 1.112 358 M CB 0.250 32.875 32.600 0.041 0.000 1.401 358 M HN -0.048 nan 8.290 nan 0.000 0.473 359 T N 0.577 115.130 114.554 -0.001 0.000 2.833 359 T HA -0.045 4.305 4.350 0.000 0.000 0.269 359 T C 1.120 175.816 174.700 -0.008 0.000 1.054 359 T CA 0.973 63.072 62.100 -0.002 0.000 1.135 359 T CB 0.011 68.875 68.868 -0.005 0.000 0.869 359 T HN 0.197 nan 8.240 nan 0.000 0.466 360 K N 1.195 121.583 120.400 -0.019 0.000 2.117 360 K HA 0.240 4.560 4.320 0.000 0.000 0.240 360 K C 1.117 177.704 176.600 -0.021 0.000 1.031 360 K CA -0.222 56.050 56.287 -0.025 0.000 0.909 360 K CB 0.248 32.723 32.500 -0.041 0.000 1.097 360 K HN 0.091 nan 8.250 nan 0.000 0.492 361 N N -0.343 118.343 118.700 -0.024 0.000 2.395 361 N HA -0.065 4.675 4.740 0.000 0.000 0.175 361 N C -0.505 174.991 175.510 -0.024 0.000 1.029 361 N CA 0.390 53.431 53.050 -0.016 0.000 0.897 361 N CB 0.559 39.038 38.487 -0.015 0.000 0.991 361 N HN 0.328 nan 8.380 nan 0.000 0.441 362 Q N 1.011 120.783 119.800 -0.046 0.000 2.347 362 Q HA 0.339 4.679 4.340 0.000 0.000 0.271 362 Q C -1.221 174.710 176.000 -0.115 0.000 1.064 362 Q CA -0.820 54.938 55.803 -0.075 0.000 0.800 362 Q CB 2.988 31.680 28.738 -0.078 0.000 1.304 362 Q HN 0.016 nan 8.270 nan 0.000 0.438 363 V N -1.081 118.732 119.914 -0.169 0.000 2.769 363 V HA 0.705 4.825 4.120 0.000 0.000 0.312 363 V C -0.259 175.644 176.094 -0.318 0.000 1.058 363 V CA -0.657 61.493 62.300 -0.249 0.000 0.952 363 V CB 1.984 33.608 31.823 -0.331 0.000 1.019 363 V HN 0.665 nan 8.190 nan 0.000 0.445 364 S N 4.197 119.709 115.700 -0.312 0.000 2.438 364 S HA 0.656 5.126 4.470 0.000 0.000 0.316 364 S C -0.382 174.004 174.600 -0.356 0.000 1.084 364 S CA -0.462 57.555 58.200 -0.305 0.000 1.107 364 S CB 0.604 63.684 63.200 -0.200 0.000 0.981 364 S HN 0.651 nan 8.310 nan 0.000 0.466 365 L N 3.529 124.491 121.223 -0.435 0.000 2.265 365 L HA 0.447 4.787 4.340 0.000 0.000 0.288 365 L C 0.083 176.878 176.870 -0.125 0.000 1.058 365 L CA -0.301 54.320 54.840 -0.365 0.000 0.809 365 L CB 0.947 42.671 42.059 -0.559 0.000 1.179 365 L HN 0.479 nan 8.230 nan 0.000 0.429 366 T N 1.946 116.582 114.554 0.137 0.000 2.786 366 T HA 0.380 4.730 4.350 0.000 0.000 0.283 366 T C -0.368 174.580 174.700 0.413 0.000 0.992 366 T CA -0.525 61.754 62.100 0.298 0.000 0.954 366 T CB 0.999 69.992 68.868 0.208 0.000 0.934 366 T HN 0.746 nan 8.240 nan 0.000 0.440 367 c N 4.235 123.112 118.600 0.462 0.000 2.379 367 c HA 0.856 5.426 4.570 0.000 0.000 0.323 367 c C -0.307 173.875 174.090 0.154 0.000 1.262 367 c CA -1.273 55.183 56.329 0.211 0.000 1.581 367 c CB -0.362 42.113 42.510 -0.058 0.000 2.221 367 c HN 0.821 nan 8.230 nan 0.000 0.497 368 L N 5.123 126.392 121.223 0.077 0.000 2.265 368 L HA 0.665 5.005 4.340 0.000 0.000 0.288 368 L C -0.298 176.515 176.870 -0.095 0.000 1.058 368 L CA 0.014 54.782 54.840 -0.121 0.000 0.809 368 L CB 1.254 43.252 42.059 -0.102 0.000 1.179 368 L HN 0.722 nan 8.230 nan 0.000 0.429 369 V N 5.857 125.733 119.914 -0.063 0.000 2.293 369 V HA 0.499 4.619 4.120 0.000 0.000 0.275 369 V C -0.209 176.011 176.094 0.211 0.000 1.021 369 V CA -0.635 61.666 62.300 0.002 0.000 0.815 369 V CB 0.697 32.491 31.823 -0.048 0.000 1.025 369 V HN 0.868 nan 8.190 nan 0.000 0.448 370 K N 2.241 122.720 120.400 0.132 0.000 2.395 370 K HA 0.866 5.186 4.320 0.000 0.000 0.247 370 K C 0.535 177.212 176.600 0.130 0.000 0.973 370 K CA -0.249 56.133 56.287 0.158 0.000 0.828 370 K CB 1.935 34.481 32.500 0.078 0.000 1.272 370 K HN 0.822 nan 8.250 nan 0.000 0.439 371 G N 1.062 109.900 108.800 0.063 0.000 2.221 371 G HA2 -0.264 3.696 3.960 0.000 0.000 0.265 371 G HA3 -0.264 3.696 3.960 0.000 0.000 0.265 371 G C -0.390 174.580 174.900 0.118 0.000 1.041 371 G CA 0.651 45.782 45.100 0.051 0.000 0.807 371 G HN 0.714 nan 8.290 nan 0.000 0.502 372 F N -1.218 118.777 119.950 0.074 0.000 2.403 372 F HA 0.887 5.414 4.527 0.000 0.000 0.326 372 F C -0.250 175.718 175.800 0.281 0.000 1.081 372 F CA -2.655 55.352 58.000 0.011 0.000 1.041 372 F CB 1.188 39.971 39.000 -0.361 0.000 1.234 372 F HN 0.199 nan 8.300 nan 0.000 0.503 373 Y N 2.038 122.615 120.300 0.461 0.000 2.521 373 Y HA 0.444 4.994 4.550 0.000 0.000 0.328 373 Y C -2.899 173.324 175.900 0.538 0.000 1.151 373 Y CA -2.244 56.143 58.100 0.478 0.000 1.054 373 Y CB 2.127 40.769 38.460 0.304 0.000 1.338 373 Y HN 0.507 nan 8.280 nan 0.000 0.453 374 P HA 0.146 nan 4.420 nan 0.000 0.286 374 P C 0.136 177.343 177.300 -0.155 0.000 1.293 374 P CA 0.078 62.727 63.100 -0.750 0.000 0.770 374 P CB 0.689 32.060 31.700 -0.548 0.000 1.206 375 S N -2.882 112.537 115.700 -0.469 0.000 2.650 375 S HA 0.013 4.483 4.470 0.000 0.000 0.219 375 S C 0.281 174.827 174.600 -0.091 0.000 0.960 375 S CA -0.057 57.867 58.200 -0.460 0.000 0.925 375 S CB -0.983 61.444 63.200 -1.289 0.000 0.775 375 S HN 0.295 nan 8.310 nan 0.000 0.525 376 D N 2.017 122.390 120.400 -0.045 0.000 2.342 376 D HA 0.346 4.986 4.640 0.000 0.000 0.260 376 D C -0.347 175.956 176.300 0.005 0.000 1.278 376 D CA 0.419 54.405 54.000 -0.023 0.000 0.910 376 D CB 0.700 41.494 40.800 -0.011 0.000 1.079 376 D HN 0.413 nan 8.370 nan 0.000 0.496 377 I N 0.224 120.752 120.570 -0.070 0.000 3.102 377 I HA 0.543 4.713 4.170 0.000 0.000 0.310 377 I C -1.715 174.331 176.117 -0.118 0.000 1.246 377 I CA -0.850 60.372 61.300 -0.130 0.000 0.979 377 I CB 2.141 39.868 38.000 -0.456 0.000 1.267 377 I HN 0.301 nan 8.210 nan 0.000 0.451 378 A N 5.024 127.774 122.820 -0.118 0.000 2.411 378 A HA 0.687 5.007 4.320 0.000 0.000 0.285 378 A C -1.659 175.864 177.584 -0.101 0.000 1.129 378 A CA -0.407 51.585 52.037 -0.075 0.000 0.736 378 A CB 1.206 20.185 19.000 -0.034 0.000 1.186 378 A HN 0.328 nan 8.150 nan 0.000 0.445 379 V N 2.827 122.689 119.914 -0.086 0.000 2.398 379 V HA 0.512 4.632 4.120 0.000 0.000 0.286 379 V C 0.065 176.100 176.094 -0.098 0.000 1.026 379 V CA -0.320 61.894 62.300 -0.143 0.000 0.868 379 V CB 1.100 32.838 31.823 -0.142 0.000 0.982 379 V HN 0.980 nan 8.190 nan 0.000 0.443 380 E N 2.407 122.478 120.200 -0.215 0.000 2.393 380 E HA 0.582 4.932 4.350 0.000 0.000 0.265 380 E C -1.724 174.571 176.600 -0.507 0.000 0.941 380 E CA -0.767 55.496 56.400 -0.228 0.000 0.801 380 E CB 2.572 32.285 29.700 0.022 0.000 1.313 380 E HN 0.584 nan 8.360 nan 0.000 0.435 381 W N 0.553 121.533 121.300 -0.534 0.000 2.819 381 W HA 0.390 5.050 4.660 0.000 0.000 0.337 381 W C -0.446 176.061 176.519 -0.019 0.000 1.077 381 W CA -0.294 56.875 57.345 -0.293 0.000 1.226 381 W CB 1.821 31.034 29.460 -0.412 0.000 1.419 381 W HN 0.316 nan 8.180 nan 0.000 0.502 382 E N 0.150 120.532 120.200 0.304 0.000 2.317 382 E HA 0.281 4.631 4.350 0.000 0.000 0.270 382 E C 0.249 177.028 176.600 0.299 0.000 0.885 382 E CA -0.392 56.160 56.400 0.255 0.000 0.760 382 E CB 2.283 32.075 29.700 0.152 0.000 1.227 382 E HN 0.371 nan 8.360 nan 0.000 0.434 383 S N 1.488 117.320 115.700 0.221 0.000 2.492 383 S HA 0.126 4.596 4.470 0.000 0.000 0.218 383 S C 0.745 175.335 174.600 -0.016 0.000 1.016 383 S CA 0.272 58.520 58.200 0.080 0.000 0.916 383 S CB 0.244 63.503 63.200 0.100 0.000 0.791 383 S HN 0.475 nan 8.310 nan 0.000 0.513 384 N N 0.444 119.165 118.700 0.034 0.000 3.313 384 N HA 0.278 5.018 4.740 0.000 0.000 0.257 384 N C 0.686 176.213 175.510 0.030 0.000 1.427 384 N CA 0.358 53.414 53.050 0.011 0.000 0.967 384 N CB -0.340 38.145 38.487 -0.004 0.000 3.255 384 N HN 0.110 nan 8.380 nan 0.000 0.507 385 G N -0.047 108.766 108.800 0.022 0.000 3.262 385 G HA2 0.171 4.131 3.960 0.000 0.000 0.228 385 G HA3 0.171 4.131 3.960 0.000 0.000 0.228 385 G C -0.582 174.342 174.900 0.039 0.000 1.197 385 G CA 0.229 45.344 45.100 0.025 0.000 0.819 385 G HN 0.339 nan 8.290 nan 0.000 0.531 386 Q N 0.975 120.808 119.800 0.055 0.000 2.320 386 Q HA 0.256 4.597 4.340 0.000 0.000 0.268 386 Q C -2.709 173.358 176.000 0.112 0.000 1.023 386 Q CA -2.167 53.680 55.803 0.072 0.000 0.744 386 Q CB 2.875 31.651 28.738 0.063 0.000 1.246 386 Q HN 0.049 nan 8.270 nan 0.000 0.462 387 P HA -0.016 nan 4.420 nan 0.000 0.271 387 P C -0.555 176.863 177.300 0.198 0.000 1.216 387 P CA 0.157 63.357 63.100 0.167 0.000 0.776 387 P CB 0.957 32.746 31.700 0.149 0.000 0.881 388 E N 1.861 122.229 120.200 0.280 0.000 2.239 388 E HA 0.240 4.590 4.350 0.000 0.000 0.261 388 E C 0.539 177.316 176.600 0.295 0.000 1.016 388 E CA -0.846 55.723 56.400 0.281 0.000 0.882 388 E CB 1.057 30.936 29.700 0.299 0.000 1.190 388 E HN 0.375 nan 8.360 nan 0.000 0.415 389 N N 0.747 119.549 118.700 0.169 0.000 2.517 389 N HA -0.059 4.681 4.740 0.000 0.000 0.202 389 N C 0.280 175.766 175.510 -0.040 0.000 1.042 389 N CA 0.424 53.498 53.050 0.040 0.000 0.952 389 N CB -0.142 38.352 38.487 0.011 0.000 1.211 389 N HN 0.395 nan 8.380 nan 0.000 0.458 390 N N 0.759 119.454 118.700 -0.009 0.000 3.103 390 N HA -0.005 4.735 4.740 0.000 0.000 0.305 390 N C -1.322 174.153 175.510 -0.058 0.000 1.232 390 N CA -0.131 52.878 53.050 -0.068 0.000 1.190 390 N CB -0.486 37.958 38.487 -0.072 0.000 1.461 390 N HN 0.265 nan 8.380 nan 0.000 0.538 391 Y N -0.863 119.369 120.300 -0.112 0.000 2.581 391 Y HA 0.671 5.221 4.550 0.000 0.000 0.345 391 Y C -1.253 174.632 175.900 -0.024 0.000 1.036 391 Y CA -1.262 56.761 58.100 -0.129 0.000 1.042 391 Y CB 1.269 39.615 38.460 -0.190 0.000 1.289 391 Y HN -0.222 nan 8.280 nan 0.000 0.471 392 K N 1.961 122.472 120.400 0.184 0.000 2.501 392 K HA 0.499 4.819 4.320 0.000 0.000 0.252 392 K C -1.616 175.123 176.600 0.233 0.000 0.934 392 K CA -0.742 55.621 56.287 0.126 0.000 0.797 392 K CB 2.430 34.952 32.500 0.038 0.000 1.270 392 K HN 0.934 nan 8.250 nan 0.000 0.431 393 T N 1.530 116.207 114.554 0.204 0.000 2.809 393 T HA 0.233 4.583 4.350 0.000 0.000 0.284 393 T C 0.007 174.784 174.700 0.129 0.000 0.992 393 T CA -0.638 61.584 62.100 0.204 0.000 0.957 393 T CB 1.244 70.249 68.868 0.228 0.000 0.942 393 T HN 0.657 nan 8.240 nan 0.000 0.439 394 T N 2.319 116.953 114.554 0.133 0.000 2.932 394 T HA 0.305 4.655 4.350 0.000 0.000 0.312 394 T C -2.454 172.284 174.700 0.063 0.000 1.071 394 T CA -1.396 60.759 62.100 0.090 0.000 1.128 394 T CB -0.217 68.714 68.868 0.106 0.000 0.984 394 T HN 0.203 nan 8.240 nan 0.000 0.549 395 P HA 0.213 nan 4.420 nan 0.000 0.266 395 P C -2.528 174.773 177.300 0.002 0.000 1.195 395 P CA -1.467 61.645 63.100 0.020 0.000 0.768 395 P CB -0.853 30.855 31.700 0.012 0.000 0.838 396 P HA -0.011 nan 4.420 nan 0.000 0.260 396 P C -0.479 176.868 177.300 0.078 0.000 1.207 396 P CA 0.463 63.604 63.100 0.067 0.000 0.780 396 P CB 0.011 31.736 31.700 0.041 0.000 0.789 397 V N 5.685 125.514 119.914 -0.141 0.000 2.407 397 V HA 0.112 4.232 4.120 0.000 0.000 0.278 397 V C 0.685 176.717 176.094 -0.103 0.000 1.037 397 V CA -0.869 61.300 62.300 -0.220 0.000 0.900 397 V CB 1.330 32.759 31.823 -0.656 0.000 0.983 397 V HN 0.363 nan 8.190 nan 0.000 0.459 398 L N 5.098 126.269 121.223 -0.086 0.000 2.565 398 L HA 0.250 4.590 4.340 0.000 0.000 0.275 398 L C 0.303 177.108 176.870 -0.108 0.000 1.137 398 L CA 0.624 55.230 54.840 -0.389 0.000 0.915 398 L CB 0.001 41.835 42.059 -0.375 0.000 1.232 398 L HN 0.744 nan 8.230 nan 0.000 0.473 399 D N 1.635 122.014 120.400 -0.035 0.000 2.380 399 D HA 0.097 4.737 4.640 0.000 0.000 0.254 399 D C 1.224 177.497 176.300 -0.045 0.000 1.288 399 D CA 0.609 54.656 54.000 0.079 0.000 1.008 399 D CB 1.230 42.089 40.800 0.098 0.000 1.099 399 D HN 0.629 nan 8.370 nan 0.000 0.537 400 S N -0.336 115.343 115.700 -0.035 0.000 2.383 400 S HA -0.152 4.318 4.470 0.000 0.000 0.227 400 S C 1.228 175.790 174.600 -0.063 0.000 1.026 400 S CA 0.812 58.986 58.200 -0.045 0.000 0.981 400 S CB -0.256 62.922 63.200 -0.038 0.000 0.818 400 S HN 0.473 nan 8.310 nan 0.000 0.472 401 D N 1.959 122.317 120.400 -0.070 0.000 2.265 401 D HA 0.091 4.732 4.640 0.000 0.000 0.208 401 D C 1.639 177.882 176.300 -0.095 0.000 0.977 401 D CA 1.237 55.195 54.000 -0.070 0.000 0.871 401 D CB -0.888 39.875 40.800 -0.062 0.000 0.925 401 D HN 0.654 nan 8.370 nan 0.000 0.485 402 G N 0.227 108.949 108.800 -0.129 0.000 2.143 402 G HA2 -0.269 3.692 3.960 0.000 0.000 0.249 402 G HA3 -0.269 3.692 3.960 0.000 0.000 0.249 402 G C 0.442 175.216 174.900 -0.209 0.000 0.981 402 G CA 0.719 45.714 45.100 -0.176 0.000 0.665 402 G HN 0.594 nan 8.290 nan 0.000 0.528 403 S N -0.866 114.724 115.700 -0.184 0.000 2.713 403 S HA 0.860 5.330 4.470 0.000 0.000 0.283 403 S C -0.168 174.210 174.600 -0.369 0.000 1.161 403 S CA -0.884 57.231 58.200 -0.141 0.000 0.999 403 S CB 1.759 64.933 63.200 -0.043 0.000 1.039 403 S HN 0.383 nan 8.310 nan 0.000 0.548 404 F N 0.793 120.544 119.950 -0.333 0.000 2.470 404 F HA 0.710 5.237 4.527 0.000 0.000 0.329 404 F C -0.063 175.366 175.800 -0.617 0.000 1.072 404 F CA -0.988 56.645 58.000 -0.612 0.000 0.989 404 F CB 1.618 39.942 39.000 -1.126 0.000 1.193 404 F HN 0.742 nan 8.300 nan 0.000 0.481 405 F N 2.035 121.837 119.950 -0.247 0.000 2.599 405 F HA 0.881 5.408 4.527 0.000 0.000 0.311 405 F C -2.049 173.820 175.800 0.114 0.000 1.076 405 F CA -1.531 56.428 58.000 -0.068 0.000 0.937 405 F CB 1.669 40.627 39.000 -0.070 0.000 1.282 405 F HN 0.375 nan 8.300 nan 0.000 0.460 406 L N 0.857 122.200 121.223 0.201 0.000 2.556 406 L HA 0.660 5.000 4.340 0.000 0.000 0.257 406 L C -2.350 174.592 176.870 0.120 0.000 0.955 406 L CA -1.198 53.716 54.840 0.124 0.000 0.850 406 L CB 1.497 43.655 42.059 0.165 0.000 1.398 406 L HN 0.761 nan 8.230 nan 0.000 0.412 407 Y N 0.231 120.649 120.300 0.195 0.000 2.446 407 Y HA 0.785 5.335 4.550 0.000 0.000 0.338 407 Y C 0.365 176.373 175.900 0.179 0.000 1.055 407 Y CA -0.262 57.957 58.100 0.198 0.000 1.101 407 Y CB 2.450 41.029 38.460 0.197 0.000 1.221 407 Y HN 0.824 nan 8.280 nan 0.000 0.460 408 S N 2.977 118.911 115.700 0.389 0.000 2.532 408 S HA 0.449 4.919 4.470 0.000 0.000 0.299 408 S C -1.289 173.576 174.600 0.443 0.000 1.105 408 S CA -0.869 57.573 58.200 0.404 0.000 1.018 408 S CB 0.696 64.144 63.200 0.414 0.000 1.021 408 S HN 0.636 nan 8.310 nan 0.000 0.483 409 K N 4.563 125.125 120.400 0.270 0.000 2.449 409 K HA 0.428 4.748 4.320 0.000 0.000 0.257 409 K C -1.373 175.108 176.600 -0.199 0.000 0.989 409 K CA -0.734 55.575 56.287 0.036 0.000 0.916 409 K CB 0.860 33.365 32.500 0.010 0.000 1.136 409 K HN 0.561 nan 8.250 nan 0.000 0.439 410 L N 4.042 124.859 121.223 -0.676 0.000 2.278 410 L HA 0.286 4.626 4.340 0.000 0.000 0.287 410 L C -0.723 175.797 176.870 -0.583 0.000 1.072 410 L CA 0.489 54.778 54.840 -0.918 0.000 0.819 410 L CB 1.337 42.240 42.059 -1.927 0.000 1.176 410 L HN 0.521 nan 8.230 nan 0.000 0.435 411 T N 5.464 119.793 114.554 -0.374 0.000 2.744 411 T HA 0.605 4.955 4.350 0.000 0.000 0.291 411 T C -0.400 174.130 174.700 -0.285 0.000 0.957 411 T CA -0.356 61.566 62.100 -0.298 0.000 1.002 411 T CB 0.935 69.689 68.868 -0.188 0.000 0.919 411 T HN 0.514 nan 8.240 nan 0.000 0.468 412 V N 0.384 120.113 119.914 -0.309 0.000 3.001 412 V HA 0.582 4.702 4.120 0.000 0.000 0.314 412 V C -0.290 175.733 176.094 -0.118 0.000 1.099 412 V CA -1.335 60.830 62.300 -0.226 0.000 0.989 412 V CB 1.867 33.471 31.823 -0.365 0.000 1.040 412 V HN 0.694 nan 8.190 nan 0.000 0.434 413 D N 2.144 122.525 120.400 -0.032 0.000 2.450 413 D HA 0.017 4.657 4.640 0.000 0.000 0.247 413 D C 0.915 177.246 176.300 0.052 0.000 1.162 413 D CA 0.334 54.340 54.000 0.010 0.000 0.879 413 D CB 1.630 42.455 40.800 0.042 0.000 1.163 413 D HN 0.804 nan 8.370 nan 0.000 0.472 414 K N 2.091 122.513 120.400 0.037 0.000 2.144 414 K HA -0.270 4.050 4.320 0.000 0.000 0.209 414 K C 1.927 178.625 176.600 0.163 0.000 1.047 414 K CA 1.911 58.246 56.287 0.081 0.000 0.927 414 K CB 0.076 32.608 32.500 0.053 0.000 0.716 414 K HN 0.453 nan 8.250 nan 0.000 0.454 415 S N 0.499 116.274 115.700 0.125 0.000 2.343 415 S HA -0.174 4.296 4.470 0.000 0.000 0.219 415 S C 1.941 176.641 174.600 0.166 0.000 1.033 415 S CA 1.034 59.309 58.200 0.124 0.000 1.014 415 S CB -0.492 62.759 63.200 0.085 0.000 0.915 415 S HN 0.396 nan 8.310 nan 0.000 0.435 416 R N 0.029 120.651 120.500 0.202 0.000 2.103 416 R HA -0.101 4.240 4.340 0.000 0.000 0.242 416 R C 2.280 178.786 176.300 0.344 0.000 1.142 416 R CA 1.686 57.941 56.100 0.259 0.000 0.960 416 R CB -0.542 29.978 30.300 0.366 0.000 0.858 416 R HN 0.740 nan 8.270 nan 0.000 0.439 417 W N 2.005 123.431 121.300 0.211 0.000 2.388 417 W HA -0.178 4.483 4.660 0.000 0.000 0.294 417 W C 1.104 177.706 176.519 0.140 0.000 1.212 417 W CA 1.261 58.746 57.345 0.234 0.000 1.271 417 W CB 0.023 29.557 29.460 0.123 0.000 1.126 417 W HN 0.210 nan 8.180 nan 0.000 0.535 418 Q N 0.064 119.955 119.800 0.152 0.000 2.389 418 Q HA -0.116 4.224 4.340 0.000 0.000 0.204 418 Q C 1.730 177.724 176.000 -0.010 0.000 0.944 418 Q CA 0.744 56.557 55.803 0.016 0.000 0.908 418 Q CB -0.128 28.666 28.738 0.094 0.000 1.002 418 Q HN 0.462 nan 8.270 nan 0.000 0.493 419 Q N -0.208 119.608 119.800 0.026 0.000 2.322 419 Q HA 0.106 4.446 4.340 0.000 0.000 0.203 419 Q C 0.447 176.422 176.000 -0.043 0.000 0.923 419 Q CA 0.283 56.087 55.803 0.002 0.000 0.949 419 Q CB 0.473 29.230 28.738 0.032 0.000 1.039 419 Q HN 0.450 nan 8.270 nan 0.000 0.496 420 G N 1.553 110.296 108.800 -0.096 0.000 2.246 420 G HA2 -0.290 3.670 3.960 0.000 0.000 0.273 420 G HA3 -0.290 3.670 3.960 0.000 0.000 0.273 420 G C -0.404 174.402 174.900 -0.157 0.000 1.055 420 G CA -0.057 44.945 45.100 -0.163 0.000 0.851 420 G HN 0.428 nan 8.290 nan 0.000 0.500 421 N N -1.101 117.516 118.700 -0.139 0.000 2.503 421 N HA 0.401 5.141 4.740 0.000 0.000 0.267 421 N C 0.035 175.328 175.510 -0.361 0.000 1.214 421 N CA -0.204 52.678 53.050 -0.280 0.000 0.959 421 N CB 1.291 39.512 38.487 -0.444 0.000 1.142 421 N HN 0.043 nan 8.380 nan 0.000 0.455 422 V N 3.153 122.816 119.914 -0.417 0.000 2.334 422 V HA 0.344 4.464 4.120 0.000 0.000 0.281 422 V C -0.748 175.176 176.094 -0.284 0.000 1.016 422 V CA -0.519 61.641 62.300 -0.232 0.000 0.832 422 V CB -0.189 31.572 31.823 -0.104 0.000 0.999 422 V HN 0.456 nan 8.190 nan 0.000 0.439 423 F N 2.020 122.105 119.950 0.225 0.000 2.436 423 F HA 0.627 5.154 4.527 0.000 0.000 0.340 423 F C 0.771 176.738 175.800 0.278 0.000 1.113 423 F CA -0.244 57.939 58.000 0.305 0.000 1.022 423 F CB 1.938 41.191 39.000 0.423 0.000 1.128 423 F HN 0.349 nan 8.300 nan 0.000 0.466 424 S N 1.547 117.454 115.700 0.345 0.000 2.482 424 S HA 0.428 4.898 4.470 0.000 0.000 0.303 424 S C -0.878 173.584 174.600 -0.230 0.000 1.091 424 S CA -0.842 57.403 58.200 0.075 0.000 1.057 424 S CB 1.374 64.596 63.200 0.036 0.000 1.031 424 S HN 0.827 nan 8.310 nan 0.000 0.485 425 c N 2.980 121.235 118.600 -0.574 0.000 2.285 425 c HA 0.745 5.315 4.570 0.000 0.000 0.335 425 c C 0.183 173.943 174.090 -0.550 0.000 1.267 425 c CA -0.640 55.131 56.329 -0.930 0.000 1.762 425 c CB -0.733 40.843 42.510 -1.556 0.000 2.365 425 c HN 0.680 nan 8.230 nan 0.000 0.527 426 S N 4.401 119.809 115.700 -0.486 0.000 2.420 426 S HA 0.527 4.997 4.470 0.000 0.000 0.313 426 S C -0.151 174.173 174.600 -0.461 0.000 1.079 426 S CA -0.476 57.461 58.200 -0.438 0.000 1.104 426 S CB 0.917 64.016 63.200 -0.169 0.000 0.969 426 S HN 0.787 nan 8.310 nan 0.000 0.471 427 V N 4.774 124.368 119.914 -0.532 0.000 2.427 427 V HA 0.487 4.608 4.120 0.000 0.000 0.286 427 V C -0.149 175.732 176.094 -0.355 0.000 1.034 427 V CA -0.573 61.488 62.300 -0.398 0.000 0.893 427 V CB 1.191 32.799 31.823 -0.358 0.000 0.982 427 V HN 0.839 nan 8.190 nan 0.000 0.452 428 M N 4.827 124.310 119.600 -0.196 0.000 2.181 428 M HA 0.586 5.066 4.480 0.000 0.000 0.323 428 M C -0.958 175.324 176.300 -0.030 0.000 1.004 428 M CA -0.262 55.002 55.300 -0.060 0.000 0.941 428 M CB 1.524 34.133 32.600 0.014 0.000 1.579 428 M HN 0.845 nan 8.290 nan 0.000 0.427 429 H N -0.023 118.965 119.070 -0.137 0.000 3.046 429 H HA 0.180 4.736 4.556 0.000 0.000 0.361 429 H C 0.251 175.498 175.328 -0.136 0.000 1.235 429 H CA -0.416 55.536 56.048 -0.161 0.000 1.146 429 H CB 1.788 31.447 29.762 -0.172 0.000 1.859 429 H HN 0.793 nan 8.280 nan 0.000 0.548 430 E N 2.659 122.394 120.200 -0.775 0.000 2.108 430 E HA -0.240 4.110 4.350 0.000 0.000 0.203 430 E C 0.617 177.164 176.600 -0.088 0.000 1.022 430 E CA 1.917 58.005 56.400 -0.520 0.000 0.823 430 E CB -0.134 29.250 29.700 -0.527 0.000 0.744 430 E HN 0.554 nan 8.360 nan 0.000 0.456 431 A N 0.504 123.334 122.820 0.016 0.000 2.577 431 A HA 0.308 4.628 4.320 0.000 0.000 0.280 431 A C 0.019 177.742 177.584 0.231 0.000 1.331 431 A CA -0.313 51.849 52.037 0.208 0.000 0.935 431 A CB 0.051 19.221 19.000 0.284 0.000 1.082 431 A HN 0.136 nan 8.150 nan 0.000 0.525 432 L N -0.776 120.592 121.223 0.241 0.000 2.325 432 L HA 0.302 4.642 4.340 0.000 0.000 0.278 432 L C 1.824 178.824 176.870 0.217 0.000 1.023 432 L CA -0.948 54.014 54.840 0.202 0.000 0.811 432 L CB 0.873 43.028 42.059 0.159 0.000 1.249 432 L HN 0.510 nan 8.230 nan 0.000 0.431 433 H N 2.812 121.935 119.070 0.089 0.000 2.272 433 H HA -0.242 4.314 4.556 0.000 0.000 0.289 433 H C 0.851 176.192 175.328 0.023 0.000 1.100 433 H CA 2.689 58.768 56.048 0.051 0.000 1.209 433 H CB 0.322 30.108 29.762 0.039 0.000 1.348 433 H HN 0.660 nan 8.280 nan 0.000 0.481 434 N N -1.253 117.655 118.700 0.347 0.000 2.234 434 N HA 0.087 4.827 4.740 0.000 0.000 0.227 434 N C -0.649 174.968 175.510 0.178 0.000 1.151 434 N CA 0.105 53.279 53.050 0.207 0.000 0.865 434 N CB 0.361 38.961 38.487 0.189 0.000 1.066 434 N HN 0.434 nan 8.380 nan 0.000 0.515 435 H N -2.637 116.519 119.070 0.143 0.000 3.257 435 H HA -0.261 4.295 4.556 0.000 0.000 0.222 435 H C -1.136 174.290 175.328 0.164 0.000 1.143 435 H CA 0.577 56.692 56.048 0.112 0.000 1.152 435 H CB -1.192 28.618 29.762 0.080 0.000 1.188 435 H HN 0.330 nan 8.280 nan 0.000 0.315 436 Y N 0.003 120.389 120.300 0.143 0.000 2.513 436 Y HA 0.512 5.062 4.550 0.000 0.000 0.340 436 Y C -0.704 175.216 175.900 0.033 0.000 1.055 436 Y CA -0.012 58.124 58.100 0.060 0.000 1.020 436 Y CB 2.436 40.921 38.460 0.041 0.000 1.301 436 Y HN 0.086 nan 8.280 nan 0.000 0.453 437 T N 4.442 118.684 114.554 -0.520 0.000 2.868 437 T HA 0.403 4.753 4.350 0.000 0.000 0.306 437 T C -2.180 172.152 174.700 -0.613 0.000 1.224 437 T CA -0.537 61.341 62.100 -0.369 0.000 1.012 437 T CB 1.786 70.536 68.868 -0.197 0.000 1.221 437 T HN 0.735 nan 8.240 nan 0.000 0.499 438 Q N 2.721 122.346 119.800 -0.291 0.000 2.269 438 Q HA 0.422 4.762 4.340 0.000 0.000 0.263 438 Q C -1.499 174.419 176.000 -0.137 0.000 0.983 438 Q CA -0.722 54.938 55.803 -0.239 0.000 0.777 438 Q CB 1.480 30.191 28.738 -0.044 0.000 1.273 438 Q HN 0.556 nan 8.270 nan 0.000 0.440 439 K N 1.708 122.006 120.400 -0.169 0.000 2.138 439 K HA 0.562 4.882 4.320 0.000 0.000 0.263 439 K C -0.986 175.583 176.600 -0.052 0.000 0.965 439 K CA -0.273 55.957 56.287 -0.095 0.000 0.868 439 K CB 1.525 33.967 32.500 -0.098 0.000 1.083 439 K HN 0.611 nan 8.250 nan 0.000 0.443 440 S N 2.473 118.185 115.700 0.020 0.000 2.621 440 S HA 0.560 5.030 4.470 0.000 0.000 0.302 440 S C -0.810 173.883 174.600 0.156 0.000 1.093 440 S CA -0.810 57.439 58.200 0.082 0.000 1.017 440 S CB 1.189 64.430 63.200 0.068 0.000 1.077 440 S HN 0.482 nan 8.310 nan 0.000 0.517 441 L N 1.637 123.018 121.223 0.264 0.000 2.385 441 L HA 0.737 5.077 4.340 0.000 0.000 0.273 441 L C -0.376 176.714 176.870 0.366 0.000 0.990 441 L CA -0.150 54.929 54.840 0.398 0.000 0.821 441 L CB 2.024 44.455 42.059 0.621 0.000 1.279 441 L HN 0.708 nan 8.230 nan 0.000 0.412 442 S N 2.321 118.133 115.700 0.186 0.000 2.625 442 S HA 0.519 4.989 4.470 0.000 0.000 0.271 442 S C -1.556 172.697 174.600 -0.578 0.000 1.161 442 S CA -0.592 57.515 58.200 -0.154 0.000 0.820 442 S CB 1.571 64.698 63.200 -0.121 0.000 1.137 442 S HN 0.423 nan 8.310 nan 0.000 0.470 443 L N 3.360 124.022 121.223 -0.936 0.000 2.433 443 L HA 0.703 5.043 4.340 0.000 0.000 0.275 443 L C 0.247 176.920 176.870 -0.327 0.000 1.128 443 L CA 1.864 56.225 54.840 -0.799 0.000 0.875 443 L CB -0.467 41.072 42.059 -0.868 0.000 1.171 443 L HN 0.961 nan 8.230 nan 0.000 0.463 444 S N 0.000 115.589 115.700 -0.185 0.000 2.498 444 S HA 0.000 4.470 4.470 0.000 0.000 0.327 444 S CA 0.000 nan 58.200 nan 0.000 1.107 444 S CB 0.000 nan 63.200 nan 0.000 0.593 444 S HN 0.000 nan 8.310 nan 0.000 0.517