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 1fc2_1_D 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 0.000 177.253 177.300 -0.078 0.000 1.155 238 P CA 0.000 63.076 63.100 -0.039 0.000 0.800 238 P CB 0.000 31.667 31.700 -0.054 0.000 0.726 239 S N -0.185 115.454 115.700 -0.101 0.000 2.614 239 S HA 0.519 4.991 4.470 0.004 0.000 0.275 239 S C -0.802 173.629 174.600 -0.282 0.000 1.161 239 S CA -0.661 57.409 58.200 -0.217 0.000 0.969 239 S CB 1.853 64.911 63.200 -0.236 0.000 1.059 239 S HN 0.319 nan 8.310 nan 0.000 0.482 240 V N 4.186 123.891 119.914 -0.348 0.000 2.294 240 V HA 0.445 4.567 4.120 0.004 0.000 0.272 240 V C -0.736 175.121 176.094 -0.395 0.000 1.027 240 V CA -0.408 61.733 62.300 -0.265 0.000 0.823 240 V CB -0.421 31.295 31.823 -0.179 0.000 1.030 240 V HN 0.780 nan 8.190 nan 0.000 0.457 241 F N 4.673 124.566 119.950 -0.095 0.000 2.375 241 F HA 0.636 5.165 4.527 0.003 0.000 0.333 241 F C -0.017 175.562 175.800 -0.368 0.000 1.104 241 F CA -0.609 57.222 58.000 -0.282 0.000 1.149 241 F CB 1.520 40.285 39.000 -0.391 0.000 1.190 241 F HN 0.301 nan 8.300 nan 0.000 0.533 242 L N 3.918 124.966 121.223 -0.292 0.000 2.446 242 L HA 0.528 4.870 4.340 0.004 0.000 0.268 242 L C -1.578 175.140 176.870 -0.253 0.000 0.975 242 L CA -0.399 54.335 54.840 -0.178 0.000 0.848 242 L CB 0.522 42.589 42.059 0.013 0.000 1.225 242 L HN 0.322 nan 8.230 nan 0.000 0.410 243 F N 5.581 125.632 119.950 0.170 0.000 2.432 243 F HA 0.737 5.266 4.527 0.004 0.000 0.329 243 F C -1.840 173.984 175.800 0.039 0.000 1.076 243 F CA -2.132 55.924 58.000 0.093 0.000 1.018 243 F CB 0.666 39.689 39.000 0.039 0.000 1.201 243 F HN 0.369 nan 8.300 nan 0.000 0.489 244 P HA 0.217 nan 4.420 nan 0.000 0.276 244 P C -2.646 174.482 177.300 -0.287 0.000 1.252 244 P CA -1.550 61.489 63.100 -0.102 0.000 0.802 244 P CB -0.216 31.488 31.700 0.007 0.000 1.035 245 P HA 0.082 nan 4.420 nan 0.000 0.269 245 P C -0.136 176.920 177.300 -0.406 0.000 1.209 245 P CA -0.083 62.676 63.100 -0.568 0.000 0.776 245 P CB 0.279 31.476 31.700 -0.838 0.000 0.876 246 K N 4.681 124.915 120.400 -0.277 0.000 2.447 246 K HA 0.027 4.349 4.320 0.004 0.000 0.281 246 K C -1.491 174.997 176.600 -0.187 0.000 1.031 246 K CA -1.153 55.022 56.287 -0.186 0.000 1.019 246 K CB 0.150 32.564 32.500 -0.144 0.000 0.918 246 K HN 0.224 nan 8.250 nan 0.000 0.476 247 P HA -0.230 nan 4.420 nan 0.000 0.216 247 P C 0.714 177.962 177.300 -0.086 0.000 1.153 247 P CA 1.462 64.503 63.100 -0.097 0.000 0.858 247 P CB 0.128 31.799 31.700 -0.049 0.000 0.789 248 K N -0.167 120.195 120.400 -0.064 0.000 2.103 248 K HA -0.185 4.137 4.320 0.004 0.000 0.207 248 K C 1.184 177.765 176.600 -0.033 0.000 1.048 248 K CA 1.880 58.148 56.287 -0.031 0.000 0.930 248 K CB -0.396 32.094 32.500 -0.016 0.000 0.716 248 K HN -0.009 nan 8.250 nan 0.000 0.444 249 D N -0.902 119.447 120.400 -0.085 0.000 2.347 249 D HA -0.065 4.577 4.640 0.004 0.000 0.213 249 D C 1.401 177.595 176.300 -0.175 0.000 0.985 249 D CA 1.279 55.212 54.000 -0.111 0.000 0.879 249 D CB 0.300 41.001 40.800 -0.165 0.000 0.919 249 D HN 0.443 nan 8.370 nan 0.000 0.526 250 T N -2.737 111.712 114.554 -0.176 0.000 3.022 250 T HA 0.205 4.557 4.350 0.004 0.000 0.250 250 T C 1.822 176.560 174.700 0.063 0.000 1.060 250 T CA -0.100 61.895 62.100 -0.174 0.000 1.013 250 T CB 0.015 68.736 68.868 -0.246 0.000 0.982 250 T HN 0.061 nan 8.240 nan 0.000 0.508 251 L N -0.252 120.993 121.223 0.036 0.000 2.253 251 L HA 0.442 4.784 4.340 0.004 0.000 0.205 251 L C 1.017 178.023 176.870 0.227 0.000 1.078 251 L CA 0.516 55.374 54.840 0.030 0.000 0.805 251 L CB -0.003 42.017 42.059 -0.065 0.000 0.963 251 L HN 0.256 nan 8.230 nan 0.000 0.459 252 M N 0.167 119.875 119.600 0.179 0.000 2.101 252 M HA 0.165 4.648 4.480 0.004 0.000 0.340 252 M C 0.822 177.192 176.300 0.117 0.000 1.057 252 M CA 0.024 55.400 55.300 0.127 0.000 0.984 252 M CB 2.643 35.283 32.600 0.068 0.000 1.560 252 M HN 0.066 nan 8.290 nan 0.000 0.435 253 I N 1.649 122.187 120.570 -0.053 0.000 2.830 253 I HA -0.155 4.017 4.170 0.004 0.000 0.263 253 I C 1.327 177.358 176.117 -0.144 0.000 1.230 253 I CA 1.161 62.276 61.300 -0.309 0.000 1.480 253 I CB 0.423 38.252 38.000 -0.285 0.000 1.095 253 I HN 0.682 nan 8.210 nan 0.000 0.455 254 S N 0.791 116.467 115.700 -0.042 0.000 2.522 254 S HA 0.120 4.592 4.470 0.004 0.000 0.227 254 S C 0.931 175.550 174.600 0.031 0.000 0.986 254 S CA 0.234 58.426 58.200 -0.013 0.000 0.929 254 S CB -0.140 63.045 63.200 -0.024 0.000 0.769 254 S HN 0.324 nan 8.310 nan 0.000 0.529 255 R N 1.236 121.796 120.500 0.099 0.000 2.797 255 R HA 0.584 4.926 4.340 0.004 0.000 0.251 255 R C -0.579 175.810 176.300 0.149 0.000 1.107 255 R CA -0.188 55.969 56.100 0.095 0.000 1.084 255 R CB 0.526 30.869 30.300 0.071 0.000 1.205 255 R HN -0.028 nan 8.270 nan 0.000 0.515 256 T N 3.243 117.800 114.554 0.005 0.000 2.906 256 T HA 0.337 4.689 4.350 0.004 0.000 0.302 256 T C -2.584 171.980 174.700 -0.227 0.000 1.002 256 T CA -1.322 60.724 62.100 -0.091 0.000 0.988 256 T CB 1.958 70.796 68.868 -0.050 0.000 0.972 256 T HN 0.274 nan 8.240 nan 0.000 0.447 257 P HA 0.391 nan 4.420 nan 0.000 0.276 257 P C -0.668 176.398 177.300 -0.390 0.000 1.230 257 P CA -0.329 62.502 63.100 -0.449 0.000 0.776 257 P CB 0.785 32.123 31.700 -0.604 0.000 0.888 258 E N 0.975 120.949 120.200 -0.378 0.000 2.256 258 E HA 0.368 4.720 4.350 0.004 0.000 0.268 258 E C -1.058 175.333 176.600 -0.348 0.000 0.877 258 E CA -1.043 55.157 56.400 -0.334 0.000 0.757 258 E CB 2.190 31.748 29.700 -0.236 0.000 1.183 258 E HN 0.053 nan 8.360 nan 0.000 0.418 259 V N 3.088 122.791 119.914 -0.351 0.000 2.320 259 V HA 0.188 4.311 4.120 0.004 0.000 0.265 259 V C -0.247 175.855 176.094 0.013 0.000 1.048 259 V CA -0.269 61.919 62.300 -0.187 0.000 0.865 259 V CB 1.003 32.728 31.823 -0.163 0.000 1.043 259 V HN 0.686 nan 8.190 nan 0.000 0.474 260 T N 4.241 118.881 114.554 0.143 0.000 2.733 260 T HA 0.157 4.509 4.350 0.004 0.000 0.294 260 T C -0.091 174.838 174.700 0.382 0.000 0.956 260 T CA -0.155 62.085 62.100 0.234 0.000 0.987 260 T CB 0.714 69.702 68.868 0.200 0.000 0.920 260 T HN 0.676 nan 8.240 nan 0.000 0.470 261 c N 6.023 124.863 118.600 0.400 0.000 2.168 261 c HA 0.492 5.064 4.570 0.004 0.000 0.333 261 c C 0.194 174.487 174.090 0.338 0.000 1.106 261 c CA -0.550 55.982 56.329 0.338 0.000 1.574 261 c CB -1.863 40.826 42.510 0.298 0.000 2.055 261 c HN 0.707 nan 8.230 nan 0.000 0.473 262 V N 7.668 127.784 119.914 0.336 0.000 2.334 262 V HA 0.274 4.396 4.120 0.004 0.000 0.267 262 V C 0.166 176.434 176.094 0.289 0.000 1.040 262 V CA -0.216 62.295 62.300 0.353 0.000 0.866 262 V CB 0.943 33.052 31.823 0.477 0.000 1.019 262 V HN 0.630 nan 8.190 nan 0.000 0.468 263 V N 5.826 125.880 119.914 0.234 0.000 2.407 263 V HA 0.405 4.527 4.120 0.004 0.000 0.278 263 V C 0.033 176.192 176.094 0.108 0.000 1.037 263 V CA -0.548 61.821 62.300 0.115 0.000 0.900 263 V CB 1.641 33.482 31.823 0.030 0.000 0.983 263 V HN 0.575 nan 8.190 nan 0.000 0.459 264 V N 4.659 124.634 119.914 0.101 0.000 2.326 264 V HA 0.615 4.737 4.120 0.004 0.000 0.281 264 V C 0.115 176.247 176.094 0.063 0.000 1.015 264 V CA 0.101 62.453 62.300 0.087 0.000 0.823 264 V CB 0.764 32.664 31.823 0.128 0.000 1.009 264 V HN 1.086 nan 8.190 nan 0.000 0.436 265 D N 3.016 123.453 120.400 0.060 0.000 4.617 265 D HA -0.126 4.516 4.640 0.004 0.000 0.175 265 D C 1.076 177.435 176.300 0.097 0.000 1.772 265 D CA 1.193 55.232 54.000 0.065 0.000 0.514 265 D CB 0.026 40.846 40.800 0.034 0.000 3.236 265 D HN 0.398 nan 8.370 nan 0.000 0.244 266 V N 0.081 120.025 119.914 0.050 0.000 0.456 266 V HA -0.342 3.780 4.120 0.004 0.000 0.092 266 V C 0.852 176.991 176.094 0.076 0.000 2.503 266 V CA 3.321 65.642 62.300 0.035 0.000 3.694 266 V CB -2.501 29.334 31.823 0.020 0.000 0.970 266 V HN 1.986 nan 8.190 nan 0.000 1.019 267 S N -1.276 114.525 115.700 0.168 0.000 3.883 267 S HA -0.074 4.399 4.470 0.004 0.000 0.706 267 S C -0.653 174.156 174.600 0.348 0.000 1.196 267 S CA 0.637 58.971 58.200 0.222 0.000 1.261 267 S CB -0.575 62.701 63.200 0.127 0.000 0.459 267 S HN 2.061 nan 8.310 nan 0.000 0.760 268 H N 1.655 120.865 119.070 0.233 0.000 2.488 268 H HA 0.597 5.155 4.556 0.004 0.000 0.347 268 H C 1.423 176.806 175.328 0.091 0.000 1.174 268 H CA 0.492 56.667 56.048 0.211 0.000 1.307 268 H CB 0.835 30.756 29.762 0.264 0.000 1.517 268 H HN 0.889 nan 8.280 nan 0.000 0.554 269 E N 0.191 120.237 120.200 -0.256 0.000 4.584 269 E HA -0.246 4.106 4.350 0.004 0.000 0.282 269 E C -0.327 176.225 176.600 -0.079 0.000 0.747 269 E CA 1.514 57.789 56.400 -0.207 0.000 1.563 269 E CB -0.739 28.886 29.700 -0.125 0.000 1.779 269 E HN 0.623 nan 8.360 nan 0.000 0.408 270 D N -0.282 120.113 120.400 -0.008 0.000 3.010 270 D HA 0.122 4.765 4.640 0.004 0.000 0.347 270 D C -2.107 174.194 176.300 0.001 0.000 1.340 270 D CA -1.105 52.891 54.000 -0.006 0.000 0.858 270 D CB 0.700 41.497 40.800 -0.005 0.000 1.111 270 D HN 0.127 nan 8.370 nan 0.000 0.482 271 P HA -0.066 nan 4.420 nan 0.000 0.237 271 P C 0.637 177.892 177.300 -0.075 0.000 1.178 271 P CA 0.393 63.455 63.100 -0.062 0.000 0.766 271 P CB 0.097 31.717 31.700 -0.134 0.000 0.876 272 Q N 0.997 120.764 119.800 -0.054 0.000 3.184 272 Q HA 0.175 4.517 4.340 0.004 0.000 0.288 272 Q C -0.535 175.421 176.000 -0.072 0.000 1.412 272 Q CA -0.315 55.457 55.803 -0.051 0.000 0.991 272 Q CB -0.458 28.259 28.738 -0.034 0.000 1.688 272 Q HN -0.097 nan 8.270 nan 0.000 0.554 273 V N 3.572 123.421 119.914 -0.109 0.000 2.338 273 V HA 0.127 4.249 4.120 0.004 0.000 0.255 273 V C -0.278 175.699 176.094 -0.195 0.000 1.082 273 V CA -0.215 61.966 62.300 -0.197 0.000 0.951 273 V CB 0.569 32.208 31.823 -0.308 0.000 1.102 273 V HN 0.410 nan 8.190 nan 0.000 0.489 274 K N 6.809 127.133 120.400 -0.128 0.000 2.315 274 K HA 0.224 4.546 4.320 0.004 0.000 0.291 274 K C -0.516 176.044 176.600 -0.066 0.000 1.074 274 K CA -0.355 55.907 56.287 -0.042 0.000 0.936 274 K CB 0.091 32.587 32.500 -0.006 0.000 1.049 274 K HN 0.614 nan 8.250 nan 0.000 0.471 275 F N 3.075 123.020 119.950 -0.008 0.000 2.484 275 F HA 0.078 4.607 4.527 0.004 0.000 0.360 275 F C 0.474 176.234 175.800 -0.068 0.000 1.101 275 F CA 0.090 58.056 58.000 -0.057 0.000 1.251 275 F CB 0.747 39.771 39.000 0.040 0.000 1.132 275 F HN 0.541 nan 8.300 nan 0.000 0.570 276 N N 3.050 121.755 118.700 0.008 0.000 2.448 276 N HA 0.302 5.044 4.740 0.004 0.000 0.279 276 N C -1.906 173.401 175.510 -0.338 0.000 1.025 276 N CA -0.567 52.406 53.050 -0.129 0.000 0.898 276 N CB 0.920 39.408 38.487 0.001 0.000 1.303 276 N HN 0.447 nan 8.380 nan 0.000 0.495 277 W N 3.028 124.112 121.300 -0.359 0.000 2.411 277 W HA 0.439 5.101 4.660 0.004 0.000 0.317 277 W C -0.887 175.363 176.519 -0.449 0.000 1.030 277 W CA -0.544 56.659 57.345 -0.238 0.000 1.239 277 W CB 0.859 30.271 29.460 -0.080 0.000 1.304 277 W HN 0.405 nan 8.180 nan 0.000 0.437 278 Y N 2.210 122.684 120.300 0.290 0.000 2.446 278 Y HA 0.678 5.230 4.550 0.004 0.000 0.345 278 Y C -0.227 175.720 175.900 0.079 0.000 0.984 278 Y CA -1.442 56.736 58.100 0.129 0.000 1.058 278 Y CB 1.753 40.240 38.460 0.046 0.000 1.220 278 Y HN -0.083 nan 8.280 nan 0.000 0.455 279 V N 3.450 123.434 119.914 0.118 0.000 2.447 279 V HA 0.250 4.373 4.120 0.004 0.000 0.292 279 V C -0.117 175.916 176.094 -0.102 0.000 1.021 279 V CA -0.871 61.353 62.300 -0.127 0.000 0.850 279 V CB 0.921 32.635 31.823 -0.183 0.000 1.005 279 V HN 1.008 nan 8.190 nan 0.000 0.426 280 D N 3.999 124.311 120.400 -0.146 0.000 3.996 280 D HA -0.252 4.391 4.640 0.004 0.000 0.140 280 D C 1.603 177.891 176.300 -0.021 0.000 0.829 280 D CA 2.362 56.318 54.000 -0.073 0.000 1.111 280 D CB -0.843 39.922 40.800 -0.058 0.000 0.516 280 D HN 0.752 nan 8.370 nan 0.000 0.517 281 G N 0.291 109.086 108.800 -0.008 0.000 2.411 281 G HA2 0.213 4.175 3.960 0.004 0.000 0.213 281 G HA3 0.213 4.175 3.960 0.004 0.000 0.213 281 G C 0.748 175.694 174.900 0.076 0.000 1.166 281 G CA 0.936 46.038 45.100 0.003 0.000 0.802 281 G HN 0.405 nan 8.290 nan 0.000 0.533 282 V N 1.176 121.141 119.914 0.085 0.000 2.614 282 V HA 0.204 4.326 4.120 0.004 0.000 0.291 282 V C 0.332 176.530 176.094 0.172 0.000 1.049 282 V CA -0.587 61.777 62.300 0.108 0.000 1.038 282 V CB 1.469 33.318 31.823 0.043 0.000 0.980 282 V HN 0.390 nan 8.190 nan 0.000 0.481 283 Q N 2.294 122.190 119.800 0.159 0.000 2.314 283 Q HA 0.261 4.603 4.340 0.004 0.000 0.258 283 Q C 0.525 176.450 176.000 -0.126 0.000 0.954 283 Q CA -0.287 55.469 55.803 -0.079 0.000 0.890 283 Q CB 1.502 30.128 28.738 -0.187 0.000 1.210 283 Q HN 0.828 nan 8.270 nan 0.000 0.410 284 V N 0.854 120.703 119.914 -0.108 0.000 3.483 284 V HA 0.152 4.275 4.120 0.004 0.000 0.301 284 V C 0.750 176.873 176.094 0.049 0.000 1.389 284 V CA 0.175 62.464 62.300 -0.019 0.000 1.101 284 V CB -0.618 31.221 31.823 0.026 0.000 0.971 284 V HN 0.984 nan 8.190 nan 0.000 0.434 285 H N 1.835 120.900 119.070 -0.009 0.000 1.452 285 H HA -0.322 4.236 4.556 0.004 0.000 0.090 285 H C 1.612 176.951 175.328 0.020 0.000 0.620 285 H CA 2.376 58.426 56.048 0.004 0.000 1.901 285 H CB -1.498 28.268 29.762 0.006 0.000 2.257 285 H HN 0.539 nan 8.280 nan 0.000 0.961 286 N N 1.786 120.598 118.700 0.188 0.000 2.132 286 N HA 0.174 4.916 4.740 0.004 0.000 0.187 286 N C 1.044 176.544 175.510 -0.016 0.000 1.038 286 N CA 1.061 54.145 53.050 0.058 0.000 0.846 286 N CB -0.000 38.496 38.487 0.016 0.000 1.012 286 N HN 0.680 nan 8.380 nan 0.000 0.429 287 A N 1.468 124.292 122.820 0.007 0.000 2.748 287 A HA -0.284 4.038 4.320 0.004 0.000 0.297 287 A C 0.363 177.894 177.584 -0.088 0.000 1.508 287 A CA 1.465 53.484 52.037 -0.030 0.000 0.799 287 A CB -2.177 16.801 19.000 -0.037 0.000 1.011 287 A HN 0.555 nan 8.150 nan 0.000 0.500 288 K N -1.851 118.505 120.400 -0.073 0.000 3.244 288 K HA -0.160 4.162 4.320 0.004 0.000 0.270 288 K C -0.076 176.427 176.600 -0.162 0.000 1.016 288 K CA 1.082 57.312 56.287 -0.095 0.000 0.754 288 K CB -1.908 30.541 32.500 -0.085 0.000 1.326 288 K HN 0.835 nan 8.250 nan 0.000 0.465 289 T N 1.467 115.918 114.554 -0.172 0.000 2.851 289 T HA 0.139 4.492 4.350 0.004 0.000 0.298 289 T C 0.002 174.618 174.700 -0.141 0.000 0.977 289 T CA 0.064 62.019 62.100 -0.240 0.000 1.126 289 T CB 0.708 69.470 68.868 -0.175 0.000 0.916 289 T HN 0.272 nan 8.240 nan 0.000 0.529 290 K N 5.195 125.497 120.400 -0.162 0.000 2.752 290 K HA 0.303 4.626 4.320 0.004 0.000 0.199 290 K C -2.682 173.862 176.600 -0.093 0.000 1.069 290 K CA -1.937 54.291 56.287 -0.099 0.000 1.033 290 K CB 0.987 33.438 32.500 -0.083 0.000 1.229 290 K HN 0.287 nan 8.250 nan 0.000 0.572 291 P HA 0.080 nan 4.420 nan 0.000 0.271 291 P C -1.129 176.186 177.300 0.023 0.000 1.233 291 P CA -0.133 62.948 63.100 -0.031 0.000 0.764 291 P CB 0.633 32.384 31.700 0.084 0.000 0.825 292 R N 2.899 123.415 120.500 0.026 0.000 2.360 292 R HA 0.221 4.563 4.340 0.004 0.000 0.318 292 R C -0.245 176.086 176.300 0.052 0.000 0.950 292 R CA -0.517 55.604 56.100 0.034 0.000 0.837 292 R CB 0.932 31.243 30.300 0.019 0.000 1.165 292 R HN 0.431 nan 8.270 nan 0.000 0.458 293 E N 3.160 123.393 120.200 0.055 0.000 2.376 293 E HA -0.008 4.344 4.350 0.004 0.000 0.266 293 E C -0.572 176.077 176.600 0.081 0.000 1.009 293 E CA 0.317 56.754 56.400 0.062 0.000 0.902 293 E CB 1.128 30.850 29.700 0.037 0.000 0.972 293 E HN 0.448 nan 8.360 nan 0.000 0.439 294 Q N 1.983 121.837 119.800 0.090 0.000 2.377 294 Q HA 0.296 4.639 4.340 0.004 0.000 0.271 294 Q C -0.829 175.299 176.000 0.213 0.000 1.077 294 Q CA -0.654 55.221 55.803 0.120 0.000 0.820 294 Q CB 2.156 30.884 28.738 -0.017 0.000 1.347 294 Q HN 0.403 nan 8.270 nan 0.000 0.444 295 Q N 1.925 121.895 119.800 0.283 0.000 2.523 295 Q HA 0.327 4.670 4.340 0.004 0.000 0.251 295 Q C -1.242 174.906 176.000 0.247 0.000 1.033 295 Q CA -0.265 55.664 55.803 0.210 0.000 0.746 295 Q CB 0.864 29.687 28.738 0.142 0.000 1.189 295 Q HN 0.498 nan 8.270 nan 0.000 0.508 296 Y N 0.739 120.987 120.300 -0.086 0.000 2.698 296 Y HA 0.170 4.722 4.550 0.003 0.000 0.349 296 Y C 1.746 177.588 175.900 -0.097 0.000 1.242 296 Y CA -1.280 56.784 58.100 -0.061 0.000 1.341 296 Y CB 0.123 38.575 38.460 -0.014 0.000 1.558 296 Y HN 0.559 nan 8.280 nan 0.000 0.649 297 N N 0.529 119.291 118.700 0.103 0.000 1.232 297 N HA -0.367 4.375 4.740 0.004 0.000 0.139 297 N C 0.787 176.287 175.510 -0.017 0.000 0.233 297 N CA 3.365 56.435 53.050 0.033 0.000 1.133 297 N CB -1.136 37.403 38.487 0.085 0.000 1.414 297 N HN 0.597 nan 8.380 nan 0.000 0.621 298 S N -3.366 112.318 115.700 -0.027 0.000 2.998 298 S HA 0.327 4.799 4.470 0.004 0.000 0.256 298 S C 0.114 174.648 174.600 -0.110 0.000 0.970 298 S CA 0.330 58.492 58.200 -0.063 0.000 1.238 298 S CB 0.730 63.914 63.200 -0.027 0.000 1.170 298 S HN 0.752 nan 8.310 nan 0.000 0.663 299 T N 0.298 114.774 114.554 -0.130 0.000 2.754 299 T HA 0.665 5.017 4.350 0.004 0.000 0.296 299 T C -2.110 172.454 174.700 -0.225 0.000 1.205 299 T CA -0.437 61.570 62.100 -0.155 0.000 1.009 299 T CB 0.939 69.806 68.868 -0.001 0.000 1.368 299 T HN 0.175 nan 8.240 nan 0.000 0.509 300 Y N 1.290 121.603 120.300 0.022 0.000 2.361 300 Y HA 0.606 5.159 4.550 0.004 0.000 0.332 300 Y C 0.797 176.660 175.900 -0.062 0.000 1.101 300 Y CA -0.757 57.337 58.100 -0.009 0.000 1.137 300 Y CB 1.067 39.520 38.460 -0.012 0.000 1.207 300 Y HN 0.376 nan 8.280 nan 0.000 0.463 301 R N 3.013 123.501 120.500 -0.021 0.000 2.287 301 R HA 0.579 4.921 4.340 0.004 0.000 0.316 301 R C -2.055 174.204 176.300 -0.069 0.000 1.050 301 R CA -0.351 55.635 56.100 -0.190 0.000 0.983 301 R CB 0.223 30.077 30.300 -0.743 0.000 1.140 301 R HN 0.575 nan 8.270 nan 0.000 0.528 302 V N 4.879 124.825 119.914 0.055 0.000 2.398 302 V HA 0.445 4.567 4.120 0.004 0.000 0.286 302 V C -0.322 175.926 176.094 0.257 0.000 1.026 302 V CA -0.741 61.648 62.300 0.148 0.000 0.868 302 V CB 1.767 33.687 31.823 0.162 0.000 0.982 302 V HN 0.393 nan 8.190 nan 0.000 0.443 303 V N 3.348 123.391 119.914 0.215 0.000 2.525 303 V HA 0.514 4.637 4.120 0.004 0.000 0.299 303 V C -0.148 175.933 176.094 -0.023 0.000 1.034 303 V CA -0.311 62.085 62.300 0.161 0.000 0.863 303 V CB 1.983 33.865 31.823 0.098 0.000 0.999 303 V HN 0.855 nan 8.190 nan 0.000 0.423 304 S N 3.715 119.231 115.700 -0.307 0.000 2.454 304 S HA 0.724 5.196 4.470 0.004 0.000 0.306 304 S C -0.720 173.805 174.600 -0.124 0.000 1.100 304 S CA -0.452 57.490 58.200 -0.430 0.000 1.087 304 S CB 1.489 64.059 63.200 -1.049 0.000 1.019 304 S HN 0.515 nan 8.310 nan 0.000 0.480 305 V N 6.412 126.217 119.914 -0.181 0.000 2.293 305 V HA 0.408 4.530 4.120 0.004 0.000 0.275 305 V C -0.200 175.644 176.094 -0.417 0.000 1.021 305 V CA -0.698 61.473 62.300 -0.214 0.000 0.815 305 V CB 0.739 32.472 31.823 -0.150 0.000 1.025 305 V HN 0.811 nan 8.190 nan 0.000 0.448 306 L N 5.977 126.759 121.223 -0.735 0.000 2.313 306 L HA 0.477 4.819 4.340 0.004 0.000 0.282 306 L C 0.908 177.480 176.870 -0.497 0.000 1.092 306 L CA 0.562 54.885 54.840 -0.861 0.000 0.831 306 L CB 1.307 42.459 42.059 -1.511 0.000 1.159 306 L HN 0.817 nan 8.230 nan 0.000 0.442 307 T N 2.596 116.941 114.554 -0.348 0.000 2.832 307 T HA 0.527 4.879 4.350 0.004 0.000 0.296 307 T C -0.031 174.558 174.700 -0.186 0.000 0.968 307 T CA -0.787 61.161 62.100 -0.253 0.000 1.107 307 T CB 1.120 69.879 68.868 -0.182 0.000 0.916 307 T HN 0.305 nan 8.240 nan 0.000 0.517 308 V N 3.908 123.696 119.914 -0.209 0.000 2.547 308 V HA 0.360 4.482 4.120 0.004 0.000 0.299 308 V C 0.298 176.355 176.094 -0.061 0.000 1.040 308 V CA -1.140 61.090 62.300 -0.116 0.000 0.913 308 V CB 1.632 33.237 31.823 -0.362 0.000 0.992 308 V HN 0.833 nan 8.190 nan 0.000 0.449 309 L N 4.278 125.559 121.223 0.097 0.000 2.361 309 L HA 0.275 4.617 4.340 0.004 0.000 0.278 309 L C 1.481 178.455 176.870 0.174 0.000 1.113 309 L CA -0.263 54.670 54.840 0.155 0.000 0.849 309 L CB 0.301 42.467 42.059 0.178 0.000 1.155 309 L HN 0.763 nan 8.230 nan 0.000 0.452 310 H N 1.403 120.518 119.070 0.075 0.000 2.304 310 H HA -0.321 4.237 4.556 0.004 0.000 0.287 310 H C 1.873 177.294 175.328 0.156 0.000 1.112 310 H CA 2.605 58.709 56.048 0.093 0.000 1.200 310 H CB -0.243 29.560 29.762 0.069 0.000 1.349 310 H HN 0.647 nan 8.280 nan 0.000 0.477 311 Q N 0.107 120.082 119.800 0.292 0.000 2.077 311 Q HA -0.193 4.149 4.340 0.004 0.000 0.206 311 Q C 1.914 178.033 176.000 0.198 0.000 0.989 311 Q CA 1.653 57.579 55.803 0.205 0.000 0.853 311 Q CB -0.217 28.613 28.738 0.153 0.000 0.907 311 Q HN 0.473 nan 8.270 nan 0.000 0.418 312 N N 0.257 119.092 118.700 0.226 0.000 2.084 312 N HA -0.157 4.585 4.740 0.004 0.000 0.190 312 N C 1.138 176.822 175.510 0.289 0.000 1.030 312 N CA 1.207 54.397 53.050 0.233 0.000 0.849 312 N CB -0.545 38.112 38.487 0.283 0.000 1.012 312 N HN 0.451 nan 8.380 nan 0.000 0.423 313 W N 1.677 123.094 121.300 0.195 0.000 2.381 313 W HA -0.003 4.659 4.660 0.003 0.000 0.301 313 W C 1.427 178.000 176.519 0.090 0.000 1.205 313 W CA 0.695 58.136 57.345 0.161 0.000 1.285 313 W CB -0.372 29.088 29.460 -0.000 0.000 1.133 313 W HN 0.043 nan 8.180 nan 0.000 0.521 314 L N 0.550 121.934 121.223 0.269 0.000 2.191 314 L HA -0.198 4.144 4.340 0.004 0.000 0.212 314 L C 1.289 178.193 176.870 0.056 0.000 1.103 314 L CA 1.340 56.265 54.840 0.142 0.000 0.769 314 L CB -0.696 41.467 42.059 0.174 0.000 0.908 314 L HN -0.228 nan 8.230 nan 0.000 0.438 315 D N -0.015 120.425 120.400 0.067 0.000 2.340 315 D HA 0.130 4.773 4.640 0.004 0.000 0.217 315 D C 0.932 177.222 176.300 -0.016 0.000 1.081 315 D CA 0.491 54.512 54.000 0.034 0.000 0.842 315 D CB 0.281 41.114 40.800 0.055 0.000 0.934 315 D HN 0.226 nan 8.370 nan 0.000 0.511 316 G N 2.161 110.911 108.800 -0.083 0.000 2.342 316 G HA2 -0.318 3.644 3.960 0.004 0.000 0.267 316 G HA3 -0.318 3.644 3.960 0.004 0.000 0.267 316 G C 0.072 174.909 174.900 -0.104 0.000 0.922 316 G CA 0.118 45.103 45.100 -0.192 0.000 1.342 316 G HN 0.219 nan 8.290 nan 0.000 0.430 317 K N 0.468 120.841 120.400 -0.044 0.000 2.090 317 K HA 0.406 4.729 4.320 0.004 0.000 0.250 317 K C 0.415 176.937 176.600 -0.131 0.000 1.004 317 K CA -0.608 55.620 56.287 -0.099 0.000 0.919 317 K CB 1.419 33.822 32.500 -0.162 0.000 1.045 317 K HN 0.478 nan 8.250 nan 0.000 0.471 318 E N 1.414 121.520 120.200 -0.157 0.000 2.146 318 E HA 0.108 4.461 4.350 0.004 0.000 0.282 318 E C -1.210 175.327 176.600 -0.106 0.000 0.989 318 E CA -0.304 56.059 56.400 -0.061 0.000 0.799 318 E CB 0.624 30.312 29.700 -0.019 0.000 1.088 318 E HN 0.330 nan 8.360 nan 0.000 0.397 319 Y N 2.763 123.184 120.300 0.201 0.000 2.676 319 Y HA 0.131 4.683 4.550 0.003 0.000 0.338 319 Y C 0.432 176.524 175.900 0.319 0.000 1.057 319 Y CA -0.367 57.937 58.100 0.339 0.000 1.314 319 Y CB 0.510 39.240 38.460 0.450 0.000 1.164 319 Y HN 0.219 nan 8.280 nan 0.000 0.509 320 K N 3.634 124.240 120.400 0.344 0.000 2.268 320 K HA 0.379 4.701 4.320 0.004 0.000 0.276 320 K C -0.917 175.735 176.600 0.088 0.000 1.080 320 K CA -0.419 55.992 56.287 0.207 0.000 0.910 320 K CB 0.378 32.979 32.500 0.168 0.000 1.163 320 K HN 0.699 nan 8.250 nan 0.000 0.465 321 c N 4.911 123.407 118.600 -0.174 0.000 2.350 321 c HA 0.461 5.033 4.570 0.004 0.000 0.348 321 c C -0.643 173.298 174.090 -0.249 0.000 1.260 321 c CA -0.516 55.465 56.329 -0.580 0.000 1.966 321 c CB -0.117 41.947 42.510 -0.745 0.000 2.380 321 c HN 0.966 nan 8.230 nan 0.000 0.535 322 K N 5.002 125.272 120.400 -0.217 0.000 2.507 322 K HA 0.613 4.935 4.320 0.004 0.000 0.252 322 K C -1.049 175.463 176.600 -0.146 0.000 0.943 322 K CA -0.517 55.715 56.287 -0.091 0.000 0.808 322 K CB 1.687 34.238 32.500 0.084 0.000 1.142 322 K HN 0.734 nan 8.250 nan 0.000 0.426 323 V N 1.649 121.451 119.914 -0.188 0.000 2.384 323 V HA 0.395 4.518 4.120 0.004 0.000 0.287 323 V C 0.437 176.415 176.094 -0.194 0.000 1.020 323 V CA -0.236 61.893 62.300 -0.285 0.000 0.850 323 V CB 1.266 32.833 31.823 -0.427 0.000 0.987 323 V HN 0.886 nan 8.190 nan 0.000 0.436 324 S N 4.857 120.450 115.700 -0.178 0.000 2.303 324 S HA 0.200 4.672 4.470 0.004 0.000 0.170 324 S C 0.952 175.491 174.600 -0.101 0.000 1.226 324 S CA 1.191 59.326 58.200 -0.108 0.000 1.750 324 S CB -0.655 62.501 63.200 -0.073 0.000 0.714 324 S HN 1.229 nan 8.310 nan 0.000 0.383 325 N N -0.929 117.716 118.700 -0.092 0.000 6.841 325 N HA -0.142 4.601 4.740 0.004 0.000 0.420 325 N C -0.175 175.305 175.510 -0.049 0.000 0.944 325 N CA 1.090 54.097 53.050 -0.071 0.000 1.444 325 N CB -0.283 38.158 38.487 -0.076 0.000 0.807 325 N HN 0.446 nan 8.380 nan 0.000 0.332 326 K N -1.001 119.375 120.400 -0.040 0.000 2.474 326 K HA 0.340 4.662 4.320 0.004 0.000 0.202 326 K C 0.978 177.561 176.600 -0.027 0.000 1.248 326 K CA 0.553 56.822 56.287 -0.031 0.000 0.946 326 K CB 0.519 33.004 32.500 -0.026 0.000 1.102 326 K HN 0.484 nan 8.250 nan 0.000 0.541 327 A N 1.138 123.943 122.820 -0.026 0.000 2.248 327 A HA 0.002 4.325 4.320 0.004 0.000 0.210 327 A C 0.454 178.023 177.584 -0.025 0.000 1.174 327 A CA 0.633 52.658 52.037 -0.020 0.000 0.750 327 A CB -0.153 18.840 19.000 -0.011 0.000 0.780 327 A HN 0.146 nan 8.150 nan 0.000 0.478 328 L N -0.030 121.172 121.223 -0.034 0.000 2.388 328 L HA 0.495 4.838 4.340 0.004 0.000 0.267 328 L C -2.074 174.771 176.870 -0.041 0.000 0.995 328 L CA -1.872 52.943 54.840 -0.042 0.000 0.864 328 L CB 1.591 43.615 42.059 -0.059 0.000 1.216 328 L HN -0.091 nan 8.230 nan 0.000 0.430 329 P HA 0.048 nan 4.420 nan 0.000 0.222 329 P C -0.306 176.974 177.300 -0.035 0.000 1.147 329 P CA 0.853 63.934 63.100 -0.031 0.000 0.790 329 P CB 0.280 31.964 31.700 -0.027 0.000 0.780 330 A N -0.517 122.277 122.820 -0.042 0.000 2.488 330 A HA 0.577 4.899 4.320 0.004 0.000 0.298 330 A C -2.919 174.630 177.584 -0.057 0.000 1.044 330 A CA -1.671 50.339 52.037 -0.046 0.000 0.693 330 A CB 0.890 19.864 19.000 -0.044 0.000 1.272 330 A HN -0.216 nan 8.150 nan 0.000 0.402 331 P HA 0.132 nan 4.420 nan 0.000 0.258 331 P C -0.310 176.946 177.300 -0.074 0.000 1.214 331 P CA 0.439 63.502 63.100 -0.063 0.000 0.872 331 P CB -0.367 31.306 31.700 -0.045 0.000 0.890 332 I N 3.249 123.763 120.570 -0.093 0.000 2.691 332 I HA -0.033 4.140 4.170 0.004 0.000 0.288 332 I C 1.038 177.092 176.117 -0.105 0.000 1.143 332 I CA 0.608 61.845 61.300 -0.105 0.000 1.364 332 I CB -0.452 37.470 38.000 -0.130 0.000 1.435 332 I HN 0.222 nan 8.210 nan 0.000 0.551 333 E N 6.193 126.340 120.200 -0.087 0.000 2.231 333 E HA 0.514 4.866 4.350 0.004 0.000 0.277 333 E C -0.518 176.039 176.600 -0.071 0.000 0.999 333 E CA -0.969 55.386 56.400 -0.075 0.000 0.827 333 E CB 1.882 31.541 29.700 -0.068 0.000 1.101 333 E HN 0.220 nan 8.360 nan 0.000 0.393 334 K N 1.285 121.650 120.400 -0.058 0.000 2.615 334 K HA 0.271 4.594 4.320 0.004 0.000 0.249 334 K C -1.612 174.997 176.600 0.015 0.000 0.977 334 K CA -0.264 56.001 56.287 -0.037 0.000 0.833 334 K CB 1.916 34.376 32.500 -0.065 0.000 1.208 334 K HN 0.339 nan 8.250 nan 0.000 0.443 335 T N 4.577 119.154 114.554 0.038 0.000 2.779 335 T HA 0.568 4.921 4.350 0.004 0.000 0.280 335 T C -0.616 174.154 174.700 0.117 0.000 0.987 335 T CA -0.540 61.610 62.100 0.083 0.000 0.966 335 T CB 0.460 69.356 68.868 0.046 0.000 0.933 335 T HN 0.544 nan 8.240 nan 0.000 0.442 336 I N 2.502 123.193 120.570 0.202 0.000 3.002 336 I HA 0.808 4.981 4.170 0.004 0.000 0.310 336 I C -0.605 175.624 176.117 0.186 0.000 1.087 336 I CA -0.317 61.118 61.300 0.225 0.000 1.017 336 I CB 1.935 40.140 38.000 0.342 0.000 1.226 336 I HN 0.861 nan 8.210 nan 0.000 0.443 337 S N 2.999 118.685 115.700 -0.024 0.000 2.663 337 S HA 0.340 4.813 4.470 0.004 0.000 0.264 337 S C -1.414 172.811 174.600 -0.625 0.000 1.112 337 S CA -1.119 56.821 58.200 -0.433 0.000 0.823 337 S CB 1.180 64.253 63.200 -0.211 0.000 1.111 337 S HN 0.769 nan 8.310 nan 0.000 0.476 338 K N 0.199 120.101 120.400 -0.831 0.000 2.087 338 K HA 0.798 5.121 4.320 0.004 0.000 0.255 338 K C 1.428 177.923 176.600 -0.176 0.000 0.988 338 K CA -0.349 55.691 56.287 -0.412 0.000 0.915 338 K CB 0.893 33.173 32.500 -0.367 0.000 1.043 338 K HN 1.186 nan 8.250 nan 0.000 0.457 339 A N 1.847 124.618 122.820 -0.082 0.000 1.818 339 A HA -0.378 3.944 4.320 0.004 0.000 0.310 339 A C 0.427 178.047 177.584 0.059 0.000 3.572 339 A CA 2.692 54.714 52.037 -0.024 0.000 0.984 339 A CB -1.507 17.400 19.000 -0.154 0.000 0.719 339 A HN 1.024 nan 8.150 nan 0.000 0.500 340 K N -3.470 116.979 120.400 0.083 0.000 4.685 340 K HA 0.017 4.339 4.320 0.004 0.000 0.926 340 K C 0.305 177.062 176.600 0.262 0.000 1.632 340 K CA 0.824 57.186 56.287 0.126 0.000 1.408 340 K CB -1.356 31.182 32.500 0.064 0.000 2.811 340 K HN 1.654 nan 8.250 nan 0.000 0.212 341 G N 2.796 111.783 108.800 0.312 0.000 3.855 341 G HA2 0.153 4.115 3.960 0.004 0.000 0.212 341 G HA3 0.153 4.115 3.960 0.004 0.000 0.212 341 G C -0.291 174.688 174.900 0.130 0.000 1.544 341 G CA 0.734 45.996 45.100 0.270 0.000 0.913 341 G HN 0.667 nan 8.290 nan 0.000 0.691 342 Q N 0.514 120.454 119.800 0.233 0.000 2.656 342 Q HA -0.038 4.304 4.340 0.004 0.000 0.219 342 Q C -2.944 173.216 176.000 0.268 0.000 0.729 342 Q CA -0.425 55.483 55.803 0.174 0.000 0.827 342 Q CB -0.297 28.491 28.738 0.083 0.000 0.603 342 Q HN 0.344 nan 8.270 nan 0.000 0.430 343 P HA 0.069 nan 4.420 nan 0.000 0.266 343 P C -0.963 176.515 177.300 0.298 0.000 1.195 343 P CA 0.493 63.783 63.100 0.317 0.000 0.768 343 P CB 0.433 32.242 31.700 0.182 0.000 0.838 344 R N 1.559 122.302 120.500 0.405 0.000 2.480 344 R HA 0.269 4.611 4.340 0.004 0.000 0.306 344 R C 0.063 176.585 176.300 0.369 0.000 0.958 344 R CA -0.771 55.521 56.100 0.320 0.000 0.861 344 R CB 1.902 32.376 30.300 0.289 0.000 1.171 344 R HN 0.530 nan 8.270 nan 0.000 0.445 345 E N 5.068 125.425 120.200 0.262 0.000 2.324 345 E HA 0.141 4.493 4.350 0.004 0.000 0.271 345 E C -2.018 174.708 176.600 0.209 0.000 1.028 345 E CA -1.840 54.706 56.400 0.243 0.000 0.890 345 E CB 0.773 30.558 29.700 0.142 0.000 1.004 345 E HN 0.173 nan 8.360 nan 0.000 0.431 346 P HA 0.015 nan 4.420 nan 0.000 0.271 346 P C -1.156 176.162 177.300 0.030 0.000 1.218 346 P CA -0.052 63.145 63.100 0.163 0.000 0.780 346 P CB 0.590 32.297 31.700 0.011 0.000 0.901 347 Q N 1.303 121.103 119.800 0.000 0.000 2.400 347 Q HA 0.335 4.677 4.340 0.004 0.000 0.255 347 Q C -0.790 174.915 176.000 -0.492 0.000 1.008 347 Q CA -0.582 55.079 55.803 -0.236 0.000 0.841 347 Q CB 1.320 30.026 28.738 -0.054 0.000 1.220 347 Q HN 0.176 nan 8.270 nan 0.000 0.474 348 V N 4.813 124.376 119.914 -0.585 0.000 2.294 348 V HA 0.326 4.448 4.120 0.004 0.000 0.272 348 V C -0.866 174.894 176.094 -0.557 0.000 1.027 348 V CA -0.680 61.340 62.300 -0.466 0.000 0.823 348 V CB -0.394 31.253 31.823 -0.294 0.000 1.030 348 V HN 0.492 nan 8.190 nan 0.000 0.457 349 Y N 1.772 122.068 120.300 -0.007 0.000 2.377 349 Y HA 0.652 5.204 4.550 0.004 0.000 0.339 349 Y C 0.801 176.727 175.900 0.043 0.000 1.011 349 Y CA -1.028 57.084 58.100 0.018 0.000 1.093 349 Y CB 1.548 40.027 38.460 0.031 0.000 1.201 349 Y HN 0.507 nan 8.280 nan 0.000 0.455 350 T N 4.082 118.751 114.554 0.192 0.000 2.771 350 T HA 0.652 5.004 4.350 0.004 0.000 0.281 350 T C -0.511 174.322 174.700 0.222 0.000 0.982 350 T CA -0.753 61.460 62.100 0.189 0.000 0.978 350 T CB 0.659 69.614 68.868 0.146 0.000 0.930 350 T HN 0.435 nan 8.240 nan 0.000 0.447 351 L N 4.685 126.045 121.223 0.228 0.000 2.325 351 L HA 0.449 4.791 4.340 0.004 0.000 0.281 351 L C -2.308 174.617 176.870 0.091 0.000 1.004 351 L CA -2.575 52.364 54.840 0.164 0.000 0.823 351 L CB 1.710 43.865 42.059 0.160 0.000 1.236 351 L HN 0.344 nan 8.230 nan 0.000 0.415 352 P HA 0.134 nan 4.420 nan 0.000 0.269 352 P C -2.476 174.700 177.300 -0.207 0.000 1.215 352 P CA -1.109 61.930 63.100 -0.101 0.000 0.780 352 P CB -0.512 31.241 31.700 0.089 0.000 0.898 353 P HA -0.003 nan 4.420 nan 0.000 0.267 353 P C 0.064 177.267 177.300 -0.161 0.000 1.200 353 P CA 0.179 63.084 63.100 -0.326 0.000 0.772 353 P CB 0.044 31.463 31.700 -0.468 0.000 0.855 354 S N 2.121 117.754 115.700 -0.111 0.000 2.592 354 S HA 0.204 4.676 4.470 0.004 0.000 0.271 354 S C 1.235 175.810 174.600 -0.041 0.000 1.326 354 S CA -0.559 57.607 58.200 -0.057 0.000 1.024 354 S CB 0.893 64.065 63.200 -0.047 0.000 0.921 354 S HN 0.322 nan 8.310 nan 0.000 0.527 355 R N 1.412 121.905 120.500 -0.011 0.000 2.096 355 R HA -0.094 4.249 4.340 0.004 0.000 0.235 355 R C 1.926 178.225 176.300 -0.003 0.000 1.127 355 R CA 1.795 57.899 56.100 0.006 0.000 0.968 355 R CB -0.421 29.889 30.300 0.017 0.000 0.861 355 R HN 0.782 nan 8.270 nan 0.000 0.440 356 E N 0.521 120.713 120.200 -0.012 0.000 2.333 356 E HA -0.196 4.156 4.350 0.004 0.000 0.198 356 E C 1.553 178.138 176.600 -0.026 0.000 1.007 356 E CA 0.750 57.140 56.400 -0.016 0.000 0.845 356 E CB 0.063 29.751 29.700 -0.020 0.000 0.766 356 E HN 0.431 nan 8.360 nan 0.000 0.507 357 E N 0.129 120.306 120.200 -0.038 0.000 2.452 357 E HA 0.040 4.392 4.350 0.004 0.000 0.197 357 E C 1.457 178.029 176.600 -0.048 0.000 1.022 357 E CA -0.085 56.281 56.400 -0.056 0.000 0.890 357 E CB 0.272 29.918 29.700 -0.090 0.000 0.918 357 E HN 0.196 nan 8.360 nan 0.000 0.496 358 M N 0.596 120.180 119.600 -0.025 0.000 2.682 358 M HA -0.010 4.472 4.480 0.004 0.000 0.235 358 M C 1.684 177.988 176.300 0.008 0.000 1.114 358 M CA 0.849 56.151 55.300 0.003 0.000 1.053 358 M CB 0.128 32.751 32.600 0.039 0.000 1.599 358 M HN 0.060 nan 8.290 nan 0.000 0.520 359 T N -2.843 111.708 114.554 -0.004 0.000 3.081 359 T HA 0.142 4.494 4.350 0.004 0.000 0.250 359 T C 0.811 175.507 174.700 -0.007 0.000 1.100 359 T CA -0.081 62.018 62.100 -0.002 0.000 1.038 359 T CB 0.300 69.166 68.868 -0.005 0.000 0.962 359 T HN 0.038 nan 8.240 nan 0.000 0.516 360 K N 3.078 123.469 120.400 -0.015 0.000 2.098 360 K HA 0.271 4.593 4.320 0.004 0.000 0.258 360 K C 0.491 177.083 176.600 -0.012 0.000 0.973 360 K CA -0.465 55.810 56.287 -0.020 0.000 0.898 360 K CB 1.028 33.505 32.500 -0.037 0.000 1.057 360 K HN 0.344 nan 8.250 nan 0.000 0.447 361 N N 1.242 119.936 118.700 -0.009 0.000 2.273 361 N HA -0.024 4.719 4.740 0.004 0.000 0.231 361 N C -0.761 174.745 175.510 -0.006 0.000 1.134 361 N CA -0.107 52.944 53.050 0.001 0.000 0.856 361 N CB 0.738 39.231 38.487 0.010 0.000 1.068 361 N HN 0.435 nan 8.380 nan 0.000 0.510 362 Q N 0.890 120.674 119.800 -0.026 0.000 2.304 362 Q HA 0.401 4.743 4.340 0.004 0.000 0.270 362 Q C -0.599 175.351 176.000 -0.083 0.000 1.035 362 Q CA -0.938 54.837 55.803 -0.047 0.000 0.781 362 Q CB 3.068 31.774 28.738 -0.053 0.000 1.261 362 Q HN 0.191 nan 8.270 nan 0.000 0.444 363 V N -0.840 119.003 119.914 -0.118 0.000 3.177 363 V HA 0.862 4.984 4.120 0.004 0.000 0.319 363 V C -0.223 175.715 176.094 -0.260 0.000 1.125 363 V CA -0.755 61.429 62.300 -0.193 0.000 1.029 363 V CB 1.884 33.554 31.823 -0.255 0.000 1.119 363 V HN 0.798 nan 8.190 nan 0.000 0.452 364 S N 1.456 116.979 115.700 -0.295 0.000 2.500 364 S HA 0.809 5.282 4.470 0.004 0.000 0.301 364 S C -0.856 173.517 174.600 -0.379 0.000 1.092 364 S CA -0.764 57.249 58.200 -0.312 0.000 1.030 364 S CB 1.164 64.235 63.200 -0.215 0.000 1.031 364 S HN 0.792 nan 8.310 nan 0.000 0.483 365 L N 2.464 123.426 121.223 -0.434 0.000 2.307 365 L HA 0.612 4.954 4.340 0.004 0.000 0.284 365 L C -0.383 176.393 176.870 -0.157 0.000 1.023 365 L CA -0.570 54.040 54.840 -0.383 0.000 0.810 365 L CB 2.006 43.715 42.059 -0.584 0.000 1.231 365 L HN 0.714 nan 8.230 nan 0.000 0.423 366 T N 0.883 115.513 114.554 0.127 0.000 2.809 366 T HA 0.341 4.693 4.350 0.004 0.000 0.284 366 T C -0.478 174.502 174.700 0.467 0.000 0.992 366 T CA -0.533 61.739 62.100 0.287 0.000 0.957 366 T CB 1.178 70.166 68.868 0.200 0.000 0.942 366 T HN 0.739 nan 8.240 nan 0.000 0.439 367 c N 4.932 123.863 118.600 0.551 0.000 2.281 367 c HA 0.771 5.344 4.570 0.004 0.000 0.323 367 c C 0.132 174.354 174.090 0.220 0.000 1.270 367 c CA -1.212 55.305 56.329 0.314 0.000 1.559 367 c CB -1.102 41.440 42.510 0.055 0.000 2.239 367 c HN 1.034 nan 8.230 nan 0.000 0.488 368 L N 5.762 127.076 121.223 0.151 0.000 2.315 368 L HA 0.609 4.951 4.340 0.004 0.000 0.283 368 L C -0.540 176.332 176.870 0.003 0.000 1.089 368 L CA 0.132 54.930 54.840 -0.071 0.000 0.833 368 L CB 0.805 42.895 42.059 0.052 0.000 1.170 368 L HN 0.742 nan 8.230 nan 0.000 0.442 369 V N 5.994 125.912 119.914 0.007 0.000 2.350 369 V HA 0.408 4.531 4.120 0.004 0.000 0.285 369 V C -0.174 176.111 176.094 0.319 0.000 1.014 369 V CA -0.650 61.712 62.300 0.102 0.000 0.831 369 V CB 1.227 33.079 31.823 0.049 0.000 1.000 369 V HN 0.826 nan 8.190 nan 0.000 0.433 370 K N 2.290 122.845 120.400 0.258 0.000 2.352 370 K HA 0.845 5.167 4.320 0.004 0.000 0.240 370 K C 0.628 177.341 176.600 0.189 0.000 1.017 370 K CA -0.328 56.088 56.287 0.215 0.000 0.851 370 K CB 1.888 34.461 32.500 0.123 0.000 1.261 370 K HN 0.932 nan 8.250 nan 0.000 0.451 371 G N 1.043 109.853 108.800 0.017 0.000 2.305 371 G HA2 -0.267 3.695 3.960 0.004 0.000 0.287 371 G HA3 -0.267 3.695 3.960 0.004 0.000 0.287 371 G C -0.394 174.593 174.900 0.145 0.000 1.036 371 G CA 0.795 45.917 45.100 0.037 0.000 0.887 371 G HN 0.581 nan 8.290 nan 0.000 0.505 372 F N -2.001 118.014 119.950 0.107 0.000 2.450 372 F HA 0.887 5.416 4.527 0.004 0.000 0.328 372 F C -0.157 175.788 175.800 0.242 0.000 1.068 372 F CA -2.558 55.477 58.000 0.058 0.000 1.007 372 F CB 1.277 40.114 39.000 -0.272 0.000 1.251 372 F HN 0.147 nan 8.300 nan 0.000 0.492 373 Y N 1.445 121.959 120.300 0.358 0.000 2.424 373 Y HA 0.431 4.983 4.550 0.003 0.000 0.323 373 Y C -2.961 173.210 175.900 0.452 0.000 1.174 373 Y CA -2.279 56.037 58.100 0.361 0.000 1.060 373 Y CB 2.114 40.730 38.460 0.261 0.000 1.314 373 Y HN 0.438 nan 8.280 nan 0.000 0.439 374 P HA 0.157 nan 4.420 nan 0.000 0.286 374 P C 0.387 177.601 177.300 -0.144 0.000 1.293 374 P CA 0.204 62.968 63.100 -0.559 0.000 0.770 374 P CB 0.718 32.145 31.700 -0.455 0.000 1.206 375 S N -2.256 113.194 115.700 -0.417 0.000 2.500 375 S HA -0.096 4.377 4.470 0.004 0.000 0.239 375 S C 0.382 174.883 174.600 -0.166 0.000 0.989 375 S CA 0.679 58.573 58.200 -0.509 0.000 0.951 375 S CB -1.144 61.397 63.200 -1.099 0.000 0.759 375 S HN 0.359 nan 8.310 nan 0.000 0.523 376 D N 1.904 122.247 120.400 -0.095 0.000 2.429 376 D HA 0.358 5.001 4.640 0.004 0.000 0.253 376 D C -0.297 176.016 176.300 0.022 0.000 1.294 376 D CA 0.427 54.420 54.000 -0.010 0.000 1.063 376 D CB -0.058 40.785 40.800 0.071 0.000 1.096 376 D HN 0.435 nan 8.370 nan 0.000 0.516 377 I N 0.008 120.506 120.570 -0.120 0.000 3.174 377 I HA 0.643 4.815 4.170 0.004 0.000 0.313 377 I C -1.402 174.629 176.117 -0.144 0.000 1.155 377 I CA -1.138 60.034 61.300 -0.214 0.000 0.977 377 I CB 2.013 39.600 38.000 -0.689 0.000 1.248 377 I HN 0.203 nan 8.210 nan 0.000 0.453 378 A N 4.885 127.625 122.820 -0.132 0.000 2.476 378 A HA 0.640 4.962 4.320 0.004 0.000 0.280 378 A C -1.562 175.963 177.584 -0.098 0.000 1.081 378 A CA -0.379 51.613 52.037 -0.075 0.000 0.753 378 A CB 1.038 20.023 19.000 -0.025 0.000 1.248 378 A HN 0.312 nan 8.150 nan 0.000 0.424 379 V N 1.971 121.826 119.914 -0.098 0.000 2.532 379 V HA 0.657 4.779 4.120 0.004 0.000 0.295 379 V C 0.100 176.098 176.094 -0.160 0.000 1.041 379 V CA -0.334 61.874 62.300 -0.154 0.000 0.926 379 V CB 1.441 33.179 31.823 -0.141 0.000 0.992 379 V HN 0.970 nan 8.190 nan 0.000 0.457 380 E N 1.509 121.538 120.200 -0.286 0.000 2.408 380 E HA 0.494 4.846 4.350 0.004 0.000 0.275 380 E C -1.880 174.439 176.600 -0.468 0.000 0.935 380 E CA -0.632 55.523 56.400 -0.408 0.000 0.775 380 E CB 2.429 32.080 29.700 -0.081 0.000 1.277 380 E HN 0.597 nan 8.360 nan 0.000 0.455 381 W N 0.890 121.859 121.300 -0.551 0.000 2.627 381 W HA 0.419 5.081 4.660 0.003 0.000 0.339 381 W C -0.209 176.321 176.519 0.020 0.000 1.058 381 W CA -0.212 57.017 57.345 -0.192 0.000 1.223 381 W CB 1.558 30.928 29.460 -0.150 0.000 1.389 381 W HN 0.324 nan 8.180 nan 0.000 0.541 382 E N 0.826 121.232 120.200 0.344 0.000 2.312 382 E HA 0.441 4.794 4.350 0.004 0.000 0.267 382 E C -1.264 175.562 176.600 0.377 0.000 0.894 382 E CA -1.083 55.491 56.400 0.291 0.000 0.773 382 E CB 2.314 32.109 29.700 0.159 0.000 1.241 382 E HN 0.109 nan 8.360 nan 0.000 0.432 383 S N 2.077 117.935 115.700 0.264 0.000 2.438 383 S HA 0.217 4.689 4.470 0.004 0.000 0.316 383 S C 0.487 175.062 174.600 -0.041 0.000 1.084 383 S CA -0.228 58.029 58.200 0.095 0.000 1.107 383 S CB 0.022 63.322 63.200 0.166 0.000 0.981 383 S HN 0.705 nan 8.310 nan 0.000 0.466 384 N N 3.409 122.009 118.700 -0.166 0.000 2.289 384 N HA -0.225 4.517 4.740 0.004 0.000 0.225 384 N C 0.775 176.258 175.510 -0.046 0.000 0.871 384 N CA 2.334 55.306 53.050 -0.130 0.000 2.759 384 N CB -1.397 37.019 38.487 -0.119 0.000 0.818 384 N HN 0.899 nan 8.380 nan 0.000 0.471 385 G N -0.328 108.467 108.800 -0.008 0.000 4.449 385 G HA2 0.166 4.128 3.960 0.004 0.000 0.195 385 G HA3 0.166 4.128 3.960 0.004 0.000 0.195 385 G C -0.325 174.596 174.900 0.036 0.000 0.806 385 G CA -0.131 44.978 45.100 0.015 0.000 0.774 385 G HN 0.270 nan 8.290 nan 0.000 0.508 386 Q N 0.429 120.260 119.800 0.052 0.000 2.421 386 Q HA 0.448 4.790 4.340 0.004 0.000 0.280 386 Q C -2.833 173.233 176.000 0.110 0.000 1.085 386 Q CA -2.220 53.623 55.803 0.067 0.000 0.807 386 Q CB 3.102 31.869 28.738 0.048 0.000 1.405 386 Q HN -0.039 nan 8.270 nan 0.000 0.419 387 P HA -0.062 nan 4.420 nan 0.000 0.262 387 P C -0.909 176.507 177.300 0.193 0.000 1.182 387 P CA 0.278 63.473 63.100 0.158 0.000 0.761 387 P CB 0.515 32.296 31.700 0.135 0.000 0.795 388 E N 2.177 122.540 120.200 0.272 0.000 2.133 388 E HA 0.193 4.545 4.350 0.004 0.000 0.274 388 E C 0.282 177.081 176.600 0.331 0.000 0.930 388 E CA -0.235 56.340 56.400 0.292 0.000 0.770 388 E CB 0.105 30.020 29.700 0.359 0.000 1.104 388 E HN 0.272 nan 8.360 nan 0.000 0.403 389 N N 3.009 121.823 118.700 0.190 0.000 2.336 389 N HA 0.048 4.790 4.740 0.004 0.000 0.189 389 N C -0.114 175.380 175.510 -0.026 0.000 1.113 389 N CA -0.001 53.099 53.050 0.083 0.000 0.858 389 N CB 0.198 38.704 38.487 0.033 0.000 0.970 389 N HN 0.371 nan 8.380 nan 0.000 0.471 390 N N 0.646 119.381 118.700 0.059 0.000 2.575 390 N HA 0.053 4.795 4.740 0.004 0.000 0.275 390 N C -1.293 174.206 175.510 -0.018 0.000 1.202 390 N CA -0.264 52.775 53.050 -0.017 0.000 0.945 390 N CB 0.181 38.661 38.487 -0.012 0.000 1.247 390 N HN 0.319 nan 8.380 nan 0.000 0.510 391 Y N -1.769 118.501 120.300 -0.050 0.000 2.562 391 Y HA 0.674 5.227 4.550 0.004 0.000 0.343 391 Y C -0.969 174.924 175.900 -0.012 0.000 1.025 391 Y CA -1.302 56.750 58.100 -0.079 0.000 1.082 391 Y CB 1.126 39.563 38.460 -0.037 0.000 1.264 391 Y HN -0.304 nan 8.280 nan 0.000 0.478 392 K N 2.453 122.936 120.400 0.139 0.000 2.463 392 K HA 0.418 4.741 4.320 0.004 0.000 0.255 392 K C -1.321 175.416 176.600 0.229 0.000 0.942 392 K CA -0.653 55.697 56.287 0.105 0.000 0.814 392 K CB 1.958 34.475 32.500 0.029 0.000 1.122 392 K HN 0.895 nan 8.250 nan 0.000 0.425 393 T N 1.784 116.482 114.554 0.239 0.000 2.794 393 T HA 0.255 4.607 4.350 0.004 0.000 0.280 393 T C 0.168 174.955 174.700 0.145 0.000 0.987 393 T CA -0.490 61.751 62.100 0.234 0.000 0.993 393 T CB 1.109 70.130 68.868 0.256 0.000 0.939 393 T HN 0.614 nan 8.240 nan 0.000 0.449 394 T N 2.317 116.959 114.554 0.147 0.000 2.913 394 T HA 0.408 4.760 4.350 0.004 0.000 0.297 394 T C -2.569 172.172 174.700 0.068 0.000 1.029 394 T CA -1.837 60.322 62.100 0.098 0.000 1.104 394 T CB 0.251 69.187 68.868 0.113 0.000 0.964 394 T HN 0.177 nan 8.240 nan 0.000 0.532 395 P HA 0.189 nan 4.420 nan 0.000 0.265 395 P C -2.534 174.767 177.300 0.002 0.000 1.187 395 P CA -1.256 61.857 63.100 0.021 0.000 0.766 395 P CB -0.818 30.891 31.700 0.015 0.000 0.820 396 P HA 0.009 nan 4.420 nan 0.000 0.267 396 P C -0.532 176.847 177.300 0.131 0.000 1.209 396 P CA 0.284 63.437 63.100 0.088 0.000 0.763 396 P CB 0.145 31.882 31.700 0.061 0.000 0.816 397 V N 2.332 122.224 119.914 -0.036 0.000 2.656 397 V HA 0.573 4.696 4.120 0.004 0.000 0.307 397 V C -0.117 175.917 176.094 -0.100 0.000 1.051 397 V CA -1.556 60.724 62.300 -0.033 0.000 0.893 397 V CB 1.409 33.113 31.823 -0.199 0.000 0.999 397 V HN 0.370 nan 8.190 nan 0.000 0.426 398 L N 1.062 122.178 121.223 -0.178 0.000 2.361 398 L HA 0.697 5.039 4.340 0.004 0.000 0.278 398 L C 0.088 176.866 176.870 -0.153 0.000 1.113 398 L CA 0.382 54.905 54.840 -0.529 0.000 0.849 398 L CB 0.218 41.738 42.059 -0.898 0.000 1.155 398 L HN 0.742 nan 8.230 nan 0.000 0.452 399 D N 2.103 122.439 120.400 -0.107 0.000 2.411 399 D HA 0.233 4.875 4.640 0.004 0.000 0.251 399 D C 1.037 177.290 176.300 -0.079 0.000 1.201 399 D CA -0.170 53.830 54.000 0.000 0.000 0.996 399 D CB 1.757 42.553 40.800 -0.007 0.000 1.101 399 D HN 0.701 nan 8.370 nan 0.000 0.504 400 S N 0.146 115.808 115.700 -0.063 0.000 2.387 400 S HA -0.221 4.251 4.470 0.004 0.000 0.230 400 S C 1.332 175.887 174.600 -0.075 0.000 1.035 400 S CA 1.351 59.513 58.200 -0.062 0.000 1.014 400 S CB -0.316 62.849 63.200 -0.058 0.000 0.836 400 S HN 0.623 nan 8.310 nan 0.000 0.466 401 D N 0.823 121.173 120.400 -0.084 0.000 2.190 401 D HA -0.092 4.551 4.640 0.004 0.000 0.200 401 D C 1.466 177.707 176.300 -0.098 0.000 0.992 401 D CA 1.490 55.441 54.000 -0.082 0.000 0.854 401 D CB -0.614 40.140 40.800 -0.077 0.000 0.936 401 D HN 0.515 nan 8.370 nan 0.000 0.462 402 G N -1.106 107.616 108.800 -0.131 0.000 2.132 402 G HA2 -0.223 3.739 3.960 0.004 0.000 0.234 402 G HA3 -0.223 3.739 3.960 0.004 0.000 0.234 402 G C 0.367 175.170 174.900 -0.162 0.000 0.989 402 G CA 0.530 45.537 45.100 -0.155 0.000 0.676 402 G HN 0.440 nan 8.290 nan 0.000 0.522 403 S N -1.158 114.441 115.700 -0.168 0.000 2.767 403 S HA 0.894 5.366 4.470 0.004 0.000 0.300 403 S C -0.385 173.988 174.600 -0.377 0.000 1.123 403 S CA -0.515 57.610 58.200 -0.125 0.000 0.992 403 S CB 1.124 64.273 63.200 -0.085 0.000 1.138 403 S HN 0.275 nan 8.310 nan 0.000 0.550 404 F N 1.182 120.920 119.950 -0.354 0.000 2.523 404 F HA 0.694 5.223 4.527 0.003 0.000 0.329 404 F C -0.190 175.063 175.800 -0.913 0.000 1.061 404 F CA -0.800 56.829 58.000 -0.618 0.000 0.967 404 F CB 1.339 39.921 39.000 -0.696 0.000 1.218 404 F HN 0.585 nan 8.300 nan 0.000 0.480 405 F N 1.626 121.310 119.950 -0.445 0.000 2.643 405 F HA 0.891 5.420 4.527 0.003 0.000 0.314 405 F C -2.039 173.800 175.800 0.066 0.000 1.096 405 F CA -1.432 56.408 58.000 -0.267 0.000 0.953 405 F CB 1.496 40.399 39.000 -0.162 0.000 1.345 405 F HN 0.383 nan 8.300 nan 0.000 0.468 406 L N 0.023 121.314 121.223 0.113 0.000 2.600 406 L HA 0.735 5.077 4.340 0.004 0.000 0.257 406 L C -2.264 174.619 176.870 0.022 0.000 1.048 406 L CA -1.385 53.473 54.840 0.029 0.000 0.869 406 L CB 1.619 43.759 42.059 0.136 0.000 1.482 406 L HN 0.778 nan 8.230 nan 0.000 0.408 407 Y N -0.702 119.711 120.300 0.189 0.000 2.499 407 Y HA 0.783 5.335 4.550 0.003 0.000 0.347 407 Y C -0.052 175.960 175.900 0.187 0.000 0.987 407 Y CA -0.486 57.739 58.100 0.209 0.000 1.044 407 Y CB 2.606 41.185 38.460 0.197 0.000 1.245 407 Y HN 0.770 nan 8.280 nan 0.000 0.461 408 S N 2.645 118.590 115.700 0.408 0.000 2.594 408 S HA 0.402 4.875 4.470 0.004 0.000 0.296 408 S C -1.386 173.451 174.600 0.394 0.000 1.124 408 S CA -0.841 57.600 58.200 0.402 0.000 1.011 408 S CB 0.593 64.049 63.200 0.425 0.000 1.016 408 S HN 0.596 nan 8.310 nan 0.000 0.485 409 K N 4.637 125.157 120.400 0.200 0.000 2.389 409 K HA 0.422 4.744 4.320 0.004 0.000 0.261 409 K C -1.255 175.206 176.600 -0.231 0.000 1.014 409 K CA -0.732 55.548 56.287 -0.013 0.000 0.920 409 K CB 0.715 33.208 32.500 -0.011 0.000 1.149 409 K HN 0.495 nan 8.250 nan 0.000 0.444 410 L N 4.548 125.395 121.223 -0.626 0.000 2.283 410 L HA 0.243 4.585 4.340 0.004 0.000 0.287 410 L C -0.755 175.799 176.870 -0.526 0.000 1.073 410 L CA 0.433 54.790 54.840 -0.806 0.000 0.822 410 L CB 1.018 42.074 42.059 -1.672 0.000 1.186 410 L HN 0.532 nan 8.230 nan 0.000 0.436 411 T N 5.431 119.787 114.554 -0.330 0.000 2.727 411 T HA 0.491 4.844 4.350 0.004 0.000 0.298 411 T C 0.123 174.681 174.700 -0.236 0.000 0.942 411 T CA -0.382 61.562 62.100 -0.259 0.000 0.997 411 T CB 0.527 69.295 68.868 -0.166 0.000 0.917 411 T HN 0.492 nan 8.240 nan 0.000 0.487 412 V N 0.302 120.051 119.914 -0.275 0.000 3.177 412 V HA 0.707 4.829 4.120 0.004 0.000 0.319 412 V C -0.262 175.783 176.094 -0.081 0.000 1.125 412 V CA -1.257 60.930 62.300 -0.187 0.000 1.029 412 V CB 1.774 33.398 31.823 -0.332 0.000 1.119 412 V HN 0.547 nan 8.190 nan 0.000 0.452 413 D N 0.559 120.963 120.400 0.007 0.000 2.304 413 D HA 0.200 4.842 4.640 0.004 0.000 0.250 413 D C 1.006 177.356 176.300 0.083 0.000 1.107 413 D CA 0.112 54.134 54.000 0.037 0.000 0.885 413 D CB 1.667 42.503 40.800 0.060 0.000 1.192 413 D HN 0.797 nan 8.370 nan 0.000 0.436 414 K N 1.770 122.208 120.400 0.064 0.000 2.089 414 K HA -0.235 4.087 4.320 0.004 0.000 0.210 414 K C 1.707 178.404 176.600 0.161 0.000 1.048 414 K CA 1.901 58.251 56.287 0.104 0.000 0.926 414 K CB -0.120 32.418 32.500 0.063 0.000 0.714 414 K HN 0.488 nan 8.250 nan 0.000 0.448 415 S N 0.372 116.142 115.700 0.117 0.000 2.368 415 S HA -0.115 4.357 4.470 0.004 0.000 0.225 415 S C 2.022 176.707 174.600 0.141 0.000 1.030 415 S CA 0.628 58.894 58.200 0.110 0.000 0.999 415 S CB -0.323 62.923 63.200 0.076 0.000 0.844 415 S HN 0.275 nan 8.310 nan 0.000 0.459 416 R N 0.054 120.662 120.500 0.180 0.000 2.148 416 R HA 0.041 4.383 4.340 0.004 0.000 0.227 416 R C 1.946 178.473 176.300 0.378 0.000 1.103 416 R CA 0.995 57.245 56.100 0.250 0.000 0.983 416 R CB -0.782 29.689 30.300 0.284 0.000 0.874 416 R HN 0.792 nan 8.270 nan 0.000 0.451 417 W N 1.334 122.734 121.300 0.166 0.000 2.480 417 W HA -0.084 4.579 4.660 0.004 0.000 0.299 417 W C 1.262 177.863 176.519 0.137 0.000 1.187 417 W CA 0.614 58.070 57.345 0.185 0.000 1.347 417 W CB 0.067 29.564 29.460 0.062 0.000 1.121 417 W HN 0.096 nan 8.180 nan 0.000 0.533 418 Q N 0.456 120.336 119.800 0.134 0.000 2.364 418 Q HA -0.201 4.142 4.340 0.004 0.000 0.209 418 Q C 1.581 177.554 176.000 -0.046 0.000 0.977 418 Q CA 1.114 56.931 55.803 0.023 0.000 0.885 418 Q CB -0.259 28.539 28.738 0.100 0.000 0.941 418 Q HN 0.524 nan 8.270 nan 0.000 0.464 419 Q N -0.479 119.306 119.800 -0.026 0.000 2.253 419 Q HA 0.119 4.462 4.340 0.004 0.000 0.210 419 Q C 0.504 176.446 176.000 -0.096 0.000 0.907 419 Q CA 0.179 55.958 55.803 -0.039 0.000 0.948 419 Q CB 0.298 29.035 28.738 -0.002 0.000 1.033 419 Q HN 0.443 nan 8.270 nan 0.000 0.471 420 G N 2.047 110.735 108.800 -0.187 0.000 2.305 420 G HA2 -0.339 3.623 3.960 0.004 0.000 0.287 420 G HA3 -0.339 3.623 3.960 0.004 0.000 0.287 420 G C -0.214 174.557 174.900 -0.215 0.000 1.036 420 G CA 0.491 45.444 45.100 -0.245 0.000 0.887 420 G HN 0.485 nan 8.290 nan 0.000 0.505 421 N N -0.937 117.641 118.700 -0.203 0.000 2.520 421 N HA 0.411 5.153 4.740 0.004 0.000 0.273 421 N C 0.525 175.818 175.510 -0.360 0.000 1.155 421 N CA -0.437 52.466 53.050 -0.245 0.000 0.967 421 N CB 0.899 39.262 38.487 -0.206 0.000 1.092 421 N HN 0.064 nan 8.380 nan 0.000 0.457 422 V N 4.612 124.312 119.914 -0.356 0.000 2.508 422 V HA 0.219 4.342 4.120 0.004 0.000 0.281 422 V C -0.377 175.457 176.094 -0.433 0.000 1.041 422 V CA 0.279 62.428 62.300 -0.251 0.000 1.016 422 V CB -0.546 31.204 31.823 -0.123 0.000 0.984 422 V HN 0.528 nan 8.190 nan 0.000 0.478 423 F N 2.843 122.920 119.950 0.211 0.000 2.575 423 F HA 0.731 5.260 4.527 0.004 0.000 0.330 423 F C 0.370 176.342 175.800 0.286 0.000 1.056 423 F CA -0.522 57.682 58.000 0.339 0.000 0.964 423 F CB 2.156 41.473 39.000 0.530 0.000 1.258 423 F HN 0.391 nan 8.300 nan 0.000 0.484 424 S N 0.698 116.670 115.700 0.453 0.000 2.562 424 S HA 0.441 4.913 4.470 0.004 0.000 0.274 424 S C -1.347 173.002 174.600 -0.418 0.000 1.160 424 S CA -0.837 57.378 58.200 0.025 0.000 0.933 424 S CB 0.672 63.892 63.200 0.034 0.000 1.100 424 S HN 0.982 nan 8.310 nan 0.000 0.468 425 c N 3.946 122.056 118.600 -0.817 0.000 2.295 425 c HA 0.877 5.449 4.570 0.004 0.000 0.331 425 c C 0.058 173.814 174.090 -0.557 0.000 1.280 425 c CA -0.337 55.359 56.329 -1.056 0.000 1.746 425 c CB -0.124 41.445 42.510 -1.568 0.000 2.328 425 c HN 0.722 nan 8.230 nan 0.000 0.521 426 S N 4.259 119.689 115.700 -0.451 0.000 2.532 426 S HA 0.465 4.937 4.470 0.004 0.000 0.318 426 S C -0.218 174.167 174.600 -0.358 0.000 1.083 426 S CA -0.410 57.584 58.200 -0.344 0.000 1.131 426 S CB 0.792 63.955 63.200 -0.062 0.000 0.973 426 S HN 0.770 nan 8.310 nan 0.000 0.468 427 V N 4.987 124.637 119.914 -0.440 0.000 2.439 427 V HA 0.446 4.568 4.120 0.004 0.000 0.282 427 V C -0.103 175.819 176.094 -0.286 0.000 1.039 427 V CA -0.361 61.743 62.300 -0.327 0.000 0.913 427 V CB 1.195 32.837 31.823 -0.303 0.000 0.983 427 V HN 0.820 nan 8.190 nan 0.000 0.460 428 M N 5.387 124.902 119.600 -0.141 0.000 2.085 428 M HA 0.517 4.999 4.480 0.004 0.000 0.309 428 M C -0.988 175.311 176.300 -0.002 0.000 0.947 428 M CA -0.245 55.044 55.300 -0.019 0.000 0.918 428 M CB 1.263 33.904 32.600 0.068 0.000 1.504 428 M HN 0.807 nan 8.290 nan 0.000 0.420 429 H N 0.515 119.521 119.070 -0.107 0.000 2.974 429 H HA 0.194 4.752 4.556 0.004 0.000 0.366 429 H C 0.370 175.660 175.328 -0.064 0.000 1.155 429 H CA -0.467 55.500 56.048 -0.134 0.000 1.186 429 H CB 1.615 31.264 29.762 -0.188 0.000 1.799 429 H HN 0.787 nan 8.280 nan 0.000 0.541 430 E N 3.119 122.872 120.200 -0.746 0.000 2.172 430 E HA -0.286 4.066 4.350 0.004 0.000 0.213 430 E C 0.684 177.158 176.600 -0.211 0.000 1.051 430 E CA 1.899 57.928 56.400 -0.618 0.000 0.860 430 E CB -0.136 29.179 29.700 -0.641 0.000 0.755 430 E HN 0.599 nan 8.360 nan 0.000 0.462 431 A N 0.571 123.165 122.820 -0.377 0.000 2.411 431 A HA 0.276 4.598 4.320 0.004 0.000 0.251 431 A C 0.391 178.044 177.584 0.116 0.000 1.317 431 A CA -0.195 51.848 52.037 0.011 0.000 0.904 431 A CB -0.051 19.024 19.000 0.126 0.000 0.993 431 A HN 0.134 nan 8.150 nan 0.000 0.504 432 L N -2.077 119.224 121.223 0.130 0.000 2.358 432 L HA 0.322 4.664 4.340 0.004 0.000 0.268 432 L C 1.785 178.766 176.870 0.185 0.000 1.032 432 L CA -1.021 53.902 54.840 0.138 0.000 0.805 432 L CB 0.563 42.679 42.059 0.094 0.000 1.253 432 L HN 0.424 nan 8.230 nan 0.000 0.452 433 H N 1.222 120.312 119.070 0.033 0.000 2.325 433 H HA -0.169 4.389 4.556 0.004 0.000 0.293 433 H C 0.577 175.902 175.328 -0.004 0.000 1.106 433 H CA 1.977 58.035 56.048 0.017 0.000 1.247 433 H CB 0.265 30.037 29.762 0.015 0.000 1.359 433 H HN 0.449 nan 8.280 nan 0.000 0.488 434 N N -1.287 117.423 118.700 0.016 0.000 2.588 434 N HA 0.050 4.792 4.740 0.004 0.000 0.298 434 N C -0.861 174.634 175.510 -0.025 0.000 1.718 434 N CA 0.105 53.077 53.050 -0.131 0.000 0.888 434 N CB 0.478 38.876 38.487 -0.148 0.000 1.389 434 N HN 0.519 nan 8.380 nan 0.000 0.491 435 H N -1.233 117.867 119.070 0.049 0.000 3.366 435 H HA -0.264 4.295 4.556 0.004 0.000 0.233 435 H C -0.863 174.533 175.328 0.112 0.000 1.102 435 H CA 1.029 57.106 56.048 0.049 0.000 1.184 435 H CB -1.008 28.776 29.762 0.037 0.000 1.216 435 H HN 0.479 nan 8.280 nan 0.000 0.317 436 Y N 0.230 120.586 120.300 0.094 0.000 2.492 436 Y HA 0.519 5.071 4.550 0.004 0.000 0.346 436 Y C -0.689 175.230 175.900 0.031 0.000 0.997 436 Y CA -0.084 58.040 58.100 0.039 0.000 1.025 436 Y CB 1.980 40.447 38.460 0.013 0.000 1.263 436 Y HN 0.075 nan 8.280 nan 0.000 0.454 437 T N 4.352 118.443 114.554 -0.773 0.000 2.821 437 T HA 0.419 4.771 4.350 0.004 0.000 0.306 437 T C -1.770 172.491 174.700 -0.732 0.000 1.313 437 T CA -0.991 60.782 62.100 -0.545 0.000 1.012 437 T CB 2.124 70.833 68.868 -0.265 0.000 1.298 437 T HN 0.619 nan 8.240 nan 0.000 0.502 438 Q N 0.486 120.059 119.800 -0.379 0.000 2.320 438 Q HA 0.516 4.858 4.340 0.004 0.000 0.272 438 Q C -1.951 173.945 176.000 -0.173 0.000 1.023 438 Q CA -0.765 54.868 55.803 -0.283 0.000 0.855 438 Q CB 1.723 30.381 28.738 -0.132 0.000 1.367 438 Q HN 0.391 nan 8.270 nan 0.000 0.406 439 K N 1.565 121.852 120.400 -0.189 0.000 2.443 439 K HA 0.418 4.740 4.320 0.004 0.000 0.252 439 K C -1.486 175.057 176.600 -0.095 0.000 0.933 439 K CA -0.416 55.795 56.287 -0.127 0.000 0.792 439 K CB 2.323 34.739 32.500 -0.141 0.000 1.185 439 K HN 0.606 nan 8.250 nan 0.000 0.425 440 S N 3.802 119.497 115.700 -0.008 0.000 2.462 440 S HA 0.474 4.946 4.470 0.004 0.000 0.294 440 S C -0.556 174.136 174.600 0.154 0.000 1.144 440 S CA -0.732 57.507 58.200 0.065 0.000 1.088 440 S CB 0.493 63.728 63.200 0.058 0.000 1.009 440 S HN 0.517 nan 8.310 nan 0.000 0.484 441 L N 4.774 126.167 121.223 0.283 0.000 2.276 441 L HA 0.534 4.877 4.340 0.004 0.000 0.286 441 L C -0.420 176.704 176.870 0.425 0.000 1.024 441 L CA -0.301 54.807 54.840 0.447 0.000 0.826 441 L CB 1.373 43.840 42.059 0.681 0.000 1.211 441 L HN 0.876 nan 8.230 nan 0.000 0.422 442 S N 3.973 119.815 115.700 0.236 0.000 2.541 442 S HA 0.441 4.913 4.470 0.004 0.000 0.280 442 S C -0.780 173.711 174.600 -0.182 0.000 1.112 442 S CA -0.910 57.271 58.200 -0.033 0.000 0.925 442 S CB 2.064 65.244 63.200 -0.033 0.000 1.067 442 S HN 0.417 nan 8.310 nan 0.000 0.479 443 L N 2.647 123.529 121.223 -0.569 0.000 2.559 443 L HA 0.547 4.889 4.340 0.004 0.000 0.274 443 L C 0.248 177.021 176.870 -0.161 0.000 1.205 443 L CA 2.248 56.790 54.840 -0.496 0.000 0.907 443 L CB -0.577 41.059 42.059 -0.705 0.000 1.153 443 L HN 1.311 nan 8.230 nan 0.000 0.490 444 S N 0.000 115.680 115.700 -0.033 0.000 2.498 444 S HA 0.000 4.472 4.470 0.004 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