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 1nye_1_B DATA FIRST_RESID 221 DATA SEQUENCE MTIHKKGQAH WEGDIKRGKG TVSTESGVLN QQPYGFNTRF EGEKGTNPEE DATA SEQUENCE LIGAAHAACF SMALSLMLGE AGFTPTSIDT TADVSLDKVD AGFAITKIAL DATA SEQUENCE KSEVAVPGID ASTFDGIIQK AKAGCPVSQV LKAEITLDYQ LKS 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 221 M HA 0.000 nan 4.480 nan 0.000 0.227 221 M C 0.000 176.295 176.300 -0.008 0.000 1.140 221 M CA 0.000 55.303 55.300 0.005 0.000 0.988 221 M CB 0.000 32.600 32.600 0.001 0.000 1.302 222 T N 2.000 116.550 114.554 -0.005 0.000 2.832 222 T HA 0.686 5.036 4.350 0.001 0.000 0.296 222 T C -0.245 174.398 174.700 -0.094 0.000 0.968 222 T CA -0.189 61.871 62.100 -0.067 0.000 1.107 222 T CB 0.454 69.281 68.868 -0.069 0.000 0.916 222 T HN 0.602 nan 8.240 nan 0.000 0.517 223 I N 5.294 125.762 120.570 -0.169 0.000 2.392 223 I HA 0.356 4.527 4.170 0.001 0.000 0.295 223 I C 0.330 176.272 176.117 -0.291 0.000 0.985 223 I CA -0.884 60.339 61.300 -0.128 0.000 1.221 223 I CB 1.022 38.980 38.000 -0.070 0.000 1.366 223 I HN 0.597 nan 8.210 nan 0.000 0.467 224 H N 5.307 124.377 119.070 0.000 0.000 2.505 224 H HA 0.494 5.051 4.556 0.001 0.000 0.338 224 H C -0.951 174.377 175.328 0.001 0.000 1.057 224 H CA -0.941 55.107 56.048 0.001 0.000 1.202 224 H CB 2.030 31.793 29.762 0.001 0.000 1.466 224 H HN 0.300 nan 8.280 nan 0.000 0.499 225 K N 2.507 122.963 120.400 0.092 0.000 2.427 225 K HA 0.387 4.708 4.320 0.001 0.000 0.252 225 K C -0.674 175.959 176.600 0.055 0.000 0.931 225 K CA -0.652 55.669 56.287 0.057 0.000 0.793 225 K CB 2.225 34.739 32.500 0.024 0.000 1.211 225 K HN 0.463 nan 8.250 nan 0.000 0.426 226 K N 0.606 121.032 120.400 0.044 0.000 2.267 226 K HA 0.778 5.099 4.320 0.001 0.000 0.246 226 K C -0.270 176.343 176.600 0.022 0.000 0.954 226 K CA -1.301 55.008 56.287 0.036 0.000 0.824 226 K CB 2.188 34.710 32.500 0.036 0.000 1.167 226 K HN 0.654 nan 8.250 nan 0.000 0.431 227 G N 0.595 109.406 108.800 0.018 0.000 2.533 227 G HA2 0.451 4.412 3.960 0.001 0.000 0.304 227 G HA3 0.451 4.412 3.960 0.001 0.000 0.304 227 G C -1.432 173.479 174.900 0.019 0.000 1.263 227 G CA -0.250 44.856 45.100 0.010 0.000 0.964 227 G HN 0.376 nan 8.290 nan 0.000 0.479 228 Q N -1.079 118.734 119.800 0.022 0.000 2.501 228 Q HA 0.690 5.030 4.340 0.001 0.000 0.288 228 Q C -1.445 174.594 176.000 0.064 0.000 1.051 228 Q CA -0.901 54.930 55.803 0.047 0.000 0.788 228 Q CB 2.799 31.569 28.738 0.054 0.000 1.469 228 Q HN 0.983 nan 8.270 nan 0.000 0.416 229 A N 1.194 124.084 122.820 0.116 0.000 2.604 229 A HA 0.606 4.927 4.320 0.001 0.000 0.295 229 A C -2.182 175.578 177.584 0.292 0.000 1.067 229 A CA -0.467 51.685 52.037 0.191 0.000 0.683 229 A CB 1.581 20.676 19.000 0.158 0.000 1.281 229 A HN 0.786 nan 8.150 nan 0.000 0.407 230 H N 0.405 119.628 119.070 0.255 0.000 2.690 230 H HA 0.749 5.305 4.556 0.001 0.000 0.368 230 H C -1.554 173.969 175.328 0.325 0.000 1.150 230 H CA -0.469 55.714 56.048 0.224 0.000 1.174 230 H CB 1.356 31.195 29.762 0.128 0.000 1.684 230 H HN 0.772 nan 8.280 nan 0.000 0.538 231 W N 4.231 125.259 121.300 -0.454 0.000 3.217 231 W HA 0.370 5.030 4.660 0.001 0.000 0.323 231 W C -1.715 174.606 176.519 -0.331 0.000 1.216 231 W CA -0.519 56.668 57.345 -0.263 0.000 1.194 231 W CB 2.252 31.648 29.460 -0.106 0.000 1.397 231 W HN 0.765 nan 8.180 nan 0.000 0.537 232 E N 2.593 122.391 120.200 -0.670 0.000 2.263 232 E HA 0.509 4.859 4.350 0.001 0.000 0.268 232 E C 0.324 176.786 176.600 -0.231 0.000 0.884 232 E CA -0.282 55.935 56.400 -0.304 0.000 0.766 232 E CB 2.071 31.636 29.700 -0.225 0.000 1.196 232 E HN 0.737 nan 8.360 nan 0.000 0.416 233 G N 3.501 112.324 108.800 0.038 0.000 2.601 233 G HA2 -0.289 3.671 3.960 0.001 0.000 0.261 233 G HA3 -0.289 3.671 3.960 0.001 0.000 0.261 233 G C -0.064 174.982 174.900 0.244 0.000 1.289 233 G CA -0.125 45.030 45.100 0.092 0.000 0.920 233 G HN 0.711 nan 8.290 nan 0.000 0.571 234 D N -0.593 119.888 120.400 0.135 0.000 2.505 234 D HA 0.012 4.652 4.640 0.001 0.000 0.229 234 D C 1.943 178.394 176.300 0.251 0.000 1.215 234 D CA 0.756 54.833 54.000 0.128 0.000 0.880 234 D CB 0.229 41.053 40.800 0.040 0.000 1.228 234 D HN 0.336 nan 8.370 nan 0.000 0.497 235 I N 2.390 123.029 120.570 0.115 0.000 2.202 235 I HA -0.186 3.984 4.170 0.001 0.000 0.242 235 I C 2.356 178.501 176.117 0.047 0.000 1.091 235 I CA 1.282 62.626 61.300 0.073 0.000 1.368 235 I CB -0.522 37.396 38.000 -0.136 0.000 1.058 235 I HN 0.369 nan 8.210 nan 0.000 0.410 236 K N 0.536 120.835 120.400 -0.169 0.000 2.352 236 K HA 0.067 4.388 4.320 0.001 0.000 0.194 236 K C 2.046 178.648 176.600 0.004 0.000 1.038 236 K CA 0.507 56.657 56.287 -0.229 0.000 1.023 236 K CB 0.428 32.659 32.500 -0.449 0.000 0.840 236 K HN 0.058 nan 8.250 nan 0.000 0.519 237 R N 0.296 120.800 120.500 0.005 0.000 2.290 237 R HA 0.167 4.507 4.340 0.001 0.000 0.197 237 R C 0.522 176.795 176.300 -0.045 0.000 0.913 237 R CA 0.338 56.433 56.100 -0.009 0.000 1.040 237 R CB 0.016 30.305 30.300 -0.018 0.000 0.992 237 R HN 0.130 nan 8.270 nan 0.000 0.500 238 G N 0.529 109.319 108.800 -0.016 0.000 2.503 238 G HA2 0.237 4.198 3.960 0.001 0.000 0.257 238 G HA3 0.237 4.198 3.960 0.001 0.000 0.257 238 G C -0.835 173.650 174.900 -0.691 0.000 1.214 238 G CA -0.465 44.457 45.100 -0.297 0.000 0.839 238 G HN 0.017 nan 8.290 nan 0.000 0.559 239 K N 0.057 119.913 120.400 -0.906 0.000 2.207 239 K HA 0.686 5.006 4.320 0.001 0.000 0.255 239 K C 0.056 175.977 176.600 -1.132 0.000 0.941 239 K CA -0.507 55.304 56.287 -0.794 0.000 0.825 239 K CB 2.090 34.348 32.500 -0.403 0.000 1.119 239 K HN 0.678 nan 8.250 nan 0.000 0.430 240 G N 0.153 108.443 108.800 -0.850 0.000 2.690 240 G HA2 0.588 4.548 3.960 0.001 0.000 0.293 240 G HA3 0.588 4.548 3.960 0.001 0.000 0.293 240 G C -1.114 173.804 174.900 0.031 0.000 1.399 240 G CA -0.533 44.271 45.100 -0.493 0.000 0.890 240 G HN 0.506 nan 8.290 nan 0.000 0.485 241 T N -2.075 112.726 114.554 0.412 0.000 2.906 241 T HA 0.755 5.106 4.350 0.001 0.000 0.295 241 T C -0.494 174.440 174.700 0.390 0.000 1.061 241 T CA -0.674 61.672 62.100 0.409 0.000 1.000 241 T CB 1.557 70.547 68.868 0.203 0.000 1.103 241 T HN 1.474 nan 8.240 nan 0.000 0.486 242 V N -0.285 119.742 119.914 0.188 0.000 2.604 242 V HA 0.908 5.029 4.120 0.001 0.000 0.305 242 V C -0.326 175.787 176.094 0.031 0.000 1.043 242 V CA -0.723 61.591 62.300 0.024 0.000 0.888 242 V CB 1.379 33.105 31.823 -0.163 0.000 0.995 242 V HN 1.097 nan 8.190 nan 0.000 0.429 243 S N 1.728 117.443 115.700 0.026 0.000 2.634 243 S HA 0.806 5.276 4.470 0.001 0.000 0.296 243 S C -0.355 174.250 174.600 0.009 0.000 1.104 243 S CA -0.619 57.594 58.200 0.021 0.000 0.920 243 S CB 2.186 65.405 63.200 0.032 0.000 1.111 243 S HN 0.954 nan 8.310 nan 0.000 0.493 244 T N 0.862 115.421 114.554 0.008 0.000 2.893 244 T HA 0.285 4.636 4.350 0.001 0.000 0.291 244 T C 1.184 175.890 174.700 0.011 0.000 1.028 244 T CA -0.620 61.483 62.100 0.006 0.000 0.995 244 T CB 1.389 70.258 68.868 0.002 0.000 1.051 244 T HN 0.821 nan 8.240 nan 0.000 0.470 245 E N 1.319 121.527 120.200 0.013 0.000 2.204 245 E HA -0.093 4.257 4.350 0.001 0.000 0.194 245 E C 1.744 178.351 176.600 0.012 0.000 0.989 245 E CA 1.499 57.908 56.400 0.014 0.000 0.824 245 E CB -0.068 29.643 29.700 0.018 0.000 0.756 245 E HN 0.505 nan 8.360 nan 0.000 0.477 246 S N -0.476 115.230 115.700 0.010 0.000 2.515 246 S HA 0.165 4.635 4.470 0.001 0.000 0.231 246 S C 1.775 176.379 174.600 0.007 0.000 0.987 246 S CA 0.626 58.832 58.200 0.009 0.000 0.936 246 S CB -0.011 63.194 63.200 0.008 0.000 0.766 246 S HN 0.674 nan 8.310 nan 0.000 0.528 247 G N 0.223 109.028 108.800 0.007 0.000 2.258 247 G HA2 -0.331 3.630 3.960 0.001 0.000 0.233 247 G HA3 -0.331 3.630 3.960 0.001 0.000 0.233 247 G C 0.871 175.774 174.900 0.006 0.000 1.006 247 G CA 0.139 45.243 45.100 0.007 0.000 0.620 247 G HN 0.695 nan 8.290 nan 0.000 0.511 248 V N 0.697 120.614 119.914 0.006 0.000 2.428 248 V HA -0.098 4.022 4.120 0.001 0.000 0.255 248 V C 1.512 177.609 176.094 0.005 0.000 1.080 248 V CA 2.152 64.455 62.300 0.005 0.000 1.083 248 V CB -0.273 31.552 31.823 0.005 0.000 0.665 248 V HN 0.478 nan 8.190 nan 0.000 0.461 249 L N 0.619 121.845 121.223 0.005 0.000 2.401 249 L HA 0.338 4.678 4.340 0.001 0.000 0.263 249 L C 0.988 177.865 176.870 0.011 0.000 1.004 249 L CA -0.215 54.628 54.840 0.006 0.000 0.881 249 L CB 1.087 43.146 42.059 -0.000 0.000 1.219 249 L HN 0.114 nan 8.230 nan 0.000 0.441 250 N N 1.927 120.634 118.700 0.012 0.000 2.054 250 N HA -0.089 4.652 4.740 0.001 0.000 0.193 250 N C 0.312 175.833 175.510 0.019 0.000 1.066 250 N CA 1.520 54.578 53.050 0.012 0.000 0.853 250 N CB 0.384 38.876 38.487 0.008 0.000 1.048 250 N HN 0.599 nan 8.380 nan 0.000 0.431 251 Q N 0.708 120.523 119.800 0.024 0.000 3.007 251 Q HA 0.155 4.496 4.340 0.001 0.000 0.321 251 Q C -1.153 174.881 176.000 0.056 0.000 0.784 251 Q CA -0.327 55.500 55.803 0.040 0.000 0.990 251 Q CB 1.132 29.882 28.738 0.020 0.000 1.493 251 Q HN 0.354 nan 8.270 nan 0.000 0.382 252 Q N 2.409 122.246 119.800 0.061 0.000 2.300 252 Q HA 0.136 4.476 4.340 0.001 0.000 0.280 252 Q C -2.126 173.953 176.000 0.133 0.000 1.033 252 Q CA -0.937 54.909 55.803 0.072 0.000 0.903 252 Q CB 0.453 29.222 28.738 0.052 0.000 1.195 252 Q HN 0.302 nan 8.270 nan 0.000 0.386 253 P HA 0.153 nan 4.420 nan 0.000 0.274 253 P C -1.119 176.318 177.300 0.227 0.000 1.231 253 P CA -0.014 63.162 63.100 0.127 0.000 0.790 253 P CB 0.584 32.310 31.700 0.045 0.000 0.951 254 Y N -1.346 118.973 120.300 0.031 0.000 2.620 254 Y HA 0.681 5.231 4.550 0.000 0.000 0.331 254 Y C -1.115 174.853 175.900 0.114 0.000 1.173 254 Y CA -0.742 57.396 58.100 0.063 0.000 1.076 254 Y CB 0.573 39.081 38.460 0.080 0.000 1.336 254 Y HN 0.814 nan 8.280 nan 0.000 0.459 255 G N 1.143 109.881 108.800 -0.103 0.000 2.554 255 G HA2 0.269 4.229 3.960 0.001 0.000 0.306 255 G HA3 0.269 4.229 3.960 0.001 0.000 0.306 255 G C -1.016 174.023 174.900 0.233 0.000 1.320 255 G CA -0.399 44.688 45.100 -0.021 0.000 0.800 255 G HN 0.958 nan 8.290 nan 0.000 0.481 256 F N 1.318 121.419 119.950 0.251 0.000 2.202 256 F HA -0.138 4.389 4.527 0.001 0.000 0.301 256 F C 2.499 178.403 175.800 0.173 0.000 1.082 256 F CA 2.591 60.744 58.000 0.254 0.000 1.313 256 F CB 0.055 39.217 39.000 0.271 0.000 1.024 256 F HN 0.580 nan 8.300 nan 0.000 0.495 257 N N -1.234 117.574 118.700 0.180 0.000 2.216 257 N HA -0.162 4.578 4.740 0.001 0.000 0.183 257 N C 1.433 176.924 175.510 -0.032 0.000 1.017 257 N CA 1.476 54.570 53.050 0.073 0.000 0.861 257 N CB -0.849 37.702 38.487 0.108 0.000 0.986 257 N HN 0.312 nan 8.380 nan 0.000 0.428 258 T N -1.933 112.607 114.554 -0.022 0.000 3.088 258 T HA 0.128 4.479 4.350 0.001 0.000 0.259 258 T C 1.765 176.381 174.700 -0.139 0.000 1.122 258 T CA 0.251 62.326 62.100 -0.042 0.000 1.095 258 T CB 0.178 69.062 68.868 0.026 0.000 0.930 258 T HN 0.177 nan 8.240 nan 0.000 0.508 259 R N 0.147 120.485 120.500 -0.270 0.000 2.072 259 R HA 0.360 4.700 4.340 0.001 0.000 0.214 259 R C 1.195 176.976 176.300 -0.865 0.000 1.168 259 R CA 0.745 56.494 56.100 -0.584 0.000 1.020 259 R CB -0.373 29.493 30.300 -0.723 0.000 0.914 259 R HN 0.363 nan 8.270 nan 0.000 0.449 260 F N 0.130 119.758 119.950 -0.537 0.000 2.717 260 F HA 0.382 4.910 4.527 0.001 0.000 0.295 260 F C 1.633 177.232 175.800 -0.335 0.000 1.117 260 F CA 0.003 57.654 58.000 -0.581 0.000 1.361 260 F CB 0.230 38.644 39.000 -0.976 0.000 1.112 260 F HN 0.073 nan 8.300 nan 0.000 0.594 261 E N -0.228 119.899 120.200 -0.122 0.000 2.066 261 E HA 0.358 4.709 4.350 0.001 0.000 0.207 261 E C 1.953 178.541 176.600 -0.020 0.000 0.937 261 E CA 1.277 57.667 56.400 -0.016 0.000 0.906 261 E CB -0.442 29.277 29.700 0.031 0.000 0.986 261 E HN 0.108 nan 8.360 nan 0.000 0.490 262 G N -0.739 108.047 108.800 -0.022 0.000 4.476 262 G HA2 -0.019 3.942 3.960 0.001 0.000 0.169 262 G HA3 -0.019 3.942 3.960 0.001 0.000 0.169 262 G C -0.719 174.173 174.900 -0.013 0.000 0.802 262 G CA -0.456 44.633 45.100 -0.018 0.000 0.782 262 G HN 0.100 nan 8.290 nan 0.000 0.461 263 E N 1.562 121.759 120.200 -0.006 0.000 2.529 263 E HA 0.124 4.475 4.350 0.001 0.000 0.259 263 E C 0.455 177.052 176.600 -0.004 0.000 0.966 263 E CA 0.288 56.689 56.400 0.002 0.000 0.937 263 E CB 0.870 30.577 29.700 0.013 0.000 0.923 263 E HN 0.282 nan 8.360 nan 0.000 0.468 264 K N 1.661 122.062 120.400 0.001 0.000 2.485 264 K HA 0.227 4.547 4.320 0.001 0.000 0.277 264 K C 0.036 176.640 176.600 0.006 0.000 0.990 264 K CA 0.691 56.978 56.287 0.000 0.000 0.994 264 K CB 0.347 32.849 32.500 0.003 0.000 0.906 264 K HN 0.660 nan 8.250 nan 0.000 0.488 265 G N 1.337 110.141 108.800 0.006 0.000 2.353 265 G HA2 -0.012 3.949 3.960 0.001 0.000 0.308 265 G HA3 -0.012 3.949 3.960 0.001 0.000 0.308 265 G C -0.704 174.208 174.900 0.020 0.000 1.418 265 G CA -0.518 44.595 45.100 0.022 0.000 0.966 265 G HN 0.706 nan 8.290 nan 0.000 0.638 266 T N -0.434 114.143 114.554 0.038 0.000 2.766 266 T HA 0.623 4.973 4.350 0.001 0.000 0.295 266 T C 0.317 175.033 174.700 0.026 0.000 1.024 266 T CA 0.282 62.390 62.100 0.014 0.000 1.018 266 T CB 1.000 69.866 68.868 -0.004 0.000 1.002 266 T HN 1.617 nan 8.240 nan 0.000 0.532 267 N N -0.509 118.164 118.700 -0.045 0.000 3.348 267 N HA 0.188 4.928 4.740 0.001 0.000 0.233 267 N C -3.108 172.323 175.510 -0.131 0.000 1.440 267 N CA -1.567 51.440 53.050 -0.072 0.000 0.887 267 N CB 1.113 39.532 38.487 -0.113 0.000 1.410 267 N HN 0.197 nan 8.380 nan 0.000 0.502 268 P HA -0.104 nan 4.420 nan 0.000 0.215 268 P C 0.846 178.087 177.300 -0.098 0.000 1.157 268 P CA 1.683 64.704 63.100 -0.132 0.000 0.868 268 P CB 0.242 31.872 31.700 -0.117 0.000 0.788 269 E N -0.233 119.904 120.200 -0.106 0.000 2.070 269 E HA -0.239 4.111 4.350 0.001 0.000 0.197 269 E C 2.010 178.578 176.600 -0.052 0.000 1.004 269 E CA 1.444 57.798 56.400 -0.077 0.000 0.805 269 E CB -0.965 28.678 29.700 -0.095 0.000 0.744 269 E HN 0.465 nan 8.360 nan 0.000 0.451 270 E N -0.047 120.118 120.200 -0.059 0.000 2.077 270 E HA -0.192 4.158 4.350 0.001 0.000 0.193 270 E C 1.754 178.337 176.600 -0.028 0.000 0.989 270 E CA 0.762 57.139 56.400 -0.038 0.000 0.800 270 E CB -0.009 29.667 29.700 -0.040 0.000 0.746 270 E HN 0.095 nan 8.360 nan 0.000 0.452 271 L N 1.131 122.327 121.223 -0.044 0.000 2.046 271 L HA -0.130 4.210 4.340 0.001 0.000 0.208 271 L C 2.365 179.224 176.870 -0.019 0.000 1.077 271 L CA 1.373 56.191 54.840 -0.037 0.000 0.747 271 L CB -0.772 41.249 42.059 -0.063 0.000 0.896 271 L HN 0.301 nan 8.230 nan 0.000 0.432 272 I N -0.918 119.637 120.570 -0.025 0.000 2.179 272 I HA -0.252 3.918 4.170 0.001 0.000 0.242 272 I C 2.471 178.606 176.117 0.029 0.000 1.088 272 I CA 1.391 62.683 61.300 -0.013 0.000 1.357 272 I CB -0.770 37.213 38.000 -0.028 0.000 1.051 272 I HN 0.340 nan 8.210 nan 0.000 0.409 273 G N 0.418 109.237 108.800 0.032 0.000 2.446 273 G HA2 -0.288 3.672 3.960 0.001 0.000 0.217 273 G HA3 -0.288 3.672 3.960 0.001 0.000 0.217 273 G C 1.849 176.792 174.900 0.071 0.000 1.168 273 G CA 0.890 46.029 45.100 0.064 0.000 0.771 273 G HN 0.503 nan 8.290 nan 0.000 0.551 274 A N 1.203 124.047 122.820 0.040 0.000 1.908 274 A HA 0.201 4.521 4.320 0.001 0.000 0.218 274 A C 2.845 180.465 177.584 0.060 0.000 1.181 274 A CA 2.452 54.513 52.037 0.040 0.000 0.627 274 A CB -0.876 18.135 19.000 0.019 0.000 0.818 274 A HN 0.877 nan 8.150 nan 0.000 0.445 275 A N -1.319 121.535 122.820 0.056 0.000 1.908 275 A HA -0.221 4.100 4.320 0.001 0.000 0.218 275 A C 2.068 179.727 177.584 0.126 0.000 1.181 275 A CA 1.907 53.980 52.037 0.061 0.000 0.627 275 A CB -0.977 18.038 19.000 0.026 0.000 0.818 275 A HN 0.809 nan 8.150 nan 0.000 0.445 276 H N -0.848 118.234 119.070 0.020 0.000 2.276 276 H HA -0.029 4.528 4.556 0.001 0.000 0.301 276 H C 2.443 177.820 175.328 0.081 0.000 1.073 276 H CA 1.019 57.087 56.048 0.034 0.000 1.311 276 H CB -0.015 29.747 29.762 0.001 0.000 1.379 276 H HN 0.472 nan 8.280 nan 0.000 0.494 277 A N 1.051 123.956 122.820 0.143 0.000 1.917 277 A HA -0.222 4.099 4.320 0.001 0.000 0.219 277 A C 2.539 180.213 177.584 0.149 0.000 1.182 277 A CA 1.768 53.869 52.037 0.107 0.000 0.633 277 A CB -1.138 17.901 19.000 0.066 0.000 0.819 277 A HN 0.619 nan 8.150 nan 0.000 0.448 278 A N -1.321 121.568 122.820 0.115 0.000 1.902 278 A HA -0.198 4.123 4.320 0.001 0.000 0.217 278 A C 2.440 180.076 177.584 0.086 0.000 1.181 278 A CA 1.738 53.824 52.037 0.082 0.000 0.623 278 A CB -1.360 17.676 19.000 0.059 0.000 0.818 278 A HN 0.836 nan 8.150 nan 0.000 0.443 279 C N -1.561 117.817 119.300 0.129 0.000 2.466 279 C HA -0.016 4.444 4.460 0.001 0.000 0.278 279 C C 2.468 177.541 174.990 0.139 0.000 1.288 279 C CA 0.996 60.086 59.018 0.119 0.000 1.722 279 C CB -1.526 26.295 27.740 0.136 0.000 2.017 279 C HN 0.645 nan 8.230 nan 0.000 0.488 280 F N 1.685 121.663 119.950 0.047 0.000 2.134 280 F HA -0.101 4.427 4.527 0.000 0.000 0.299 280 F C 2.405 178.191 175.800 -0.023 0.000 1.097 280 F CA 2.167 60.167 58.000 -0.000 0.000 1.264 280 F CB -0.408 38.553 39.000 -0.065 0.000 1.001 280 F HN 0.181 nan 8.300 nan 0.000 0.479 281 S N 1.068 116.671 115.700 -0.161 0.000 2.356 281 S HA -0.279 4.191 4.470 0.001 0.000 0.223 281 S C 2.051 176.520 174.600 -0.219 0.000 1.032 281 S CA 1.661 59.707 58.200 -0.257 0.000 1.005 281 S CB -0.553 62.617 63.200 -0.050 0.000 0.867 281 S HN 0.572 nan 8.310 nan 0.000 0.449 282 M N 1.505 121.038 119.600 -0.112 0.000 2.080 282 M HA -0.168 4.313 4.480 0.001 0.000 0.260 282 M C 2.185 178.411 176.300 -0.123 0.000 1.068 282 M CA 1.795 57.044 55.300 -0.086 0.000 1.109 282 M CB -0.415 32.162 32.600 -0.037 0.000 1.342 282 M HN 0.360 nan 8.290 nan 0.000 0.405 283 A N 0.359 123.095 122.820 -0.140 0.000 1.908 283 A HA -0.192 4.128 4.320 0.001 0.000 0.218 283 A C 1.991 179.439 177.584 -0.228 0.000 1.181 283 A CA 1.658 53.610 52.037 -0.142 0.000 0.627 283 A CB -1.043 17.909 19.000 -0.081 0.000 0.818 283 A HN 0.595 nan 8.150 nan 0.000 0.445 284 L N 0.036 121.014 121.223 -0.409 0.000 2.012 284 L HA -0.136 4.204 4.340 0.001 0.000 0.210 284 L C 2.647 179.371 176.870 -0.243 0.000 1.073 284 L CA 2.640 57.223 54.840 -0.428 0.000 0.748 284 L CB -0.935 40.746 42.059 -0.630 0.000 0.891 284 L HN 0.399 nan 8.230 nan 0.000 0.431 285 S N -0.816 114.773 115.700 -0.185 0.000 2.353 285 S HA -0.196 4.274 4.470 0.001 0.000 0.222 285 S C 2.061 176.616 174.600 -0.074 0.000 1.035 285 S CA 1.598 59.740 58.200 -0.096 0.000 1.025 285 S CB -0.677 62.480 63.200 -0.072 0.000 0.902 285 S HN 0.483 nan 8.310 nan 0.000 0.440 286 L N 1.063 122.236 121.223 -0.083 0.000 1.971 286 L HA -0.125 4.215 4.340 0.001 0.000 0.215 286 L C 2.328 179.163 176.870 -0.058 0.000 1.072 286 L CA 2.375 57.178 54.840 -0.061 0.000 0.758 286 L CB -1.257 40.767 42.059 -0.059 0.000 0.889 286 L HN 0.386 nan 8.230 nan 0.000 0.433 287 M N -0.507 119.042 119.600 -0.085 0.000 2.149 287 M HA -0.197 4.284 4.480 0.001 0.000 0.261 287 M C 2.402 178.675 176.300 -0.045 0.000 1.064 287 M CA 1.418 56.672 55.300 -0.076 0.000 1.102 287 M CB -1.365 31.166 32.600 -0.115 0.000 1.369 287 M HN 0.266 nan 8.290 nan 0.000 0.408 288 L N -0.837 120.359 121.223 -0.044 0.000 2.027 288 L HA -0.111 4.230 4.340 0.001 0.000 0.206 288 L C 2.627 179.555 176.870 0.096 0.000 1.074 288 L CA 1.357 56.234 54.840 0.062 0.000 0.745 288 L CB -1.387 40.709 42.059 0.061 0.000 0.898 288 L HN 0.377 nan 8.230 nan 0.000 0.433 289 G N -0.189 108.630 108.800 0.033 0.000 2.505 289 G HA2 -0.284 3.676 3.960 0.001 0.000 0.220 289 G HA3 -0.284 3.676 3.960 0.001 0.000 0.220 289 G C 1.364 176.252 174.900 -0.021 0.000 1.145 289 G CA 0.880 45.984 45.100 0.007 0.000 0.761 289 G HN 0.472 nan 8.290 nan 0.000 0.571 290 E N 0.449 120.637 120.200 -0.019 0.000 2.268 290 E HA 0.055 4.405 4.350 0.001 0.000 0.195 290 E C 2.507 179.085 176.600 -0.037 0.000 0.995 290 E CA 0.572 56.954 56.400 -0.029 0.000 0.836 290 E CB -0.065 29.620 29.700 -0.024 0.000 0.763 290 E HN 0.472 nan 8.360 nan 0.000 0.491 291 A N 0.386 123.199 122.820 -0.012 0.000 2.275 291 A HA 0.349 4.669 4.320 0.001 0.000 0.212 291 A C 1.511 178.917 177.584 -0.297 0.000 1.201 291 A CA 0.564 52.592 52.037 -0.015 0.000 0.843 291 A CB 0.084 19.206 19.000 0.204 0.000 0.873 291 A HN 0.263 nan 8.150 nan 0.000 0.492 292 G N -1.532 107.091 108.800 -0.295 0.000 2.165 292 G HA2 -0.192 3.768 3.960 0.001 0.000 0.226 292 G HA3 -0.192 3.768 3.960 0.001 0.000 0.226 292 G C -0.287 174.200 174.900 -0.689 0.000 1.035 292 G CA 0.187 45.003 45.100 -0.475 0.000 0.744 292 G HN 0.359 nan 8.290 nan 0.000 0.501 293 F N -0.685 119.267 119.950 0.004 0.000 2.603 293 F HA 0.768 5.296 4.527 0.001 0.000 0.317 293 F C 0.324 176.129 175.800 0.009 0.000 1.066 293 F CA -0.888 57.123 58.000 0.017 0.000 0.941 293 F CB 2.334 41.358 39.000 0.040 0.000 1.291 293 F HN -0.045 nan 8.300 nan 0.000 0.472 294 T N 3.452 118.138 114.554 0.220 0.000 2.930 294 T HA 0.330 4.681 4.350 0.001 0.000 0.313 294 T C -2.790 171.971 174.700 0.100 0.000 1.019 294 T CA -1.273 60.897 62.100 0.115 0.000 1.004 294 T CB 1.213 70.121 68.868 0.067 0.000 0.987 294 T HN 0.200 nan 8.240 nan 0.000 0.456 295 P HA 0.019 nan 4.420 nan 0.000 0.262 295 P C 1.050 178.376 177.300 0.044 0.000 1.182 295 P CA 0.110 63.249 63.100 0.065 0.000 0.761 295 P CB 0.827 32.553 31.700 0.044 0.000 0.795 296 T N -0.359 114.217 114.554 0.038 0.000 2.978 296 T HA 0.065 4.416 4.350 0.001 0.000 0.262 296 T C 0.749 175.461 174.700 0.020 0.000 1.063 296 T CA 0.470 62.586 62.100 0.026 0.000 1.140 296 T CB -0.022 68.858 68.868 0.020 0.000 0.886 296 T HN 0.487 nan 8.240 nan 0.000 0.470 297 S N -0.608 115.105 115.700 0.022 0.000 2.535 297 S HA 0.657 5.128 4.470 0.001 0.000 0.272 297 S C -1.939 172.678 174.600 0.029 0.000 1.149 297 S CA -0.973 57.239 58.200 0.020 0.000 0.888 297 S CB 1.188 64.397 63.200 0.017 0.000 1.110 297 S HN 0.388 nan 8.310 nan 0.000 0.463 298 I N 3.486 124.071 120.570 0.025 0.000 2.500 298 I HA 0.412 4.583 4.170 0.001 0.000 0.286 298 I C -1.412 174.729 176.117 0.040 0.000 1.063 298 I CA -0.496 60.824 61.300 0.032 0.000 1.062 298 I CB 2.006 40.002 38.000 -0.007 0.000 1.223 298 I HN 0.546 nan 8.210 nan 0.000 0.435 299 D N 4.948 125.386 120.400 0.063 0.000 2.549 299 D HA 0.371 5.012 4.640 0.001 0.000 0.251 299 D C -0.562 175.794 176.300 0.093 0.000 1.153 299 D CA -0.093 53.945 54.000 0.064 0.000 0.861 299 D CB 2.710 43.539 40.800 0.047 0.000 1.207 299 D HN 0.526 nan 8.370 nan 0.000 0.543 300 T N -0.740 113.874 114.554 0.100 0.000 2.900 300 T HA 0.601 4.952 4.350 0.001 0.000 0.295 300 T C -0.465 174.273 174.700 0.065 0.000 1.044 300 T CA -0.427 61.743 62.100 0.117 0.000 0.995 300 T CB 2.037 71.044 68.868 0.232 0.000 1.072 300 T HN 0.038 nan 8.240 nan 0.000 0.473 301 T N 2.380 116.953 114.554 0.031 0.000 2.856 301 T HA 0.755 5.106 4.350 0.001 0.000 0.283 301 T C -0.486 174.193 174.700 -0.035 0.000 1.008 301 T CA -0.667 61.437 62.100 0.005 0.000 0.997 301 T CB 1.337 70.208 68.868 0.005 0.000 0.992 301 T HN 1.064 nan 8.240 nan 0.000 0.454 302 A N 2.432 125.233 122.820 -0.031 0.000 2.310 302 A HA 0.578 4.899 4.320 0.001 0.000 0.304 302 A C -0.777 176.798 177.584 -0.014 0.000 1.231 302 A CA -0.670 51.335 52.037 -0.053 0.000 0.799 302 A CB 0.522 19.501 19.000 -0.034 0.000 1.162 302 A HN 0.677 nan 8.150 nan 0.000 0.486 303 D N 2.706 123.094 120.400 -0.019 0.000 2.359 303 D HA 0.426 5.066 4.640 0.001 0.000 0.230 303 D C -0.534 175.769 176.300 0.005 0.000 1.118 303 D CA 0.125 54.121 54.000 -0.006 0.000 0.844 303 D CB 1.315 42.110 40.800 -0.009 0.000 1.059 303 D HN 0.186 nan 8.370 nan 0.000 0.493 304 V N 3.258 123.177 119.914 0.008 0.000 2.407 304 V HA 0.345 4.465 4.120 0.001 0.000 0.278 304 V C 0.361 176.460 176.094 0.007 0.000 1.037 304 V CA -0.623 61.684 62.300 0.013 0.000 0.900 304 V CB 1.483 33.309 31.823 0.005 0.000 0.983 304 V HN 0.520 nan 8.190 nan 0.000 0.459 305 S N 5.910 121.621 115.700 0.019 0.000 2.462 305 S HA 0.534 5.005 4.470 0.001 0.000 0.294 305 S C -0.414 174.216 174.600 0.050 0.000 1.144 305 S CA -0.493 57.726 58.200 0.031 0.000 1.088 305 S CB 1.256 64.478 63.200 0.036 0.000 1.009 305 S HN 0.602 nan 8.310 nan 0.000 0.484 306 L N 4.024 125.289 121.223 0.069 0.000 2.387 306 L HA 0.404 4.744 4.340 0.001 0.000 0.259 306 L C -1.232 175.805 176.870 0.279 0.000 1.050 306 L CA -0.411 54.508 54.840 0.131 0.000 0.922 306 L CB 0.412 42.485 42.059 0.024 0.000 1.280 306 L HN 0.553 nan 8.230 nan 0.000 0.449 307 D N 4.395 124.939 120.400 0.239 0.000 2.264 307 D HA 0.201 4.842 4.640 0.001 0.000 0.249 307 D C 0.199 176.576 176.300 0.129 0.000 1.070 307 D CA -0.217 53.902 54.000 0.197 0.000 0.912 307 D CB 1.420 42.271 40.800 0.085 0.000 1.193 307 D HN 0.299 nan 8.370 nan 0.000 0.427 308 K N 0.499 120.846 120.400 -0.089 0.000 2.379 308 K HA 0.281 4.602 4.320 0.001 0.000 0.284 308 K C -0.734 175.719 176.600 -0.245 0.000 1.044 308 K CA -0.487 55.485 56.287 -0.525 0.000 0.974 308 K CB 0.572 32.765 32.500 -0.511 0.000 0.962 308 K HN 0.079 nan 8.250 nan 0.000 0.474 309 V N 3.445 123.220 119.914 -0.232 0.000 2.567 309 V HA 0.118 4.239 4.120 0.001 0.000 0.298 309 V C -0.546 175.480 176.094 -0.114 0.000 1.047 309 V CA -0.652 61.579 62.300 -0.114 0.000 0.880 309 V CB 1.137 32.933 31.823 -0.045 0.000 1.009 309 V HN 0.938 nan 8.190 nan 0.000 0.429 310 D N 3.519 123.863 120.400 -0.094 0.000 3.497 310 D HA -0.244 4.396 4.640 0.001 0.000 0.178 310 D C 1.244 177.483 176.300 -0.100 0.000 1.185 310 D CA 1.447 55.401 54.000 -0.076 0.000 1.091 310 D CB -0.719 40.052 40.800 -0.049 0.000 0.574 310 D HN 0.966 nan 8.370 nan 0.000 0.650 311 A N 0.861 123.637 122.820 -0.074 0.000 2.346 311 A HA 0.548 4.868 4.320 0.001 0.000 0.242 311 A C 0.884 178.417 177.584 -0.084 0.000 1.323 311 A CA 1.876 53.869 52.037 -0.073 0.000 0.940 311 A CB -0.753 18.222 19.000 -0.042 0.000 0.943 311 A HN 0.861 nan 8.150 nan 0.000 0.501 312 G N -1.637 107.079 108.800 -0.140 0.000 2.450 312 G HA2 0.483 4.443 3.960 0.001 0.000 0.273 312 G HA3 0.483 4.443 3.960 0.001 0.000 0.273 312 G C -1.255 173.472 174.900 -0.287 0.000 1.221 312 G CA -0.687 44.333 45.100 -0.133 0.000 0.900 312 G HN 0.066 nan 8.290 nan 0.000 0.483 313 F N 0.596 120.569 119.950 0.039 0.000 2.538 313 F HA 0.835 5.363 4.527 0.001 0.000 0.325 313 F C 0.613 176.456 175.800 0.071 0.000 1.066 313 F CA -0.092 57.958 58.000 0.083 0.000 0.946 313 F CB 2.634 41.751 39.000 0.195 0.000 1.199 313 F HN 0.742 nan 8.300 nan 0.000 0.473 314 A N 1.943 124.920 122.820 0.262 0.000 2.549 314 A HA 0.724 5.045 4.320 0.001 0.000 0.297 314 A C -1.266 176.399 177.584 0.135 0.000 1.061 314 A CA -0.634 51.494 52.037 0.153 0.000 0.690 314 A CB 1.031 20.080 19.000 0.082 0.000 1.287 314 A HN 0.699 nan 8.150 nan 0.000 0.402 315 I N 2.880 123.502 120.570 0.087 0.000 2.278 315 I HA 0.127 4.297 4.170 0.001 0.000 0.296 315 I C 1.681 177.824 176.117 0.044 0.000 1.121 315 I CA 0.242 61.576 61.300 0.057 0.000 1.267 315 I CB 0.872 38.889 38.000 0.028 0.000 1.447 315 I HN 0.910 nan 8.210 nan 0.000 0.509 316 T N 2.123 116.706 114.554 0.049 0.000 2.939 316 T HA 0.048 4.398 4.350 0.001 0.000 0.254 316 T C 0.745 175.461 174.700 0.026 0.000 1.041 316 T CA 0.385 62.506 62.100 0.035 0.000 1.142 316 T CB 0.338 69.228 68.868 0.036 0.000 0.874 316 T HN 0.466 nan 8.240 nan 0.000 0.452 317 K N -0.056 120.361 120.400 0.028 0.000 2.512 317 K HA 0.655 4.976 4.320 0.001 0.000 0.263 317 K C -2.113 174.505 176.600 0.030 0.000 0.966 317 K CA -1.110 55.192 56.287 0.025 0.000 0.851 317 K CB 2.121 34.633 32.500 0.020 0.000 1.395 317 K HN 0.232 nan 8.250 nan 0.000 0.440 318 I N 2.337 122.930 120.570 0.038 0.000 2.500 318 I HA 0.318 4.488 4.170 0.001 0.000 0.286 318 I C -0.768 175.353 176.117 0.006 0.000 1.063 318 I CA -0.835 60.495 61.300 0.051 0.000 1.062 318 I CB 2.022 40.110 38.000 0.147 0.000 1.223 318 I HN 0.693 nan 8.210 nan 0.000 0.435 319 A N 7.903 130.710 122.820 -0.021 0.000 2.269 319 A HA 0.703 5.024 4.320 0.001 0.000 0.302 319 A C -0.526 176.993 177.584 -0.108 0.000 1.266 319 A CA -0.317 51.688 52.037 -0.054 0.000 0.894 319 A CB 0.265 19.247 19.000 -0.030 0.000 1.147 319 A HN 0.709 nan 8.150 nan 0.000 0.537 320 L N 2.919 124.031 121.223 -0.185 0.000 2.265 320 L HA 0.400 4.741 4.340 0.001 0.000 0.288 320 L C 0.451 177.230 176.870 -0.151 0.000 1.058 320 L CA -0.161 54.511 54.840 -0.281 0.000 0.809 320 L CB 1.191 42.898 42.059 -0.587 0.000 1.179 320 L HN 0.691 nan 8.230 nan 0.000 0.429 321 K N 2.582 122.936 120.400 -0.077 0.000 2.358 321 K HA 0.525 4.845 4.320 0.001 0.000 0.260 321 K C -1.109 175.529 176.600 0.064 0.000 0.956 321 K CA -0.255 56.035 56.287 0.006 0.000 0.834 321 K CB 1.801 34.305 32.500 0.006 0.000 1.102 321 K HN 0.506 nan 8.250 nan 0.000 0.431 322 S N 3.337 119.123 115.700 0.145 0.000 2.547 322 S HA 0.332 4.803 4.470 0.001 0.000 0.281 322 S C -1.591 173.136 174.600 0.212 0.000 1.118 322 S CA -0.740 57.586 58.200 0.209 0.000 0.947 322 S CB 1.259 64.673 63.200 0.358 0.000 1.053 322 S HN 0.632 nan 8.310 nan 0.000 0.482 323 E N 2.753 123.043 120.200 0.151 0.000 2.114 323 E HA 0.504 4.854 4.350 0.001 0.000 0.266 323 E C -1.232 175.434 176.600 0.109 0.000 0.896 323 E CA -0.699 55.769 56.400 0.114 0.000 0.750 323 E CB 1.831 31.568 29.700 0.061 0.000 1.121 323 E HN 0.395 nan 8.360 nan 0.000 0.413 324 V N 1.874 121.861 119.914 0.121 0.000 2.495 324 V HA 0.636 4.757 4.120 0.001 0.000 0.298 324 V C -0.248 175.844 176.094 -0.004 0.000 1.031 324 V CA -0.867 61.493 62.300 0.101 0.000 0.871 324 V CB 1.691 33.671 31.823 0.262 0.000 0.988 324 V HN 0.728 nan 8.190 nan 0.000 0.432 325 A N 4.469 127.291 122.820 0.003 0.000 2.287 325 A HA 0.861 5.181 4.320 0.001 0.000 0.317 325 A C -0.898 176.677 177.584 -0.016 0.000 1.220 325 A CA -0.492 51.525 52.037 -0.033 0.000 0.835 325 A CB 1.194 20.185 19.000 -0.015 0.000 1.180 325 A HN 0.767 nan 8.150 nan 0.000 0.500 326 V N 5.269 125.149 119.914 -0.057 0.000 2.567 326 V HA 0.268 4.388 4.120 0.001 0.000 0.298 326 V C -1.750 174.317 176.094 -0.046 0.000 1.047 326 V CA -1.062 61.226 62.300 -0.020 0.000 0.880 326 V CB 1.485 33.316 31.823 0.014 0.000 1.009 326 V HN 0.779 nan 8.190 nan 0.000 0.429 327 P HA -0.228 nan 4.420 nan 0.000 0.227 327 P C 0.684 177.984 177.300 0.001 0.000 0.791 327 P CA 2.154 65.268 63.100 0.025 0.000 1.075 327 P CB 0.157 31.907 31.700 0.083 0.000 0.728 328 G N -0.964 107.857 108.800 0.034 0.000 2.938 328 G HA2 0.619 4.580 3.960 0.001 0.000 0.308 328 G HA3 0.619 4.580 3.960 0.001 0.000 0.308 328 G C -0.940 173.888 174.900 -0.121 0.000 1.422 328 G CA -0.194 44.911 45.100 0.009 0.000 1.071 328 G HN 0.100 nan 8.290 nan 0.000 0.530 329 I N 2.330 122.754 120.570 -0.243 0.000 2.619 329 I HA 0.261 4.431 4.170 0.001 0.000 0.292 329 I C -0.928 175.098 176.117 -0.151 0.000 1.100 329 I CA -1.134 59.945 61.300 -0.370 0.000 1.043 329 I CB 2.761 40.456 38.000 -0.509 0.000 1.239 329 I HN 0.509 nan 8.210 nan 0.000 0.420 330 D N 5.690 126.050 120.400 -0.065 0.000 2.308 330 D HA 0.203 4.843 4.640 0.001 0.000 0.251 330 D C 0.955 177.268 176.300 0.020 0.000 1.127 330 D CA -0.315 53.677 54.000 -0.012 0.000 0.876 330 D CB 2.115 42.929 40.800 0.023 0.000 1.176 330 D HN 0.638 nan 8.370 nan 0.000 0.446 331 A N 3.522 126.351 122.820 0.015 0.000 1.906 331 A HA -0.357 3.963 4.320 0.001 0.000 0.222 331 A C 2.277 179.944 177.584 0.138 0.000 1.282 331 A CA 2.994 55.073 52.037 0.069 0.000 0.675 331 A CB -1.254 17.770 19.000 0.040 0.000 0.838 331 A HN 0.730 nan 8.150 nan 0.000 0.469 332 S N -1.033 114.722 115.700 0.092 0.000 2.389 332 S HA -0.291 4.180 4.470 0.001 0.000 0.229 332 S C 2.247 176.906 174.600 0.099 0.000 1.048 332 S CA 3.569 61.824 58.200 0.090 0.000 1.117 332 S CB -1.086 62.151 63.200 0.062 0.000 1.020 332 S HN 1.031 nan 8.310 nan 0.000 0.430 333 T N -1.271 113.337 114.554 0.090 0.000 2.788 333 T HA -0.096 4.254 4.350 0.001 0.000 0.268 333 T C 1.633 176.377 174.700 0.073 0.000 1.044 333 T CA 1.471 63.619 62.100 0.079 0.000 1.139 333 T CB -0.886 68.039 68.868 0.095 0.000 0.867 333 T HN 0.446 nan 8.240 nan 0.000 0.454 334 F N 2.783 122.701 119.950 -0.053 0.000 2.102 334 F HA -0.023 4.504 4.527 0.001 0.000 0.298 334 F C 2.015 177.773 175.800 -0.069 0.000 1.105 334 F CA 1.671 59.620 58.000 -0.085 0.000 1.239 334 F CB -0.724 38.219 39.000 -0.096 0.000 0.991 334 F HN 0.210 nan 8.300 nan 0.000 0.474 335 D N -0.338 120.215 120.400 0.254 0.000 2.133 335 D HA -0.166 4.474 4.640 0.001 0.000 0.195 335 D C 2.483 178.770 176.300 -0.023 0.000 0.997 335 D CA 1.763 55.864 54.000 0.167 0.000 0.840 335 D CB -0.756 40.193 40.800 0.248 0.000 0.947 335 D HN 0.373 nan 8.370 nan 0.000 0.452 336 G N 0.637 109.430 108.800 -0.013 0.000 2.459 336 G HA2 -0.231 3.730 3.960 0.001 0.000 0.217 336 G HA3 -0.231 3.730 3.960 0.001 0.000 0.217 336 G C 1.571 176.404 174.900 -0.113 0.000 1.183 336 G CA 0.903 45.980 45.100 -0.038 0.000 0.776 336 G HN 0.261 nan 8.290 nan 0.000 0.552 337 I N 1.964 122.414 120.570 -0.199 0.000 2.127 337 I HA -0.190 3.981 4.170 0.001 0.000 0.241 337 I C 2.922 178.836 176.117 -0.338 0.000 1.075 337 I CA 1.295 62.429 61.300 -0.276 0.000 1.334 337 I CB -1.317 36.456 38.000 -0.379 0.000 1.040 337 I HN 0.307 nan 8.210 nan 0.000 0.405 338 I N -0.091 120.162 120.570 -0.530 0.000 2.208 338 I HA -0.262 3.909 4.170 0.001 0.000 0.245 338 I C 2.464 178.506 176.117 -0.124 0.000 1.097 338 I CA 1.471 62.535 61.300 -0.393 0.000 1.363 338 I CB -1.102 36.556 38.000 -0.571 0.000 1.051 338 I HN 0.156 nan 8.210 nan 0.000 0.413 339 Q N 1.521 121.252 119.800 -0.116 0.000 2.061 339 Q HA -0.186 4.155 4.340 0.001 0.000 0.204 339 Q C 2.256 178.250 176.000 -0.009 0.000 0.984 339 Q CA 1.538 57.323 55.803 -0.030 0.000 0.846 339 Q CB -0.522 28.207 28.738 -0.016 0.000 0.902 339 Q HN 0.570 nan 8.270 nan 0.000 0.421 340 K N 0.486 120.862 120.400 -0.040 0.000 2.020 340 K HA -0.125 4.196 4.320 0.001 0.000 0.212 340 K C 2.035 178.636 176.600 0.000 0.000 1.050 340 K CA 1.414 57.685 56.287 -0.027 0.000 0.929 340 K CB -0.505 31.964 32.500 -0.053 0.000 0.714 340 K HN 0.212 nan 8.250 nan 0.000 0.443 341 A N 1.840 124.651 122.820 -0.016 0.000 1.902 341 A HA -0.190 4.131 4.320 0.001 0.000 0.217 341 A C 2.206 179.936 177.584 0.244 0.000 1.181 341 A CA 1.600 53.653 52.037 0.027 0.000 0.623 341 A CB -0.360 18.542 19.000 -0.164 0.000 0.818 341 A HN 0.170 nan 8.150 nan 0.000 0.443 342 K N -0.123 120.462 120.400 0.309 0.000 2.032 342 K HA -0.107 4.213 4.320 0.001 0.000 0.209 342 K C 2.043 178.710 176.600 0.112 0.000 1.048 342 K CA 1.599 58.008 56.287 0.205 0.000 0.927 342 K CB -0.363 32.156 32.500 0.032 0.000 0.712 342 K HN 0.400 nan 8.250 nan 0.000 0.441 343 A N -0.452 122.414 122.820 0.075 0.000 2.030 343 A HA 0.104 4.424 4.320 0.001 0.000 0.215 343 A C 2.079 179.694 177.584 0.051 0.000 1.164 343 A CA 1.264 53.332 52.037 0.051 0.000 0.697 343 A CB -0.126 18.891 19.000 0.028 0.000 0.827 343 A HN 0.438 nan 8.150 nan 0.000 0.457 344 G N -0.597 108.236 108.800 0.054 0.000 2.887 344 G HA2 0.179 4.139 3.960 0.001 0.000 0.211 344 G HA3 0.179 4.139 3.960 0.001 0.000 0.211 344 G C 0.791 175.720 174.900 0.048 0.000 1.152 344 G CA 0.565 45.688 45.100 0.038 0.000 0.769 344 G HN 0.802 nan 8.290 nan 0.000 0.541 345 C N 0.075 119.429 119.300 0.089 0.000 2.642 345 C HA 0.327 4.787 4.460 0.001 0.000 0.420 345 C C -0.334 174.695 174.990 0.066 0.000 1.349 345 C CA -1.536 57.537 59.018 0.091 0.000 1.821 345 C CB 1.799 29.641 27.740 0.170 0.000 2.637 345 C HN 0.163 nan 8.230 nan 0.000 0.605 346 P HA -0.190 nan 4.420 nan 0.000 0.219 346 P C 1.753 179.051 177.300 -0.003 0.000 1.158 346 P CA 1.837 64.944 63.100 0.011 0.000 0.895 346 P CB -0.064 31.639 31.700 0.004 0.000 0.792 347 V N -1.025 118.893 119.914 0.008 0.000 2.427 347 V HA -0.182 3.938 4.120 0.001 0.000 0.248 347 V C 2.448 178.439 176.094 -0.171 0.000 1.051 347 V CA 2.116 64.374 62.300 -0.071 0.000 1.048 347 V CB -1.275 30.517 31.823 -0.052 0.000 0.666 347 V HN 0.170 nan 8.190 nan 0.000 0.456 348 S N -0.700 114.967 115.700 -0.054 0.000 2.356 348 S HA -0.231 4.240 4.470 0.001 0.000 0.223 348 S C 2.040 176.614 174.600 -0.043 0.000 1.032 348 S CA 1.409 59.595 58.200 -0.023 0.000 1.005 348 S CB -0.265 63.021 63.200 0.144 0.000 0.867 348 S HN 0.615 nan 8.310 nan 0.000 0.449 349 Q N 0.265 120.055 119.800 -0.016 0.000 2.124 349 Q HA -0.069 4.271 4.340 0.001 0.000 0.202 349 Q C 2.127 178.106 176.000 -0.034 0.000 0.977 349 Q CA 1.241 57.034 55.803 -0.017 0.000 0.850 349 Q CB -0.308 28.426 28.738 -0.007 0.000 0.901 349 Q HN 0.448 nan 8.270 nan 0.000 0.429 350 V N 0.687 120.569 119.914 -0.053 0.000 3.406 350 V HA -0.005 4.115 4.120 0.001 0.000 0.263 350 V C 1.199 177.255 176.094 -0.064 0.000 1.172 350 V CA 0.410 62.678 62.300 -0.052 0.000 1.140 350 V CB -0.196 31.596 31.823 -0.052 0.000 0.784 350 V HN 0.166 nan 8.190 nan 0.000 0.467 351 L N 1.618 122.785 121.223 -0.093 0.000 2.305 351 L HA 0.265 4.606 4.340 0.001 0.000 0.281 351 L C 1.253 178.091 176.870 -0.054 0.000 1.085 351 L CA -0.054 54.729 54.840 -0.095 0.000 0.813 351 L CB 1.006 42.962 42.059 -0.171 0.000 1.157 351 L HN 0.221 nan 8.230 nan 0.000 0.436 352 K N 2.419 122.798 120.400 -0.035 0.000 2.387 352 K HA 0.333 4.654 4.320 0.001 0.000 0.198 352 K C 0.390 176.983 176.600 -0.011 0.000 1.022 352 K CA -0.220 56.056 56.287 -0.018 0.000 1.128 352 K CB 0.540 33.033 32.500 -0.012 0.000 0.853 352 K HN 0.563 nan 8.250 nan 0.000 0.523 353 A N 1.353 124.164 122.820 -0.015 0.000 2.272 353 A HA 0.158 4.479 4.320 0.001 0.000 0.275 353 A C -0.666 176.922 177.584 0.006 0.000 1.096 353 A CA -0.589 51.448 52.037 -0.001 0.000 0.822 353 A CB 0.399 19.400 19.000 0.002 0.000 1.088 353 A HN 0.477 nan 8.150 nan 0.000 0.495 354 E N 0.315 120.523 120.200 0.013 0.000 2.257 354 E HA 0.386 4.736 4.350 0.001 0.000 0.278 354 E C -1.211 175.402 176.600 0.022 0.000 1.049 354 E CA -0.027 56.381 56.400 0.014 0.000 0.876 354 E CB 0.217 29.924 29.700 0.012 0.000 1.035 354 E HN 0.443 nan 8.360 nan 0.000 0.419 355 I N 4.701 125.285 120.570 0.023 0.000 2.382 355 I HA 0.197 4.367 4.170 0.001 0.000 0.286 355 I C 0.259 176.368 176.117 -0.014 0.000 1.002 355 I CA -0.646 60.669 61.300 0.025 0.000 1.135 355 I CB 1.683 39.722 38.000 0.065 0.000 1.288 355 I HN 0.477 nan 8.210 nan 0.000 0.448 356 T N 4.298 118.830 114.554 -0.035 0.000 2.952 356 T HA 0.711 5.062 4.350 0.001 0.000 0.286 356 T C -0.563 174.088 174.700 -0.082 0.000 1.024 356 T CA -0.873 61.204 62.100 -0.039 0.000 1.029 356 T CB 2.341 71.196 68.868 -0.021 0.000 1.094 356 T HN 0.427 nan 8.240 nan 0.000 0.515 357 L N 0.987 122.184 121.223 -0.042 0.000 2.409 357 L HA 0.590 4.930 4.340 0.001 0.000 0.272 357 L C -1.739 175.178 176.870 0.078 0.000 0.980 357 L CA -0.719 54.103 54.840 -0.030 0.000 0.826 357 L CB 1.888 43.940 42.059 -0.011 0.000 1.268 357 L HN 0.824 nan 8.230 nan 0.000 0.407 358 D N 3.591 124.045 120.400 0.090 0.000 2.629 358 D HA 0.572 5.212 4.640 0.001 0.000 0.250 358 D C -1.679 174.750 176.300 0.215 0.000 1.126 358 D CA 0.182 54.245 54.000 0.104 0.000 0.852 358 D CB 1.741 42.557 40.800 0.028 0.000 1.335 358 D HN 0.363 nan 8.370 nan 0.000 0.518 359 Y N -0.810 119.518 120.300 0.047 0.000 2.558 359 Y HA 0.517 5.068 4.550 0.000 0.000 0.333 359 Y C -1.732 174.194 175.900 0.043 0.000 1.125 359 Y CA -1.100 57.046 58.100 0.077 0.000 1.039 359 Y CB 1.021 39.583 38.460 0.169 0.000 1.331 359 Y HN 0.189 nan 8.280 nan 0.000 0.456 360 Q N 4.245 124.074 119.800 0.047 0.000 2.312 360 Q HA 0.584 4.924 4.340 0.001 0.000 0.263 360 Q C -1.583 174.428 176.000 0.018 0.000 0.995 360 Q CA -1.155 54.608 55.803 -0.068 0.000 0.853 360 Q CB 3.151 31.863 28.738 -0.044 0.000 1.300 360 Q HN 0.763 nan 8.270 nan 0.000 0.448 361 L N 3.093 124.259 121.223 -0.095 0.000 2.353 361 L HA 0.413 4.753 4.340 0.001 0.000 0.270 361 L C -1.043 175.696 176.870 -0.218 0.000 1.003 361 L CA -0.577 54.122 54.840 -0.236 0.000 0.862 361 L CB 1.002 42.739 42.059 -0.536 0.000 1.221 361 L HN 0.646 nan 8.230 nan 0.000 0.430 362 K N 4.049 124.354 120.400 -0.158 0.000 2.402 362 K HA 0.259 4.580 4.320 0.001 0.000 0.285 362 K C 0.532 177.054 176.600 -0.129 0.000 1.054 362 K CA 0.027 56.244 56.287 -0.116 0.000 1.001 362 K CB 0.446 32.903 32.500 -0.071 0.000 0.946 362 K HN 0.790 nan 8.250 nan 0.000 0.473 363 S N 0.000 115.634 115.700 -0.110 0.000 2.498 363 S HA 0.000 4.470 4.470 0.001 0.000 0.327 363 S CA 0.000 58.143 58.200 -0.096 0.000 1.107 363 S CB 0.000 63.162 63.200 -0.064 0.000 0.593 363 S HN 0.000 nan 8.310 nan 0.000 0.517