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 2vr3_1_A DATA FIRST_RESID 230 DATA SEQUENCE TDITNQLTNV TVGIDSGTTV YPHQAGYVKL NYGFSVPNSA VKGDTFKITV DATA SEQUENCE PKELNLNGVT STAKVPPIMA XXXVLANGVI DSDGNVIYTF TDYVNTKcDV DATA SEQUENCE KATLTMPAYI DPENVKKTGN VTLATGIGST TANKTVLVDY EKYGKFYNLS DATA SEQUENCE IKGTIDQIDK TNNTYRQTIY VNPSGDNVIA PVLTGNLKPN TDSNALIDQQ DATA SEQUENCE NTSIKVYKVD NAADLSESYF VNPXXXEDVT NSVNITFPNP NQYKVEFXXP DATA SEQUENCE DDQITTPYIV VVNGHIDPNS KGDLALRSTL YGYNSNIIWR SMSWDNEVAF DATA SEQUENCE NNGSGSGDGI DcPVVP 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 230 T HA 0.000 nan 4.350 nan 0.000 0.228 230 T C 0.000 174.746 174.700 0.077 0.000 1.109 230 T CA 0.000 62.134 62.100 0.056 0.000 1.349 230 T CB 0.000 68.896 68.868 0.046 0.000 0.612 231 D N 1.905 122.343 120.400 0.063 0.000 2.316 231 D HA 0.449 5.089 4.640 0.001 0.000 0.245 231 D C 1.269 177.619 176.300 0.084 0.000 1.171 231 D CA -0.421 53.626 54.000 0.079 0.000 0.856 231 D CB 0.330 41.161 40.800 0.052 0.000 1.090 231 D HN 0.665 nan 8.370 nan 0.000 0.476 232 I N 0.791 121.437 120.570 0.127 0.000 3.974 232 I HA 0.133 4.304 4.170 0.001 0.000 0.334 232 I C 0.855 177.013 176.117 0.069 0.000 1.437 232 I CA -0.455 60.897 61.300 0.087 0.000 1.113 232 I CB 0.011 38.053 38.000 0.070 0.000 1.063 232 I HN 0.179 nan 8.210 nan 0.000 0.400 233 T N 2.330 116.946 114.554 0.104 0.000 2.594 233 T HA -0.239 4.112 4.350 0.001 0.000 0.266 233 T C 1.515 176.218 174.700 0.004 0.000 1.070 233 T CA 2.598 64.740 62.100 0.070 0.000 1.166 233 T CB -0.563 68.356 68.868 0.085 0.000 0.862 233 T HN 0.498 nan 8.240 nan 0.000 0.436 234 N N 1.351 120.060 118.700 0.015 0.000 2.520 234 N HA -0.035 4.706 4.740 0.001 0.000 0.185 234 N C 1.568 177.074 175.510 -0.006 0.000 1.068 234 N CA 0.601 53.654 53.050 0.004 0.000 0.911 234 N CB -0.187 38.307 38.487 0.011 0.000 0.961 234 N HN 0.634 nan 8.380 nan 0.000 0.446 235 Q N 0.000 119.792 119.800 -0.013 0.000 2.280 235 Q HA 0.235 4.576 4.340 0.001 0.000 0.201 235 Q C 0.042 176.019 176.000 -0.038 0.000 0.890 235 Q CA -0.102 55.690 55.803 -0.020 0.000 0.947 235 Q CB 0.641 29.368 28.738 -0.018 0.000 1.081 235 Q HN 0.292 nan 8.270 nan 0.000 0.502 236 L N 1.840 123.027 121.223 -0.061 0.000 2.439 236 L HA 0.213 4.553 4.340 0.001 0.000 0.269 236 L C 0.582 177.439 176.870 -0.021 0.000 1.179 236 L CA 0.018 54.808 54.840 -0.083 0.000 0.828 236 L CB 0.587 42.516 42.059 -0.218 0.000 1.106 236 L HN 0.105 nan 8.230 nan 0.000 0.467 237 T N -1.608 112.956 114.554 0.016 0.000 2.916 237 T HA 0.340 4.691 4.350 0.001 0.000 0.292 237 T C 0.002 174.735 174.700 0.056 0.000 1.064 237 T CA -0.868 61.249 62.100 0.028 0.000 1.011 237 T CB 1.536 70.413 68.868 0.015 0.000 1.152 237 T HN 0.726 nan 8.240 nan 0.000 0.510 238 N N -0.591 118.135 118.700 0.043 0.000 2.738 238 N HA -0.112 4.629 4.740 0.001 0.000 0.249 238 N C -0.681 174.873 175.510 0.073 0.000 1.047 238 N CA 0.052 53.129 53.050 0.044 0.000 0.707 238 N CB -1.074 37.432 38.487 0.031 0.000 0.937 238 N HN 0.533 nan 8.380 nan 0.000 0.545 239 V N 0.857 120.821 119.914 0.083 0.000 2.465 239 V HA 0.543 4.664 4.120 0.001 0.000 0.279 239 V C 0.826 176.982 176.094 0.102 0.000 1.045 239 V CA 0.054 62.429 62.300 0.124 0.000 0.938 239 V CB 1.583 33.470 31.823 0.107 0.000 0.986 239 V HN 0.342 nan 8.190 nan 0.000 0.467 240 T N 1.807 116.435 114.554 0.124 0.000 2.909 240 T HA 0.848 5.198 4.350 0.001 0.000 0.299 240 T C -1.050 173.722 174.700 0.121 0.000 1.073 240 T CA -0.702 61.451 62.100 0.089 0.000 0.999 240 T CB 1.894 70.790 68.868 0.046 0.000 1.098 240 T HN 0.356 nan 8.240 nan 0.000 0.477 241 V N 0.660 120.619 119.914 0.074 0.000 2.971 241 V HA 0.956 5.077 4.120 0.001 0.000 0.309 241 V C 0.269 176.336 176.094 -0.044 0.000 1.130 241 V CA -0.379 61.947 62.300 0.044 0.000 0.964 241 V CB 2.092 33.993 31.823 0.130 0.000 1.029 241 V HN 1.501 nan 8.190 nan 0.000 0.427 242 G N 2.398 111.110 108.800 -0.146 0.000 2.673 242 G HA2 0.714 4.675 3.960 0.001 0.000 0.292 242 G HA3 0.714 4.675 3.960 0.001 0.000 0.292 242 G C -1.891 172.910 174.900 -0.165 0.000 1.450 242 G CA -0.556 44.471 45.100 -0.121 0.000 0.837 242 G HN 0.592 nan 8.290 nan 0.000 0.505 243 I N 1.319 121.822 120.570 -0.113 0.000 2.382 243 I HA 0.241 4.412 4.170 0.001 0.000 0.286 243 I C -1.087 174.968 176.117 -0.105 0.000 1.002 243 I CA -0.617 60.615 61.300 -0.112 0.000 1.135 243 I CB 1.991 39.941 38.000 -0.084 0.000 1.288 243 I HN 0.352 nan 8.210 nan 0.000 0.448 244 D N 5.698 126.028 120.400 -0.116 0.000 2.347 244 D HA 0.463 5.104 4.640 0.001 0.000 0.235 244 D C -0.460 175.751 176.300 -0.148 0.000 1.149 244 D CA 0.226 54.157 54.000 -0.117 0.000 0.850 244 D CB 0.850 41.585 40.800 -0.108 0.000 1.061 244 D HN 0.584 nan 8.370 nan 0.000 0.487 245 S N 1.743 117.360 115.700 -0.138 0.000 2.615 245 S HA 0.760 5.230 4.470 0.001 0.000 0.269 245 S C 0.241 174.763 174.600 -0.129 0.000 1.161 245 S CA -0.646 57.456 58.200 -0.163 0.000 0.817 245 S CB 0.804 63.906 63.200 -0.163 0.000 1.131 245 S HN 0.373 nan 8.310 nan 0.000 0.467 246 G N -0.368 108.353 108.800 -0.131 0.000 2.621 246 G HA2 0.492 4.452 3.960 0.001 0.000 0.271 246 G HA3 0.492 4.452 3.960 0.001 0.000 0.271 246 G C 1.048 175.879 174.900 -0.115 0.000 1.236 246 G CA 0.101 45.139 45.100 -0.103 0.000 0.958 246 G HN 1.387 nan 8.290 nan 0.000 0.512 247 T N -1.440 113.052 114.554 -0.103 0.000 3.014 247 T HA 0.298 4.649 4.350 0.001 0.000 0.263 247 T C 1.183 175.792 174.700 -0.152 0.000 1.078 247 T CA 1.369 63.405 62.100 -0.106 0.000 1.135 247 T CB -0.112 68.710 68.868 -0.078 0.000 0.895 247 T HN 0.464 nan 8.240 nan 0.000 0.480 248 T N 1.282 115.713 114.554 -0.205 0.000 2.829 248 T HA 0.636 4.987 4.350 0.001 0.000 0.280 248 T C -0.813 173.607 174.700 -0.466 0.000 0.999 248 T CA -0.485 61.396 62.100 -0.365 0.000 0.983 248 T CB 2.228 70.814 68.868 -0.469 0.000 0.968 248 T HN 0.008 nan 8.240 nan 0.000 0.446 249 V N 3.424 123.042 119.914 -0.493 0.000 2.555 249 V HA 0.434 4.555 4.120 0.001 0.000 0.302 249 V C -1.344 174.457 176.094 -0.489 0.000 1.038 249 V CA -0.812 61.262 62.300 -0.377 0.000 0.887 249 V CB 1.384 33.077 31.823 -0.216 0.000 0.991 249 V HN 0.839 nan 8.190 nan 0.000 0.434 250 Y N 5.663 125.929 120.300 -0.056 0.000 2.712 250 Y HA 0.381 4.932 4.550 0.001 0.000 0.328 250 Y C -1.875 174.036 175.900 0.019 0.000 0.995 250 Y CA -2.449 55.625 58.100 -0.042 0.000 1.283 250 Y CB 1.445 39.907 38.460 0.004 0.000 1.092 250 Y HN 0.504 nan 8.280 nan 0.000 0.519 251 P HA -0.093 nan 4.420 nan 0.000 0.226 251 P C 0.285 177.794 177.300 0.349 0.000 1.153 251 P CA 1.623 64.850 63.100 0.211 0.000 0.777 251 P CB 0.174 32.017 31.700 0.237 0.000 0.794 252 H N -1.463 117.784 119.070 0.294 0.000 2.505 252 H HA 0.254 4.811 4.556 0.001 0.000 0.289 252 H C 0.698 176.110 175.328 0.140 0.000 1.052 252 H CA -0.158 56.011 56.048 0.201 0.000 1.156 252 H CB 0.296 30.182 29.762 0.206 0.000 1.507 252 H HN -0.020 nan 8.280 nan 0.000 0.548 253 Q N 0.179 120.127 119.800 0.248 0.000 2.106 253 Q HA 0.296 4.637 4.340 0.001 0.000 0.273 253 Q C 0.456 176.537 176.000 0.135 0.000 0.853 253 Q CA 0.208 56.087 55.803 0.127 0.000 1.118 253 Q CB 1.321 30.072 28.738 0.021 0.000 1.240 253 Q HN 0.514 nan 8.270 nan 0.000 0.445 254 A N -0.829 122.093 122.820 0.170 0.000 2.945 254 A HA -0.142 4.179 4.320 0.001 0.000 0.251 254 A C 0.805 178.559 177.584 0.283 0.000 1.355 254 A CA 0.754 52.900 52.037 0.182 0.000 0.905 254 A CB -1.934 17.130 19.000 0.107 0.000 1.104 254 A HN 0.417 nan 8.150 nan 0.000 0.733 255 G N -0.901 108.060 108.800 0.268 0.000 2.403 255 G HA2 0.611 4.572 3.960 0.001 0.000 0.259 255 G HA3 0.611 4.572 3.960 0.001 0.000 0.259 255 G C -0.345 174.744 174.900 0.315 0.000 1.244 255 G CA 0.428 45.666 45.100 0.231 0.000 0.849 255 G HN 1.777 nan 8.290 nan 0.000 0.532 256 Y N -0.238 120.099 120.300 0.062 0.000 2.715 256 Y HA 0.767 5.318 4.550 0.001 0.000 0.331 256 Y C -0.573 175.271 175.900 -0.094 0.000 1.197 256 Y CA -1.604 56.484 58.100 -0.020 0.000 1.079 256 Y CB 1.171 39.590 38.460 -0.069 0.000 1.298 256 Y HN 0.868 nan 8.280 nan 0.000 0.477 257 V N -0.504 119.335 119.914 -0.126 0.000 3.046 257 V HA 0.723 4.843 4.120 0.001 0.000 0.316 257 V C -1.302 174.738 176.094 -0.090 0.000 1.104 257 V CA -1.434 60.749 62.300 -0.196 0.000 1.006 257 V CB 2.108 33.852 31.823 -0.132 0.000 1.058 257 V HN 0.844 nan 8.190 nan 0.000 0.440 258 K N 3.305 123.639 120.400 -0.110 0.000 2.274 258 K HA 0.652 4.973 4.320 0.001 0.000 0.262 258 K C -1.234 175.310 176.600 -0.093 0.000 0.961 258 K CA -0.534 55.730 56.287 -0.039 0.000 0.833 258 K CB 1.898 34.386 32.500 -0.020 0.000 1.102 258 K HN 0.670 nan 8.250 nan 0.000 0.436 259 L N 3.279 124.449 121.223 -0.087 0.000 2.276 259 L HA 0.350 4.691 4.340 0.001 0.000 0.286 259 L C -0.200 176.413 176.870 -0.429 0.000 1.061 259 L CA -0.824 53.870 54.840 -0.243 0.000 0.807 259 L CB 0.561 42.581 42.059 -0.064 0.000 1.177 259 L HN 0.491 nan 8.230 nan 0.000 0.429 260 N N 2.798 121.125 118.700 -0.622 0.000 2.321 260 N HA 0.594 5.335 4.740 0.001 0.000 0.299 260 N C -1.309 173.774 175.510 -0.712 0.000 1.048 260 N CA -0.477 52.286 53.050 -0.479 0.000 0.836 260 N CB 2.058 40.411 38.487 -0.223 0.000 1.269 260 N HN 0.326 nan 8.380 nan 0.000 0.486 261 Y N -1.054 119.290 120.300 0.072 0.000 2.534 261 Y HA 0.691 5.242 4.550 0.001 0.000 0.345 261 Y C 0.459 176.391 175.900 0.054 0.000 1.031 261 Y CA -1.200 56.970 58.100 0.117 0.000 1.022 261 Y CB 2.410 41.005 38.460 0.226 0.000 1.292 261 Y HN 0.532 nan 8.280 nan 0.000 0.459 262 G N 1.532 110.463 108.800 0.218 0.000 2.719 262 G HA2 0.724 4.684 3.960 0.001 0.000 0.298 262 G HA3 0.724 4.684 3.960 0.001 0.000 0.298 262 G C -1.886 173.058 174.900 0.075 0.000 1.411 262 G CA -0.883 44.205 45.100 -0.020 0.000 0.991 262 G HN 0.636 nan 8.290 nan 0.000 0.509 263 F N -0.789 119.146 119.950 -0.024 0.000 2.703 263 F HA 0.758 5.286 4.527 0.002 0.000 0.308 263 F C -0.337 175.425 175.800 -0.063 0.000 1.126 263 F CA -1.385 56.581 58.000 -0.058 0.000 0.959 263 F CB 1.058 39.982 39.000 -0.127 0.000 1.297 263 F HN 0.398 nan 8.300 nan 0.000 0.441 264 S N 1.293 117.091 115.700 0.164 0.000 2.537 264 S HA 0.638 5.109 4.470 0.001 0.000 0.275 264 S C -0.451 174.245 174.600 0.159 0.000 1.272 264 S CA -0.690 57.574 58.200 0.108 0.000 1.050 264 S CB 1.500 64.726 63.200 0.043 0.000 0.961 264 S HN 0.522 nan 8.310 nan 0.000 0.496 265 V N 5.284 125.254 119.914 0.095 0.000 2.472 265 V HA 0.346 4.466 4.120 0.001 0.000 0.290 265 V C -2.114 173.935 176.094 -0.076 0.000 1.037 265 V CA -2.211 60.073 62.300 -0.027 0.000 0.908 265 V CB 1.079 32.809 31.823 -0.156 0.000 0.985 265 V HN 0.672 nan 8.190 nan 0.000 0.454 266 P HA 0.090 nan 4.420 nan 0.000 0.263 266 P C 0.394 177.639 177.300 -0.092 0.000 1.195 266 P CA 0.102 63.154 63.100 -0.079 0.000 0.762 266 P CB 0.436 32.091 31.700 -0.074 0.000 0.799 267 N N 1.774 120.437 118.700 -0.063 0.000 2.184 267 N HA -0.167 4.573 4.740 0.001 0.000 0.190 267 N C 1.484 176.955 175.510 -0.065 0.000 1.011 267 N CA 1.820 54.834 53.050 -0.060 0.000 0.867 267 N CB -0.580 37.882 38.487 -0.042 0.000 0.993 267 N HN 0.498 nan 8.380 nan 0.000 0.433 268 S N -0.653 115.012 115.700 -0.059 0.000 2.555 268 S HA 0.231 4.701 4.470 0.001 0.000 0.230 268 S C 0.890 175.455 174.600 -0.060 0.000 0.978 268 S CA 0.017 58.188 58.200 -0.048 0.000 0.934 268 S CB -0.261 62.918 63.200 -0.034 0.000 0.766 268 S HN 0.371 nan 8.310 nan 0.000 0.533 269 A N 1.091 123.848 122.820 -0.104 0.000 2.567 269 A HA 0.553 4.873 4.320 0.001 0.000 0.240 269 A C 0.253 177.784 177.584 -0.088 0.000 1.053 269 A CA 0.438 52.386 52.037 -0.147 0.000 0.755 269 A CB -0.494 18.292 19.000 -0.357 0.000 0.978 269 A HN 1.187 nan 8.150 nan 0.000 0.507 270 V N 0.802 120.699 119.914 -0.028 0.000 3.001 270 V HA 0.863 4.984 4.120 0.001 0.000 0.314 270 V C 0.577 176.722 176.094 0.084 0.000 1.099 270 V CA -0.734 61.578 62.300 0.020 0.000 0.989 270 V CB 0.920 32.756 31.823 0.022 0.000 1.040 270 V HN 1.458 nan 8.190 nan 0.000 0.434 271 K N 1.283 121.745 120.400 0.103 0.000 2.550 271 K HA 0.497 4.818 4.320 0.001 0.000 0.280 271 K C 1.503 178.183 176.600 0.135 0.000 0.987 271 K CA 0.792 57.166 56.287 0.144 0.000 1.048 271 K CB -0.418 32.149 32.500 0.112 0.000 0.879 271 K HN 2.942 nan 8.250 nan 0.000 0.491 272 G N 1.174 110.071 108.800 0.162 0.000 2.179 272 G HA2 -0.195 3.766 3.960 0.001 0.000 0.260 272 G HA3 -0.195 3.766 3.960 0.001 0.000 0.260 272 G C 0.045 175.034 174.900 0.149 0.000 0.977 272 G CA 0.267 45.441 45.100 0.125 0.000 0.641 272 G HN 0.877 nan 8.290 nan 0.000 0.533 273 D N 1.072 121.607 120.400 0.225 0.000 2.339 273 D HA 0.584 5.225 4.640 0.001 0.000 0.245 273 D C 1.128 177.639 176.300 0.351 0.000 1.115 273 D CA 1.145 55.298 54.000 0.256 0.000 0.917 273 D CB 1.267 42.209 40.800 0.237 0.000 1.192 273 D HN 0.525 nan 8.370 nan 0.000 0.428 274 T N -1.933 112.786 114.554 0.276 0.000 2.888 274 T HA 0.827 5.178 4.350 0.001 0.000 0.288 274 T C -0.674 174.206 174.700 0.300 0.000 1.063 274 T CA -0.981 61.233 62.100 0.191 0.000 1.010 274 T CB 1.326 70.217 68.868 0.038 0.000 1.214 274 T HN 0.396 nan 8.240 nan 0.000 0.533 275 F N -1.260 118.690 119.950 -0.000 0.000 2.690 275 F HA 0.729 5.256 4.527 0.001 0.000 0.311 275 F C -1.502 174.256 175.800 -0.069 0.000 1.111 275 F CA -1.139 56.837 58.000 -0.042 0.000 1.003 275 F CB 1.576 40.531 39.000 -0.074 0.000 1.283 275 F HN 0.886 nan 8.300 nan 0.000 0.442 276 K N 5.318 125.725 120.400 0.012 0.000 2.358 276 K HA 0.698 5.018 4.320 0.001 0.000 0.260 276 K C -1.625 174.943 176.600 -0.053 0.000 0.956 276 K CA -0.617 55.600 56.287 -0.115 0.000 0.834 276 K CB 1.473 33.935 32.500 -0.063 0.000 1.102 276 K HN 0.823 nan 8.250 nan 0.000 0.431 277 I N 3.300 123.790 120.570 -0.133 0.000 2.365 277 I HA 0.127 4.298 4.170 0.001 0.000 0.291 277 I C 0.016 176.099 176.117 -0.057 0.000 1.004 277 I CA -0.459 60.772 61.300 -0.116 0.000 1.311 277 I CB 1.854 39.696 38.000 -0.264 0.000 1.401 277 I HN 0.589 nan 8.210 nan 0.000 0.491 278 T N 6.078 120.630 114.554 -0.003 0.000 2.729 278 T HA 0.377 4.728 4.350 0.001 0.000 0.296 278 T C -0.124 174.612 174.700 0.060 0.000 0.928 278 T CA -0.414 61.702 62.100 0.026 0.000 1.045 278 T CB 0.679 69.572 68.868 0.042 0.000 0.902 278 T HN 0.212 nan 8.240 nan 0.000 0.500 279 V N 7.102 127.044 119.914 0.047 0.000 2.448 279 V HA 0.442 4.563 4.120 0.001 0.000 0.295 279 V C -1.970 174.154 176.094 0.050 0.000 1.025 279 V CA -2.103 60.237 62.300 0.068 0.000 0.859 279 V CB 1.529 33.392 31.823 0.066 0.000 0.988 279 V HN 0.704 nan 8.190 nan 0.000 0.431 280 P HA 0.313 nan 4.420 nan 0.000 0.276 280 P C 0.612 177.933 177.300 0.034 0.000 1.252 280 P CA -0.352 62.771 63.100 0.037 0.000 0.802 280 P CB 0.925 32.645 31.700 0.035 0.000 1.035 281 K N 1.131 121.545 120.400 0.023 0.000 2.280 281 K HA -0.158 4.162 4.320 0.001 0.000 0.202 281 K C 1.629 178.243 176.600 0.024 0.000 1.047 281 K CA 1.810 58.109 56.287 0.019 0.000 0.942 281 K CB -1.255 31.249 32.500 0.006 0.000 0.739 281 K HN 0.544 nan 8.250 nan 0.000 0.457 282 E N -0.679 119.537 120.200 0.026 0.000 2.418 282 E HA 0.107 4.458 4.350 0.001 0.000 0.197 282 E C -0.239 176.394 176.600 0.055 0.000 1.026 282 E CA 0.217 56.636 56.400 0.032 0.000 0.862 282 E CB -0.043 29.669 29.700 0.019 0.000 0.799 282 E HN 0.413 nan 8.360 nan 0.000 0.518 283 L N 0.742 122.002 121.223 0.062 0.000 2.303 283 L HA 0.410 4.750 4.340 0.001 0.000 0.266 283 L C -0.109 176.826 176.870 0.108 0.000 1.011 283 L CA -1.137 53.757 54.840 0.091 0.000 0.818 283 L CB 1.308 43.412 42.059 0.074 0.000 1.326 283 L HN -0.026 nan 8.230 nan 0.000 0.435 284 N N -0.222 118.576 118.700 0.163 0.000 2.629 284 N HA 0.559 5.300 4.740 0.001 0.000 0.279 284 N C -0.506 175.158 175.510 0.257 0.000 1.344 284 N CA -0.766 52.386 53.050 0.170 0.000 0.789 284 N CB 0.939 39.513 38.487 0.146 0.000 1.508 284 N HN 0.414 nan 8.380 nan 0.000 0.516 285 L N -0.403 120.958 121.223 0.230 0.000 2.728 285 L HA 0.336 4.677 4.340 0.001 0.000 0.238 285 L C 0.987 178.069 176.870 0.353 0.000 1.143 285 L CA -0.119 54.898 54.840 0.296 0.000 0.937 285 L CB -0.474 41.685 42.059 0.167 0.000 1.225 285 L HN 0.654 nan 8.230 nan 0.000 0.507 286 N N -0.444 118.390 118.700 0.224 0.000 2.460 286 N HA 0.090 4.831 4.740 0.001 0.000 0.193 286 N C 1.179 176.512 175.510 -0.295 0.000 1.080 286 N CA 0.804 53.866 53.050 0.020 0.000 0.869 286 N CB 0.408 38.906 38.487 0.018 0.000 1.201 286 N HN 0.138 nan 8.380 nan 0.000 0.457 287 G N 1.989 110.620 108.800 -0.283 0.000 2.622 287 G HA2 -0.411 3.550 3.960 0.001 0.000 0.307 287 G HA3 -0.411 3.550 3.960 0.001 0.000 0.307 287 G C 1.091 175.884 174.900 -0.179 0.000 1.226 287 G CA 2.040 46.889 45.100 -0.418 0.000 0.997 287 G HN 0.812 nan 8.290 nan 0.000 0.551 288 V N -1.387 118.421 119.914 -0.177 0.000 2.867 288 V HA 0.187 4.307 4.120 0.001 0.000 0.260 288 V C 1.396 177.503 176.094 0.022 0.000 1.099 288 V CA 2.422 64.707 62.300 -0.025 0.000 1.122 288 V CB -1.296 30.534 31.823 0.012 0.000 0.708 288 V HN 0.918 nan 8.190 nan 0.000 0.490 289 T N 1.447 115.991 114.554 -0.016 0.000 2.909 289 T HA 0.355 4.706 4.350 0.001 0.000 0.286 289 T C 1.406 176.100 174.700 -0.009 0.000 1.002 289 T CA 0.445 62.545 62.100 0.000 0.000 1.074 289 T CB 1.527 70.373 68.868 -0.038 0.000 0.984 289 T HN 0.665 nan 8.240 nan 0.000 0.495 290 S N 1.803 117.499 115.700 -0.006 0.000 2.383 290 S HA -0.079 4.391 4.470 0.001 0.000 0.229 290 S C 1.108 175.706 174.600 -0.003 0.000 1.030 290 S CA 1.213 59.412 58.200 -0.001 0.000 1.002 290 S CB -0.592 62.603 63.200 -0.007 0.000 0.829 290 S HN 0.972 nan 8.310 nan 0.000 0.467 291 T N -2.183 112.362 114.554 -0.015 0.000 2.812 291 T HA 0.811 5.161 4.350 0.001 0.000 0.294 291 T C -0.958 173.736 174.700 -0.010 0.000 1.159 291 T CA -0.456 61.639 62.100 -0.009 0.000 1.008 291 T CB 1.477 70.335 68.868 -0.015 0.000 1.289 291 T HN 0.801 nan 8.240 nan 0.000 0.514 292 A N -0.219 122.602 122.820 0.002 0.000 2.479 292 A HA 0.989 5.309 4.320 0.001 0.000 0.296 292 A C -0.359 177.222 177.584 -0.005 0.000 1.121 292 A CA -0.626 51.418 52.037 0.011 0.000 0.743 292 A CB 1.052 20.088 19.000 0.060 0.000 1.323 292 A HN 1.524 nan 8.150 nan 0.000 0.415 293 K N 0.182 120.580 120.400 -0.003 0.000 2.221 293 K HA 0.745 5.065 4.320 0.001 0.000 0.258 293 K C -0.129 176.473 176.600 0.002 0.000 0.944 293 K CA -0.129 56.147 56.287 -0.017 0.000 0.823 293 K CB 0.991 33.481 32.500 -0.015 0.000 1.113 293 K HN 2.142 nan 8.250 nan 0.000 0.431 294 V N -0.486 119.410 119.914 -0.030 0.000 2.686 294 V HA 0.653 4.773 4.120 0.001 0.000 0.295 294 V C -2.582 173.553 176.094 0.069 0.000 1.057 294 V CA -2.305 60.002 62.300 0.012 0.000 1.012 294 V CB 0.982 32.752 31.823 -0.087 0.000 1.006 294 V HN 0.698 nan 8.190 nan 0.000 0.477 295 P HA 0.242 nan 4.420 nan 0.000 0.263 295 P C -2.564 174.874 177.300 0.229 0.000 1.195 295 P CA -0.673 62.519 63.100 0.153 0.000 0.762 295 P CB -0.164 31.626 31.700 0.151 0.000 0.799 296 P HA 0.102 nan 4.420 nan 0.000 0.271 296 P C -0.240 177.133 177.300 0.122 0.000 1.218 296 P CA 0.311 63.516 63.100 0.174 0.000 0.780 296 P CB 0.745 32.495 31.700 0.084 0.000 0.901 297 I N 3.512 124.135 120.570 0.087 0.000 2.352 297 I HA 0.229 4.399 4.170 0.001 0.000 0.290 297 I C 0.746 176.844 176.117 -0.032 0.000 1.036 297 I CA -0.241 61.056 61.300 -0.006 0.000 1.336 297 I CB 0.392 38.350 38.000 -0.070 0.000 1.407 297 I HN 0.117 nan 8.210 nan 0.000 0.497 298 M N 5.356 124.927 119.600 -0.048 0.000 2.336 298 M HA 0.613 5.093 4.480 0.001 0.000 0.342 298 M C -0.069 176.161 176.300 -0.116 0.000 1.128 298 M CA -0.401 54.858 55.300 -0.068 0.000 1.016 298 M CB 1.666 34.248 32.600 -0.029 0.000 1.665 298 M HN 0.672 nan 8.290 nan 0.000 0.445 304 L N 3.190 124.353 121.223 -0.100 0.000 2.162 304 L HA 0.691 5.032 4.340 0.001 0.000 0.205 304 L C 0.820 177.780 176.870 0.150 0.000 1.086 304 L CA 1.914 56.716 54.840 -0.063 0.000 0.778 304 L CB 0.360 42.319 42.059 -0.166 0.000 0.928 304 L HN 0.953 nan 8.230 nan 0.000 0.446 305 A N -0.895 121.972 122.820 0.078 0.000 2.589 305 A HA 0.535 4.856 4.320 0.001 0.000 0.296 305 A C -1.514 176.160 177.584 0.149 0.000 1.062 305 A CA -0.783 51.288 52.037 0.056 0.000 0.686 305 A CB 0.880 19.787 19.000 -0.155 0.000 1.282 305 A HN 0.093 nan 8.150 nan 0.000 0.404 306 N N 0.474 119.238 118.700 0.107 0.000 2.362 306 N HA 0.618 5.359 4.740 0.001 0.000 0.298 306 N C -0.206 175.219 175.510 -0.141 0.000 1.048 306 N CA -0.038 53.038 53.050 0.044 0.000 0.858 306 N CB 2.228 40.712 38.487 -0.004 0.000 1.218 306 N HN 0.939 nan 8.380 nan 0.000 0.488 307 G N -0.136 108.433 108.800 -0.384 0.000 2.420 307 G HA2 0.630 4.590 3.960 0.001 0.000 0.331 307 G HA3 0.630 4.590 3.960 0.001 0.000 0.331 307 G C -0.435 174.167 174.900 -0.495 0.000 1.168 307 G CA -0.506 44.032 45.100 -0.937 0.000 0.936 307 G HN 0.375 nan 8.290 nan 0.000 0.479 308 V N -0.335 119.308 119.914 -0.452 0.000 3.114 308 V HA 0.726 4.847 4.120 0.001 0.000 0.308 308 V C -0.643 175.305 176.094 -0.243 0.000 1.168 308 V CA -1.296 60.843 62.300 -0.268 0.000 1.015 308 V CB 1.742 33.458 31.823 -0.178 0.000 1.050 308 V HN 0.671 nan 8.190 nan 0.000 0.433 309 I N 3.982 124.458 120.570 -0.156 0.000 2.342 309 I HA 0.391 4.562 4.170 0.001 0.000 0.291 309 I C 0.129 176.191 176.117 -0.091 0.000 1.010 309 I CA -0.228 61.004 61.300 -0.113 0.000 1.308 309 I CB 1.158 39.119 38.000 -0.064 0.000 1.400 309 I HN 0.983 nan 8.210 nan 0.000 0.488 310 D N 3.848 124.196 120.400 -0.087 0.000 2.478 310 D HA 0.053 4.693 4.640 0.001 0.000 0.269 310 D C 1.034 177.308 176.300 -0.042 0.000 1.232 310 D CA -0.563 53.397 54.000 -0.067 0.000 1.059 310 D CB 0.709 41.466 40.800 -0.071 0.000 1.104 310 D HN 0.474 nan 8.370 nan 0.000 0.566 311 S N -1.492 114.188 115.700 -0.033 0.000 2.561 311 S HA -0.079 4.391 4.470 0.001 0.000 0.225 311 S C 0.732 175.324 174.600 -0.014 0.000 0.977 311 S CA 0.292 58.480 58.200 -0.020 0.000 0.926 311 S CB -0.223 62.967 63.200 -0.017 0.000 0.769 311 S HN 0.469 nan 8.310 nan 0.000 0.533 312 D N 1.102 121.492 120.400 -0.017 0.000 2.350 312 D HA 0.208 4.848 4.640 0.001 0.000 0.213 312 D C 1.460 177.756 176.300 -0.007 0.000 1.031 312 D CA 0.805 54.798 54.000 -0.011 0.000 0.861 312 D CB 0.324 41.116 40.800 -0.013 0.000 0.926 312 D HN 0.611 nan 8.370 nan 0.000 0.520 313 G N 1.451 110.244 108.800 -0.011 0.000 2.176 313 G HA2 -0.268 3.693 3.960 0.001 0.000 0.253 313 G HA3 -0.268 3.693 3.960 0.001 0.000 0.253 313 G C 0.165 175.059 174.900 -0.010 0.000 0.979 313 G CA -0.072 45.027 45.100 -0.003 0.000 0.641 313 G HN 0.335 nan 8.290 nan 0.000 0.530 314 N N -0.968 117.716 118.700 -0.027 0.000 2.445 314 N HA 0.550 5.290 4.740 0.001 0.000 0.264 314 N C -0.297 175.162 175.510 -0.086 0.000 1.227 314 N CA -0.318 52.706 53.050 -0.042 0.000 0.963 314 N CB 1.727 40.190 38.487 -0.040 0.000 1.188 314 N HN 0.060 nan 8.380 nan 0.000 0.491 315 V N 2.186 122.028 119.914 -0.121 0.000 2.384 315 V HA 0.345 4.466 4.120 0.001 0.000 0.287 315 V C -0.489 175.427 176.094 -0.298 0.000 1.020 315 V CA -0.641 61.535 62.300 -0.208 0.000 0.850 315 V CB 0.996 32.713 31.823 -0.177 0.000 0.987 315 V HN 0.503 nan 8.190 nan 0.000 0.436 316 I N 5.186 125.542 120.570 -0.357 0.000 2.339 316 I HA 0.431 4.602 4.170 0.001 0.000 0.290 316 I C -0.635 175.145 176.117 -0.561 0.000 0.994 316 I CA -0.696 60.370 61.300 -0.390 0.000 1.191 316 I CB 1.136 38.985 38.000 -0.252 0.000 1.343 316 I HN 0.485 nan 8.210 nan 0.000 0.458 317 Y N 3.616 123.495 120.300 -0.702 0.000 2.342 317 Y HA 0.392 4.942 4.550 0.001 0.000 0.334 317 Y C 0.680 176.265 175.900 -0.525 0.000 1.067 317 Y CA -0.213 57.481 58.100 -0.676 0.000 1.128 317 Y CB 1.951 39.804 38.460 -1.011 0.000 1.200 317 Y HN 0.426 nan 8.280 nan 0.000 0.464 318 T N 5.002 119.447 114.554 -0.182 0.000 2.779 318 T HA 0.385 4.735 4.350 0.001 0.000 0.280 318 T C -0.653 174.005 174.700 -0.070 0.000 0.987 318 T CA -0.633 61.410 62.100 -0.093 0.000 0.966 318 T CB 0.091 68.936 68.868 -0.040 0.000 0.933 318 T HN 0.189 nan 8.240 nan 0.000 0.442 319 F N 2.073 122.121 119.950 0.165 0.000 2.459 319 F HA 0.300 4.827 4.527 0.000 0.000 0.346 319 F C 1.636 177.514 175.800 0.131 0.000 1.128 319 F CA -0.045 58.057 58.000 0.170 0.000 1.268 319 F CB 0.542 39.646 39.000 0.173 0.000 1.161 319 F HN 0.430 nan 8.300 nan 0.000 0.583 320 T N 0.578 115.345 114.554 0.356 0.000 2.852 320 T HA 0.273 4.623 4.350 0.001 0.000 0.281 320 T C 1.183 176.029 174.700 0.244 0.000 0.993 320 T CA 0.248 62.493 62.100 0.242 0.000 0.933 320 T CB 0.746 69.742 68.868 0.212 0.000 1.187 320 T HN 0.682 nan 8.240 nan 0.000 0.559 321 D N -1.076 119.435 120.400 0.185 0.000 2.347 321 D HA -0.019 4.622 4.640 0.001 0.000 0.215 321 D C 1.544 177.935 176.300 0.150 0.000 0.976 321 D CA 0.464 54.548 54.000 0.140 0.000 0.884 321 D CB -0.892 39.965 40.800 0.095 0.000 0.915 321 D HN 0.663 nan 8.370 nan 0.000 0.526 322 Y N 1.151 121.501 120.300 0.083 0.000 2.173 322 Y HA -0.288 4.263 4.550 0.001 0.000 0.282 322 Y C 2.587 178.518 175.900 0.050 0.000 1.192 322 Y CA 2.573 60.716 58.100 0.072 0.000 1.176 322 Y CB -0.186 38.331 38.460 0.095 0.000 0.969 322 Y HN 0.273 nan 8.280 nan 0.000 0.519 323 V N -2.036 118.003 119.914 0.208 0.000 3.217 323 V HA -0.126 3.994 4.120 0.001 0.000 0.264 323 V C 1.758 177.836 176.094 -0.026 0.000 1.135 323 V CA 1.626 63.958 62.300 0.053 0.000 1.142 323 V CB -0.707 31.098 31.823 -0.030 0.000 0.754 323 V HN 0.329 nan 8.190 nan 0.000 0.484 324 N N 2.175 120.872 118.700 -0.006 0.000 2.166 324 N HA -0.105 4.636 4.740 0.001 0.000 0.186 324 N C 1.886 177.362 175.510 -0.056 0.000 1.019 324 N CA 2.330 55.368 53.050 -0.019 0.000 0.856 324 N CB -0.351 38.137 38.487 0.003 0.000 0.993 324 N HN 0.846 nan 8.380 nan 0.000 0.426 325 T N -3.700 110.792 114.554 -0.103 0.000 2.975 325 T HA 0.252 4.603 4.350 0.001 0.000 0.257 325 T C 0.533 175.132 174.700 -0.168 0.000 1.003 325 T CA -0.191 61.836 62.100 -0.122 0.000 0.932 325 T CB 0.754 69.551 68.868 -0.119 0.000 1.087 325 T HN -0.202 nan 8.240 nan 0.000 0.512 326 K N 0.447 120.708 120.400 -0.230 0.000 2.156 326 K HA 0.720 5.040 4.320 0.001 0.000 0.250 326 K C -0.911 175.619 176.600 -0.115 0.000 0.955 326 K CA -0.533 55.614 56.287 -0.234 0.000 0.855 326 K CB 1.911 34.131 32.500 -0.467 0.000 1.101 326 K HN 0.153 nan 8.250 nan 0.000 0.434 327 c N 0.242 118.797 118.600 -0.075 0.000 3.044 327 c HA 0.243 4.814 4.570 0.001 0.000 0.315 327 c C -0.629 173.450 174.090 -0.020 0.000 1.320 327 c CA -0.521 55.781 56.329 -0.044 0.000 1.582 327 c CB 0.957 43.442 42.510 -0.041 0.000 2.039 327 c HN 0.967 nan 8.230 nan 0.000 0.466 328 D N 1.017 121.407 120.400 -0.016 0.000 2.692 328 D HA -0.134 4.506 4.640 0.001 0.000 0.233 328 D C -0.116 176.190 176.300 0.011 0.000 1.172 328 D CA 0.604 54.601 54.000 -0.006 0.000 0.636 328 D CB -0.860 39.937 40.800 -0.005 0.000 1.028 328 D HN 0.324 nan 8.370 nan 0.000 0.419 329 V N -0.240 119.685 119.914 0.018 0.000 2.686 329 V HA 0.511 4.631 4.120 0.001 0.000 0.295 329 V C 0.975 177.084 176.094 0.025 0.000 1.055 329 V CA 0.820 63.153 62.300 0.055 0.000 1.050 329 V CB 1.500 33.382 31.823 0.099 0.000 0.984 329 V HN 0.481 nan 8.190 nan 0.000 0.482 330 K N 1.952 122.352 120.400 -0.000 0.000 2.532 330 K HA 0.963 5.283 4.320 0.001 0.000 0.265 330 K C -0.785 175.693 176.600 -0.203 0.000 0.948 330 K CA -0.215 56.016 56.287 -0.094 0.000 0.842 330 K CB 2.180 34.633 32.500 -0.080 0.000 1.392 330 K HN 1.698 nan 8.250 nan 0.000 0.436 331 A N 0.496 123.028 122.820 -0.481 0.000 2.604 331 A HA 0.909 5.229 4.320 0.001 0.000 0.295 331 A C -0.378 176.795 177.584 -0.685 0.000 1.067 331 A CA 0.066 51.762 52.037 -0.568 0.000 0.683 331 A CB 1.244 19.892 19.000 -0.586 0.000 1.281 331 A HN 1.862 nan 8.150 nan 0.000 0.407 332 T N -1.039 113.292 114.554 -0.372 0.000 2.903 332 T HA 0.755 5.105 4.350 0.001 0.000 0.299 332 T C -1.143 173.505 174.700 -0.087 0.000 1.093 332 T CA -0.638 61.330 62.100 -0.219 0.000 1.002 332 T CB 1.476 70.267 68.868 -0.128 0.000 1.127 332 T HN 1.903 nan 8.240 nan 0.000 0.488 333 L N 0.728 121.979 121.223 0.047 0.000 2.472 333 L HA 0.803 5.143 4.340 0.001 0.000 0.260 333 L C -1.205 175.779 176.870 0.190 0.000 0.963 333 L CA -0.072 54.856 54.840 0.147 0.000 0.829 333 L CB 2.457 44.670 42.059 0.256 0.000 1.348 333 L HN 0.982 nan 8.230 nan 0.000 0.408 334 T N 5.610 120.256 114.554 0.154 0.000 2.881 334 T HA 0.689 5.039 4.350 0.001 0.000 0.290 334 T C -0.696 174.103 174.700 0.166 0.000 1.000 334 T CA -0.338 61.834 62.100 0.120 0.000 0.978 334 T CB 1.286 70.190 68.868 0.061 0.000 0.997 334 T HN 0.579 nan 8.240 nan 0.000 0.443 335 M N 4.022 123.728 119.600 0.177 0.000 2.259 335 M HA 0.377 4.858 4.480 0.001 0.000 0.304 335 M C -2.688 173.668 176.300 0.093 0.000 1.019 335 M CA -2.203 53.196 55.300 0.165 0.000 0.922 335 M CB 2.375 35.113 32.600 0.230 0.000 1.600 335 M HN 0.197 nan 8.290 nan 0.000 0.433 336 P HA 0.290 nan 4.420 nan 0.000 0.269 336 P C -1.200 175.952 177.300 -0.246 0.000 1.209 336 P CA -0.102 62.972 63.100 -0.042 0.000 0.776 336 P CB 0.741 32.356 31.700 -0.142 0.000 0.876 337 A N 2.396 124.963 122.820 -0.422 0.000 2.556 337 A HA 0.787 5.107 4.320 0.001 0.000 0.294 337 A C -1.797 175.427 177.584 -0.600 0.000 1.091 337 A CA -0.446 51.350 52.037 -0.401 0.000 0.704 337 A CB 1.082 20.039 19.000 -0.072 0.000 1.300 337 A HN 0.428 nan 8.150 nan 0.000 0.406 338 Y N 0.614 120.997 120.300 0.139 0.000 2.512 338 Y HA 0.509 5.060 4.550 0.001 0.000 0.348 338 Y C 0.163 176.133 175.900 0.118 0.000 0.990 338 Y CA -1.260 56.927 58.100 0.146 0.000 1.033 338 Y CB 1.271 39.815 38.460 0.140 0.000 1.259 338 Y HN 0.432 nan 8.280 nan 0.000 0.461 339 I N 1.974 122.695 120.570 0.252 0.000 2.587 339 I HA -0.048 4.122 4.170 0.001 0.000 0.284 339 I C 0.175 176.425 176.117 0.222 0.000 1.134 339 I CA -0.138 61.269 61.300 0.180 0.000 1.410 339 I CB -0.330 37.758 38.000 0.145 0.000 1.392 339 I HN 0.659 nan 8.210 nan 0.000 0.545 340 D N 10.168 130.668 120.400 0.167 0.000 2.339 340 D HA 0.175 4.816 4.640 0.001 0.000 0.256 340 D C -1.276 175.110 176.300 0.144 0.000 1.214 340 D CA -1.396 52.691 54.000 0.145 0.000 0.877 340 D CB 1.280 42.134 40.800 0.090 0.000 1.111 340 D HN 0.265 nan 8.370 nan 0.000 0.478 341 P HA -0.255 nan 4.420 nan 0.000 0.216 341 P C 1.061 178.387 177.300 0.042 0.000 1.157 341 P CA 1.302 64.504 63.100 0.170 0.000 0.880 341 P CB 0.278 32.107 31.700 0.215 0.000 0.791 342 E N -0.781 119.340 120.200 -0.132 0.000 2.107 342 E HA -0.137 4.213 4.350 0.001 0.000 0.191 342 E C 1.694 178.106 176.600 -0.313 0.000 0.982 342 E CA 0.812 56.864 56.400 -0.580 0.000 0.809 342 E CB -0.209 28.995 29.700 -0.828 0.000 0.756 342 E HN 0.070 nan 8.360 nan 0.000 0.459 343 N N -0.357 118.265 118.700 -0.130 0.000 2.416 343 N HA -0.002 4.739 4.740 0.001 0.000 0.177 343 N C -0.513 174.995 175.510 -0.003 0.000 1.036 343 N CA 0.425 53.435 53.050 -0.066 0.000 0.901 343 N CB 1.011 39.479 38.487 -0.032 0.000 0.976 343 N HN -0.043 nan 8.380 nan 0.000 0.444 344 V N 1.775 121.722 119.914 0.055 0.000 2.235 344 V HA 0.228 4.348 4.120 0.001 0.000 0.266 344 V C 0.898 177.137 176.094 0.241 0.000 1.055 344 V CA -0.466 61.914 62.300 0.132 0.000 0.844 344 V CB 1.126 33.035 31.823 0.142 0.000 1.097 344 V HN 0.040 nan 8.190 nan 0.000 0.453 345 K N 1.622 122.117 120.400 0.158 0.000 2.167 345 K HA 0.120 4.441 4.320 0.001 0.000 0.203 345 K C 0.489 177.238 176.600 0.247 0.000 1.052 345 K CA 0.756 57.139 56.287 0.160 0.000 0.956 345 K CB 0.380 32.938 32.500 0.097 0.000 0.735 345 K HN 0.467 nan 8.250 nan 0.000 0.451 346 K N 0.483 121.044 120.400 0.268 0.000 2.295 346 K HA 0.241 4.562 4.320 0.001 0.000 0.239 346 K C -0.624 176.135 176.600 0.265 0.000 0.991 346 K CA -0.592 55.865 56.287 0.284 0.000 0.845 346 K CB 1.825 34.418 32.500 0.155 0.000 1.197 346 K HN -0.253 nan 8.250 nan 0.000 0.441 347 T N 1.183 115.868 114.554 0.219 0.000 2.867 347 T HA 0.379 4.729 4.350 0.001 0.000 0.297 347 T C 0.133 174.829 174.700 -0.007 0.000 0.989 347 T CA 0.307 62.420 62.100 0.022 0.000 1.159 347 T CB 0.443 69.348 68.868 0.062 0.000 0.928 347 T HN 0.778 nan 8.240 nan 0.000 0.538 348 G N 3.081 111.839 108.800 -0.071 0.000 2.315 348 G HA2 0.234 4.195 3.960 0.001 0.000 0.294 348 G HA3 0.234 4.195 3.960 0.001 0.000 0.294 348 G C -1.540 173.313 174.900 -0.077 0.000 1.300 348 G CA -1.103 43.965 45.100 -0.053 0.000 0.843 348 G HN 0.496 nan 8.290 nan 0.000 0.527 349 N N -0.218 118.448 118.700 -0.057 0.000 2.475 349 N HA 0.430 5.171 4.740 0.001 0.000 0.267 349 N C -0.311 175.167 175.510 -0.052 0.000 1.169 349 N CA 0.117 53.131 53.050 -0.060 0.000 0.947 349 N CB 1.602 40.062 38.487 -0.045 0.000 1.061 349 N HN 0.420 nan 8.380 nan 0.000 0.466 350 V N 1.736 121.613 119.914 -0.062 0.000 2.588 350 V HA 0.324 4.444 4.120 0.001 0.000 0.304 350 V C 0.134 176.202 176.094 -0.043 0.000 1.042 350 V CA -0.764 61.508 62.300 -0.047 0.000 0.877 350 V CB 2.084 33.877 31.823 -0.049 0.000 0.996 350 V HN 0.528 nan 8.190 nan 0.000 0.425 351 T N 6.644 121.181 114.554 -0.029 0.000 2.753 351 T HA 0.597 4.947 4.350 0.001 0.000 0.297 351 T C -0.267 174.423 174.700 -0.017 0.000 0.981 351 T CA -0.135 61.950 62.100 -0.025 0.000 0.956 351 T CB 0.191 69.048 68.868 -0.017 0.000 0.936 351 T HN 0.360 nan 8.240 nan 0.000 0.463 352 L N 2.900 124.111 121.223 -0.019 0.000 2.309 352 L HA 0.842 5.183 4.340 0.001 0.000 0.282 352 L C 0.172 177.042 176.870 -0.001 0.000 1.036 352 L CA -0.958 53.877 54.840 -0.009 0.000 0.806 352 L CB 1.302 43.350 42.059 -0.018 0.000 1.220 352 L HN 0.622 nan 8.230 nan 0.000 0.429 353 A N 1.887 124.716 122.820 0.016 0.000 2.455 353 A HA 0.797 5.117 4.320 0.001 0.000 0.300 353 A C -0.655 176.962 177.584 0.054 0.000 1.040 353 A CA -0.415 51.638 52.037 0.028 0.000 0.697 353 A CB 2.203 21.218 19.000 0.025 0.000 1.265 353 A HN 0.600 nan 8.150 nan 0.000 0.407 354 T N -0.039 114.563 114.554 0.080 0.000 2.812 354 T HA 0.893 5.243 4.350 0.001 0.000 0.294 354 T C -0.205 174.600 174.700 0.175 0.000 1.159 354 T CA 0.254 62.440 62.100 0.144 0.000 1.008 354 T CB 1.829 70.824 68.868 0.212 0.000 1.289 354 T HN 2.328 nan 8.240 nan 0.000 0.514 355 G N 0.390 109.332 108.800 0.236 0.000 2.356 355 G HA2 0.529 4.490 3.960 0.001 0.000 0.294 355 G HA3 0.529 4.490 3.960 0.001 0.000 0.294 355 G C -2.177 172.819 174.900 0.160 0.000 1.423 355 G CA -0.658 44.567 45.100 0.208 0.000 0.806 355 G HN 0.814 nan 8.290 nan 0.000 0.527 356 I N 1.591 122.241 120.570 0.133 0.000 2.468 356 I HA 0.553 4.723 4.170 0.001 0.000 0.284 356 I C 0.993 177.143 176.117 0.055 0.000 1.038 356 I CA 0.474 61.819 61.300 0.075 0.000 1.083 356 I CB 1.383 39.418 38.000 0.058 0.000 1.223 356 I HN 1.509 nan 8.210 nan 0.000 0.443 357 G N 4.713 113.539 108.800 0.045 0.000 2.611 357 G HA2 -0.353 3.608 3.960 0.001 0.000 0.301 357 G HA3 -0.353 3.608 3.960 0.001 0.000 0.301 357 G C 0.842 175.765 174.900 0.038 0.000 1.233 357 G CA 0.567 45.688 45.100 0.034 0.000 0.993 357 G HN 0.718 nan 8.290 nan 0.000 0.553 358 S N -0.796 114.923 115.700 0.032 0.000 2.489 358 S HA 0.212 4.683 4.470 0.001 0.000 0.228 358 S C 1.109 175.733 174.600 0.039 0.000 0.995 358 S CA 1.601 59.820 58.200 0.031 0.000 0.934 358 S CB -0.062 63.152 63.200 0.024 0.000 0.771 358 S HN 1.053 nan 8.310 nan 0.000 0.522 359 T N 4.039 118.622 114.554 0.050 0.000 2.727 359 T HA 0.452 4.803 4.350 0.001 0.000 0.295 359 T C 0.237 174.986 174.700 0.081 0.000 0.915 359 T CA -0.255 61.883 62.100 0.062 0.000 1.066 359 T CB 0.615 69.527 68.868 0.074 0.000 0.891 359 T HN 0.553 nan 8.240 nan 0.000 0.516 360 T N 0.068 114.662 114.554 0.067 0.000 2.907 360 T HA 0.862 5.212 4.350 0.001 0.000 0.290 360 T C -0.709 174.025 174.700 0.056 0.000 1.066 360 T CA -1.158 60.986 62.100 0.073 0.000 1.012 360 T CB 2.058 70.959 68.868 0.055 0.000 1.184 360 T HN 0.655 nan 8.240 nan 0.000 0.522 361 A N 1.453 124.304 122.820 0.052 0.000 2.435 361 A HA 0.877 5.197 4.320 0.001 0.000 0.304 361 A C -0.786 176.806 177.584 0.014 0.000 1.064 361 A CA -1.105 50.944 52.037 0.020 0.000 0.727 361 A CB 1.142 20.141 19.000 -0.002 0.000 1.284 361 A HN 1.165 nan 8.150 nan 0.000 0.415 362 N N 0.562 119.262 118.700 -0.001 0.000 2.416 362 N HA 0.726 5.466 4.740 0.001 0.000 0.276 362 N C -1.128 174.370 175.510 -0.020 0.000 1.261 362 N CA -0.829 52.217 53.050 -0.006 0.000 0.790 362 N CB 2.001 40.487 38.487 -0.001 0.000 1.554 362 N HN 0.603 nan 8.380 nan 0.000 0.481 363 K N -0.067 120.317 120.400 -0.026 0.000 2.523 363 K HA 0.489 4.809 4.320 0.001 0.000 0.257 363 K C -1.665 174.911 176.600 -0.039 0.000 0.932 363 K CA -0.552 55.712 56.287 -0.037 0.000 0.812 363 K CB 2.203 34.673 32.500 -0.050 0.000 1.326 363 K HN 0.669 nan 8.250 nan 0.000 0.433 364 T N 2.604 117.132 114.554 -0.043 0.000 2.786 364 T HA 0.496 4.847 4.350 0.001 0.000 0.283 364 T C -1.000 173.663 174.700 -0.063 0.000 0.992 364 T CA -0.606 61.465 62.100 -0.047 0.000 0.954 364 T CB 0.973 69.818 68.868 -0.039 0.000 0.934 364 T HN 0.398 nan 8.240 nan 0.000 0.440 365 V N 2.094 121.962 119.914 -0.077 0.000 3.040 365 V HA 0.811 4.932 4.120 0.001 0.000 0.312 365 V C -0.807 175.215 176.094 -0.120 0.000 1.115 365 V CA -1.443 60.795 62.300 -0.104 0.000 0.998 365 V CB 1.830 33.579 31.823 -0.124 0.000 1.042 365 V HN 0.692 nan 8.190 nan 0.000 0.433 366 L N 2.901 124.035 121.223 -0.148 0.000 2.290 366 L HA 0.630 4.970 4.340 0.001 0.000 0.284 366 L C -0.234 176.488 176.870 -0.245 0.000 1.078 366 L CA 0.223 54.962 54.840 -0.168 0.000 0.815 366 L CB 1.220 43.185 42.059 -0.156 0.000 1.162 366 L HN 0.622 nan 8.230 nan 0.000 0.435 367 V N 5.149 124.910 119.914 -0.254 0.000 2.368 367 V HA 0.243 4.364 4.120 0.001 0.000 0.266 367 V C -0.250 175.585 176.094 -0.432 0.000 1.045 367 V CA -0.401 61.670 62.300 -0.381 0.000 0.899 367 V CB 0.859 32.430 31.823 -0.419 0.000 1.006 367 V HN 0.722 nan 8.190 nan 0.000 0.470 368 D N 4.009 124.154 120.400 -0.427 0.000 2.427 368 D HA 0.257 4.897 4.640 0.001 0.000 0.226 368 D C 0.084 176.305 176.300 -0.133 0.000 1.076 368 D CA -0.335 53.533 54.000 -0.220 0.000 0.849 368 D CB 1.151 41.904 40.800 -0.079 0.000 1.052 368 D HN 0.472 nan 8.370 nan 0.000 0.515 369 Y N 2.649 122.968 120.300 0.031 0.000 2.511 369 Y HA 0.083 4.633 4.550 0.001 0.000 0.279 369 Y C 1.373 177.356 175.900 0.140 0.000 1.157 369 Y CA -0.135 57.960 58.100 -0.008 0.000 1.300 369 Y CB -0.146 38.311 38.460 -0.005 0.000 1.052 369 Y HN 0.445 nan 8.280 nan 0.000 0.529 370 E N -0.516 119.842 120.200 0.264 0.000 3.582 370 E HA -0.240 4.110 4.350 0.001 0.000 0.231 370 E C -0.386 176.325 176.600 0.185 0.000 1.450 370 E CA 1.080 57.608 56.400 0.213 0.000 2.201 370 E CB -0.883 28.947 29.700 0.217 0.000 2.094 370 E HN 0.128 nan 8.360 nan 0.000 0.494 371 K N -0.059 120.422 120.400 0.136 0.000 2.259 371 K HA 0.571 4.891 4.320 0.001 0.000 0.252 371 K C -0.491 176.136 176.600 0.046 0.000 0.936 371 K CA -0.307 55.979 56.287 -0.001 0.000 0.810 371 K CB 0.490 32.927 32.500 -0.105 0.000 1.143 371 K HN 0.607 nan 8.250 nan 0.000 0.427 372 Y N -0.114 120.222 120.300 0.060 0.000 2.607 372 Y HA 0.480 5.031 4.550 0.001 0.000 0.348 372 Y C 0.760 176.622 175.900 -0.062 0.000 1.261 372 Y CA -0.314 57.703 58.100 -0.138 0.000 1.480 372 Y CB 0.093 38.517 38.460 -0.059 0.000 1.358 372 Y HN 0.932 nan 8.280 nan 0.000 0.630 373 G N 1.913 110.769 108.800 0.093 0.000 2.420 373 G HA2 0.479 4.440 3.960 0.001 0.000 0.284 373 G HA3 0.479 4.440 3.960 0.001 0.000 0.284 373 G C -1.389 173.715 174.900 0.340 0.000 1.177 373 G CA -0.984 44.337 45.100 0.369 0.000 0.841 373 G HN 0.789 nan 8.290 nan 0.000 0.527 374 K N 0.323 120.910 120.400 0.311 0.000 2.527 374 K HA 0.580 4.900 4.320 0.001 0.000 0.260 374 K C -2.303 174.486 176.600 0.316 0.000 0.937 374 K CA -0.841 55.615 56.287 0.282 0.000 0.826 374 K CB 2.121 34.787 32.500 0.277 0.000 1.359 374 K HN 0.358 nan 8.250 nan 0.000 0.434 375 F N 5.027 125.031 119.950 0.090 0.000 2.839 375 F HA 0.264 4.792 4.527 0.001 0.000 0.344 375 F C -0.600 175.318 175.800 0.196 0.000 1.242 375 F CA -0.134 57.931 58.000 0.108 0.000 1.091 375 F CB 0.254 39.320 39.000 0.111 0.000 1.374 375 F HN 0.827 nan 8.300 nan 0.000 0.553 376 Y N 1.711 121.794 120.300 -0.362 0.000 2.790 376 Y HA -0.504 4.046 4.550 0.001 0.000 0.466 376 Y C 1.801 177.640 175.900 -0.102 0.000 1.130 376 Y CA 1.909 59.849 58.100 -0.266 0.000 2.703 376 Y CB -0.817 37.415 38.460 -0.380 0.000 1.159 376 Y HN 0.683 nan 8.280 nan 0.000 0.625 377 N N 1.773 120.537 118.700 0.106 0.000 2.370 377 N HA 0.068 4.808 4.740 0.001 0.000 0.198 377 N C -0.728 174.801 175.510 0.032 0.000 1.156 377 N CA 0.504 53.585 53.050 0.053 0.000 0.839 377 N CB -0.298 38.215 38.487 0.045 0.000 0.989 377 N HN 0.505 nan 8.380 nan 0.000 0.468 378 L N 1.715 122.974 121.223 0.060 0.000 2.297 378 L HA 0.323 4.664 4.340 0.001 0.000 0.277 378 L C 0.002 176.916 176.870 0.075 0.000 1.040 378 L CA -0.633 54.235 54.840 0.046 0.000 0.867 378 L CB 0.902 42.998 42.059 0.061 0.000 1.244 378 L HN 0.080 nan 8.230 nan 0.000 0.433 379 S N 4.037 119.738 115.700 0.003 0.000 2.593 379 S HA 0.873 5.343 4.470 0.001 0.000 0.297 379 S C -0.504 174.044 174.600 -0.085 0.000 1.112 379 S CA -0.764 57.416 58.200 -0.033 0.000 1.043 379 S CB 2.865 65.937 63.200 -0.213 0.000 1.054 379 S HN 0.586 nan 8.310 nan 0.000 0.516 380 I N 0.392 120.912 120.570 -0.084 0.000 2.739 380 I HA 0.514 4.685 4.170 0.001 0.000 0.288 380 I C -2.045 173.854 176.117 -0.364 0.000 1.582 380 I CA -0.333 60.899 61.300 -0.112 0.000 1.035 380 I CB 1.814 39.810 38.000 -0.008 0.000 1.432 380 I HN 1.011 nan 8.210 nan 0.000 0.444 381 K N 4.921 125.039 120.400 -0.470 0.000 2.562 381 K HA 0.775 5.096 4.320 0.001 0.000 0.267 381 K C -1.741 174.478 176.600 -0.635 0.000 0.938 381 K CA -0.473 55.119 56.287 -1.158 0.000 0.840 381 K CB 2.379 34.238 32.500 -1.068 0.000 1.390 381 K HN 0.797 nan 8.250 nan 0.000 0.428 382 G N 0.726 109.074 108.800 -0.754 0.000 2.660 382 G HA2 0.685 4.646 3.960 0.001 0.000 0.294 382 G HA3 0.685 4.646 3.960 0.001 0.000 0.294 382 G C -1.280 173.411 174.900 -0.349 0.000 1.369 382 G CA -0.642 44.277 45.100 -0.302 0.000 0.912 382 G HN 0.654 nan 8.290 nan 0.000 0.479 383 T N -1.738 112.624 114.554 -0.320 0.000 2.894 383 T HA 0.721 5.072 4.350 0.001 0.000 0.309 383 T C -0.669 173.976 174.700 -0.090 0.000 1.208 383 T CA -0.690 61.221 62.100 -0.315 0.000 1.016 383 T CB 1.640 70.187 68.868 -0.535 0.000 1.192 383 T HN 0.469 nan 8.240 nan 0.000 0.491 384 I N 1.936 122.479 120.570 -0.045 0.000 2.525 384 I HA 0.621 4.791 4.170 0.001 0.000 0.301 384 I C -0.356 175.791 176.117 0.050 0.000 0.992 384 I CA -0.628 60.699 61.300 0.044 0.000 1.162 384 I CB 1.786 39.813 38.000 0.045 0.000 1.332 384 I HN 1.000 nan 8.210 nan 0.000 0.458 385 D N 2.122 122.573 120.400 0.085 0.000 2.732 385 D HA 0.285 4.926 4.640 0.001 0.000 0.292 385 D C -0.418 175.933 176.300 0.085 0.000 1.135 385 D CA -0.654 53.392 54.000 0.078 0.000 1.071 385 D CB 0.705 41.551 40.800 0.077 0.000 1.457 385 D HN 0.369 nan 8.370 nan 0.000 0.547 386 Q N -0.632 119.207 119.800 0.064 0.000 2.408 386 Q HA -0.163 4.177 4.340 0.001 0.000 0.290 386 Q C -0.722 175.313 176.000 0.059 0.000 1.221 386 Q CA 0.358 56.189 55.803 0.047 0.000 0.895 386 Q CB -1.416 27.340 28.738 0.030 0.000 1.241 386 Q HN 0.523 nan 8.270 nan 0.000 0.494 387 I N 1.214 121.836 120.570 0.087 0.000 2.680 387 I HA -0.037 4.134 4.170 0.001 0.000 0.286 387 I C 0.605 176.739 176.117 0.028 0.000 1.144 387 I CA 0.450 61.809 61.300 0.098 0.000 1.370 387 I CB -0.023 38.061 38.000 0.141 0.000 1.420 387 I HN 0.230 nan 8.210 nan 0.000 0.540 388 D N 7.811 128.220 120.400 0.014 0.000 2.396 388 D HA 0.127 4.768 4.640 0.001 0.000 0.225 388 D C 0.619 176.902 176.300 -0.029 0.000 1.121 388 D CA -0.409 53.579 54.000 -0.020 0.000 0.853 388 D CB 1.040 41.823 40.800 -0.028 0.000 1.043 388 D HN 0.448 nan 8.370 nan 0.000 0.500 389 K N 1.758 122.123 120.400 -0.058 0.000 2.444 389 K HA 0.047 4.368 4.320 0.001 0.000 0.193 389 K C 1.396 177.970 176.600 -0.044 0.000 1.024 389 K CA 0.195 56.444 56.287 -0.064 0.000 1.077 389 K CB 0.514 32.938 32.500 -0.127 0.000 0.833 389 K HN 0.276 nan 8.250 nan 0.000 0.517 390 T N 1.582 116.114 114.554 -0.037 0.000 2.809 390 T HA -0.024 4.326 4.350 0.001 0.000 0.260 390 T C 1.409 176.104 174.700 -0.009 0.000 1.039 390 T CA 0.945 63.031 62.100 -0.024 0.000 1.141 390 T CB -0.036 68.818 68.868 -0.023 0.000 0.869 390 T HN 0.211 nan 8.240 nan 0.000 0.437 391 N N 1.396 120.090 118.700 -0.010 0.000 2.336 391 N HA 0.054 4.795 4.740 0.001 0.000 0.189 391 N C -0.211 175.308 175.510 0.014 0.000 1.113 391 N CA 0.088 53.139 53.050 0.001 0.000 0.858 391 N CB -0.049 38.427 38.487 -0.019 0.000 0.970 391 N HN 0.248 nan 8.380 nan 0.000 0.471 392 N N 1.012 119.720 118.700 0.013 0.000 2.738 392 N HA -0.125 4.615 4.740 0.001 0.000 0.249 392 N C -0.646 174.862 175.510 -0.003 0.000 1.047 392 N CA 1.102 54.179 53.050 0.045 0.000 0.707 392 N CB -1.641 36.905 38.487 0.099 0.000 0.937 392 N HN 0.386 nan 8.380 nan 0.000 0.545 393 T N -2.198 112.312 114.554 -0.074 0.000 2.926 393 T HA 0.819 5.169 4.350 0.001 0.000 0.289 393 T C -0.304 174.408 174.700 0.020 0.000 1.054 393 T CA -0.887 61.086 62.100 -0.212 0.000 1.015 393 T CB 2.526 71.202 68.868 -0.319 0.000 1.167 393 T HN 0.285 nan 8.240 nan 0.000 0.526 394 Y N -1.530 118.709 120.300 -0.102 0.000 2.609 394 Y HA 0.813 5.364 4.550 0.001 0.000 0.336 394 Y C -0.963 174.923 175.900 -0.024 0.000 1.129 394 Y CA -1.516 56.565 58.100 -0.032 0.000 1.040 394 Y CB 1.598 40.065 38.460 0.011 0.000 1.310 394 Y HN 0.939 nan 8.280 nan 0.000 0.460 395 R N 2.170 122.706 120.500 0.060 0.000 2.686 395 R HA 0.515 4.855 4.340 0.001 0.000 0.286 395 R C -1.709 174.688 176.300 0.162 0.000 0.969 395 R CA -0.771 55.324 56.100 -0.009 0.000 0.898 395 R CB 2.122 32.411 30.300 -0.018 0.000 1.183 395 R HN 0.975 nan 8.270 nan 0.000 0.456 396 Q N 2.464 122.350 119.800 0.144 0.000 2.292 396 Q HA 0.320 4.661 4.340 0.001 0.000 0.270 396 Q C -1.566 174.506 176.000 0.120 0.000 1.024 396 Q CA -0.605 55.304 55.803 0.177 0.000 0.768 396 Q CB 2.316 31.225 28.738 0.285 0.000 1.250 396 Q HN 0.605 nan 8.270 nan 0.000 0.447 397 T N 5.222 119.831 114.554 0.092 0.000 2.749 397 T HA 0.518 4.868 4.350 0.001 0.000 0.287 397 T C -0.290 174.474 174.700 0.105 0.000 0.970 397 T CA -0.249 61.914 62.100 0.106 0.000 0.980 397 T CB 0.253 69.179 68.868 0.097 0.000 0.924 397 T HN 0.477 nan 8.240 nan 0.000 0.456 398 I N 3.477 124.143 120.570 0.160 0.000 2.406 398 I HA 0.327 4.497 4.170 0.001 0.000 0.290 398 I C -0.904 175.392 176.117 0.299 0.000 0.999 398 I CA -1.132 60.268 61.300 0.167 0.000 1.124 398 I CB 1.366 39.479 38.000 0.188 0.000 1.289 398 I HN 0.487 nan 8.210 nan 0.000 0.441 399 Y N 5.756 126.143 120.300 0.145 0.000 2.452 399 Y HA 0.335 4.885 4.550 0.001 0.000 0.348 399 Y C 0.270 176.168 175.900 -0.004 0.000 0.985 399 Y CA -1.007 57.109 58.100 0.026 0.000 1.214 399 Y CB 0.769 39.187 38.460 -0.070 0.000 1.136 399 Y HN 0.159 nan 8.280 nan 0.000 0.523 400 V N 4.104 124.134 119.914 0.194 0.000 2.465 400 V HA 0.152 4.272 4.120 0.001 0.000 0.279 400 V C 0.648 176.739 176.094 -0.006 0.000 1.045 400 V CA -0.921 61.437 62.300 0.096 0.000 0.938 400 V CB 1.095 33.013 31.823 0.159 0.000 0.986 400 V HN 0.899 nan 8.190 nan 0.000 0.467 401 N N 4.463 123.111 118.700 -0.088 0.000 2.727 401 N HA -0.133 4.608 4.740 0.001 0.000 0.249 401 N C -1.167 174.205 175.510 -0.231 0.000 1.048 401 N CA 0.926 53.889 53.050 -0.145 0.000 0.714 401 N CB -0.303 38.125 38.487 -0.097 0.000 0.959 401 N HN 0.529 nan 8.380 nan 0.000 0.544 402 P HA -0.166 nan 4.420 nan 0.000 0.221 402 P C 1.072 178.074 177.300 -0.498 0.000 1.145 402 P CA 1.654 64.484 63.100 -0.450 0.000 0.795 402 P CB -0.253 31.110 31.700 -0.560 0.000 0.775 403 S N -1.287 114.074 115.700 -0.565 0.000 2.607 403 S HA 0.199 4.669 4.470 0.001 0.000 0.224 403 S C 1.627 176.167 174.600 -0.101 0.000 0.969 403 S CA 0.475 58.532 58.200 -0.239 0.000 0.927 403 S CB -1.597 61.556 63.200 -0.078 0.000 0.772 403 S HN 0.312 nan 8.310 nan 0.000 0.533 404 G N 0.749 109.470 108.800 -0.130 0.000 2.203 404 G HA2 -0.266 3.694 3.960 0.001 0.000 0.263 404 G HA3 -0.266 3.694 3.960 0.001 0.000 0.263 404 G C -0.295 174.574 174.900 -0.051 0.000 1.012 404 G CA 0.316 45.364 45.100 -0.086 0.000 0.749 404 G HN 0.613 nan 8.290 nan 0.000 0.512 405 D N 0.015 120.387 120.400 -0.047 0.000 2.371 405 D HA 0.349 4.989 4.640 0.001 0.000 0.242 405 D C 0.721 177.012 176.300 -0.016 0.000 1.218 405 D CA -0.150 53.838 54.000 -0.020 0.000 0.945 405 D CB 0.330 41.124 40.800 -0.011 0.000 1.137 405 D HN 0.114 nan 8.370 nan 0.000 0.464 406 N N 0.087 118.787 118.700 0.001 0.000 2.430 406 N HA 0.242 4.982 4.740 0.001 0.000 0.265 406 N C -1.178 174.341 175.510 0.016 0.000 1.100 406 N CA -0.191 52.866 53.050 0.011 0.000 0.961 406 N CB 1.107 39.607 38.487 0.021 0.000 1.075 406 N HN 0.029 nan 8.380 nan 0.000 0.478 407 V N 3.592 123.511 119.914 0.009 0.000 2.495 407 V HA 0.493 4.613 4.120 0.001 0.000 0.298 407 V C 0.432 176.565 176.094 0.065 0.000 1.031 407 V CA -0.832 61.480 62.300 0.019 0.000 0.871 407 V CB 1.679 33.478 31.823 -0.041 0.000 0.988 407 V HN 0.421 nan 8.190 nan 0.000 0.432 408 I N 3.210 123.866 120.570 0.143 0.000 2.331 408 I HA 0.557 4.728 4.170 0.001 0.000 0.292 408 I C 0.958 177.270 176.117 0.324 0.000 0.998 408 I CA -0.655 60.770 61.300 0.209 0.000 1.267 408 I CB 1.438 39.566 38.000 0.214 0.000 1.386 408 I HN 0.915 nan 8.210 nan 0.000 0.476 409 A N 6.190 129.168 122.820 0.265 0.000 2.362 409 A HA -0.123 4.198 4.320 0.001 0.000 0.290 409 A C -2.303 175.453 177.584 0.287 0.000 1.441 409 A CA -0.422 51.792 52.037 0.296 0.000 0.743 409 A CB -1.856 17.386 19.000 0.404 0.000 1.125 409 A HN 0.521 nan 8.150 nan 0.000 0.378 410 P HA 0.481 nan 4.420 nan 0.000 0.275 410 P C -0.336 177.139 177.300 0.292 0.000 1.227 410 P CA -0.020 63.144 63.100 0.106 0.000 0.781 410 P CB 1.531 33.139 31.700 -0.153 0.000 0.906 411 V N 3.871 123.965 119.914 0.300 0.000 2.760 411 V HA 0.352 4.473 4.120 0.001 0.000 0.309 411 V C -0.164 176.158 176.094 0.381 0.000 1.077 411 V CA -0.769 61.745 62.300 0.358 0.000 0.910 411 V CB 2.072 34.069 31.823 0.290 0.000 1.008 411 V HN 0.441 nan 8.190 nan 0.000 0.424 412 L N 4.690 126.123 121.223 0.350 0.000 2.322 412 L HA 0.906 5.247 4.340 0.001 0.000 0.281 412 L C 0.209 177.168 176.870 0.148 0.000 1.014 412 L CA 0.377 55.380 54.840 0.270 0.000 0.815 412 L CB 2.134 44.382 42.059 0.315 0.000 1.247 412 L HN 0.909 nan 8.230 nan 0.000 0.421 413 T N 1.134 115.739 114.554 0.084 0.000 2.912 413 T HA 0.861 5.212 4.350 0.001 0.000 0.288 413 T C -0.115 174.324 174.700 -0.434 0.000 1.030 413 T CA -0.431 61.569 62.100 -0.165 0.000 1.020 413 T CB 1.671 70.527 68.868 -0.021 0.000 1.056 413 T HN 0.877 nan 8.240 nan 0.000 0.480 414 G N 2.021 110.194 108.800 -1.044 0.000 2.544 414 G HA2 0.611 4.571 3.960 0.001 0.000 0.313 414 G HA3 0.611 4.571 3.960 0.001 0.000 0.313 414 G C -0.958 173.708 174.900 -0.390 0.000 1.316 414 G CA -0.722 43.824 45.100 -0.922 0.000 0.944 414 G HN 0.750 nan 8.290 nan 0.000 0.489 415 N N 0.730 119.352 118.700 -0.130 0.000 2.629 415 N HA 0.482 5.222 4.740 0.001 0.000 0.279 415 N C -0.477 175.034 175.510 0.002 0.000 1.344 415 N CA -0.680 52.346 53.050 -0.039 0.000 0.789 415 N CB 1.909 40.377 38.487 -0.032 0.000 1.508 415 N HN 0.260 nan 8.380 nan 0.000 0.516 416 L N 0.635 121.863 121.223 0.008 0.000 2.421 416 L HA 0.364 4.704 4.340 0.001 0.000 0.263 416 L C 0.852 177.710 176.870 -0.019 0.000 1.122 416 L CA -0.564 54.274 54.840 -0.003 0.000 0.804 416 L CB 0.572 42.634 42.059 0.004 0.000 1.150 416 L HN 0.368 nan 8.230 nan 0.000 0.457 417 K N 2.439 122.818 120.400 -0.034 0.000 2.258 417 K HA 0.317 4.637 4.320 0.001 0.000 0.284 417 K C -2.400 174.177 176.600 -0.038 0.000 1.051 417 K CA -1.529 54.731 56.287 -0.046 0.000 0.923 417 K CB 1.102 33.562 32.500 -0.066 0.000 1.046 417 K HN 0.164 nan 8.250 nan 0.000 0.474 418 P HA -0.003 nan 4.420 nan 0.000 0.268 418 P C -0.970 176.312 177.300 -0.029 0.000 1.208 418 P CA 0.161 63.245 63.100 -0.027 0.000 0.777 418 P CB 0.361 32.045 31.700 -0.026 0.000 0.875 419 N N -0.750 117.937 118.700 -0.022 0.000 2.725 419 N HA -0.138 4.603 4.740 0.001 0.000 0.249 419 N C 0.406 175.902 175.510 -0.025 0.000 1.103 419 N CA 1.659 54.696 53.050 -0.021 0.000 0.707 419 N CB -2.022 36.452 38.487 -0.023 0.000 1.043 419 N HN 0.587 nan 8.380 nan 0.000 0.553 420 T N -5.114 109.424 114.554 -0.025 0.000 3.044 420 T HA 0.110 4.461 4.350 0.001 0.000 0.260 420 T C 0.202 174.891 174.700 -0.018 0.000 1.019 420 T CA 0.116 62.199 62.100 -0.028 0.000 0.921 420 T CB 0.596 69.440 68.868 -0.040 0.000 1.053 420 T HN 0.057 nan 8.240 nan 0.000 0.533 421 D N 1.795 122.187 120.400 -0.012 0.000 2.689 421 D HA -0.137 4.504 4.640 0.001 0.000 0.237 421 D C 0.020 176.317 176.300 -0.005 0.000 1.148 421 D CA 0.706 54.703 54.000 -0.005 0.000 0.656 421 D CB -1.627 39.172 40.800 -0.001 0.000 1.050 421 D HN 0.559 nan 8.370 nan 0.000 0.426 422 S N 0.342 116.036 115.700 -0.011 0.000 2.558 422 S HA 0.051 4.521 4.470 0.001 0.000 0.288 422 S C 1.489 176.085 174.600 -0.007 0.000 1.318 422 S CA 0.208 58.397 58.200 -0.019 0.000 1.056 422 S CB 0.590 63.773 63.200 -0.028 0.000 0.853 422 S HN 0.395 nan 8.310 nan 0.000 0.505 423 N N 3.050 121.744 118.700 -0.010 0.000 2.254 423 N HA 0.159 4.900 4.740 0.001 0.000 0.190 423 N C 0.284 175.807 175.510 0.021 0.000 1.107 423 N CA 0.286 53.342 53.050 0.010 0.000 0.869 423 N CB -0.619 37.880 38.487 0.021 0.000 0.983 423 N HN 0.570 nan 8.380 nan 0.000 0.487 424 A N 0.962 123.772 122.820 -0.016 0.000 2.587 424 A HA 0.270 4.590 4.320 0.001 0.000 0.233 424 A C -0.143 177.507 177.584 0.110 0.000 1.049 424 A CA 0.151 52.212 52.037 0.040 0.000 0.754 424 A CB -0.101 18.881 19.000 -0.031 0.000 0.977 424 A HN 0.413 nan 8.150 nan 0.000 0.509 425 L N 3.360 124.694 121.223 0.185 0.000 2.377 425 L HA 0.407 4.747 4.340 0.001 0.000 0.270 425 L C -0.864 176.103 176.870 0.161 0.000 0.991 425 L CA -0.040 54.880 54.840 0.133 0.000 0.851 425 L CB 1.076 43.202 42.059 0.111 0.000 1.218 425 L HN 0.622 nan 8.230 nan 0.000 0.420 426 I N 3.722 124.379 120.570 0.146 0.000 2.405 426 I HA 0.301 4.471 4.170 0.001 0.000 0.280 426 I C -0.876 175.294 176.117 0.089 0.000 1.027 426 I CA -0.243 61.181 61.300 0.206 0.000 1.161 426 I CB 1.119 39.309 38.000 0.318 0.000 1.300 426 I HN 0.597 nan 8.210 nan 0.000 0.463 427 D N 2.685 122.965 120.400 -0.200 0.000 2.779 427 D HA 0.097 4.737 4.640 0.001 0.000 0.331 427 D C 0.413 175.973 176.300 -1.233 0.000 1.331 427 D CA -0.607 53.019 54.000 -0.623 0.000 0.866 427 D CB 0.736 41.371 40.800 -0.274 0.000 1.409 427 D HN 0.039 nan 8.370 nan 0.000 0.486 428 Q N -1.089 118.043 119.800 -1.112 0.000 2.096 428 Q HA -0.088 4.252 4.340 0.001 0.000 0.204 428 Q C 2.213 177.984 176.000 -0.382 0.000 0.982 428 Q CA 3.399 58.745 55.803 -0.763 0.000 0.850 428 Q CB -0.760 27.808 28.738 -0.283 0.000 0.901 428 Q HN 0.651 nan 8.270 nan 0.000 0.422 429 Q N -0.718 118.907 119.800 -0.292 0.000 2.408 429 Q HA 0.150 4.491 4.340 0.001 0.000 0.205 429 Q C 1.192 177.061 176.000 -0.219 0.000 0.919 429 Q CA 1.048 56.732 55.803 -0.198 0.000 0.932 429 Q CB -0.377 28.264 28.738 -0.162 0.000 1.058 429 Q HN 0.689 nan 8.270 nan 0.000 0.517 430 N N -0.673 117.893 118.700 -0.225 0.000 2.254 430 N HA 0.100 4.841 4.740 0.001 0.000 0.190 430 N C -0.470 175.062 175.510 0.036 0.000 1.107 430 N CA 0.550 53.508 53.050 -0.154 0.000 0.869 430 N CB 1.287 39.715 38.487 -0.099 0.000 0.983 430 N HN 0.253 nan 8.380 nan 0.000 0.487 431 T N -0.226 114.292 114.554 -0.059 0.000 2.840 431 T HA 0.359 4.709 4.350 0.001 0.000 0.287 431 T C -0.866 173.868 174.700 0.056 0.000 0.991 431 T CA -0.741 61.378 62.100 0.031 0.000 0.964 431 T CB 1.634 70.587 68.868 0.141 0.000 0.954 431 T HN -0.059 nan 8.240 nan 0.000 0.438 432 S N 4.184 119.889 115.700 0.009 0.000 2.498 432 S HA 0.728 5.199 4.470 0.001 0.000 0.317 432 S C -0.559 174.001 174.600 -0.068 0.000 1.090 432 S CA -0.751 57.446 58.200 -0.005 0.000 1.089 432 S CB 0.203 63.395 63.200 -0.013 0.000 0.997 432 S HN 0.594 nan 8.310 nan 0.000 0.470 433 I N 3.362 123.872 120.570 -0.099 0.000 2.412 433 I HA 0.469 4.639 4.170 0.001 0.000 0.296 433 I C -0.055 175.965 176.117 -0.162 0.000 0.987 433 I CA -0.770 60.420 61.300 -0.183 0.000 1.180 433 I CB 2.226 40.027 38.000 -0.332 0.000 1.340 433 I HN 0.446 nan 8.210 nan 0.000 0.455 434 K N 4.240 124.540 120.400 -0.167 0.000 2.318 434 K HA 0.728 5.049 4.320 0.001 0.000 0.249 434 K C -1.036 175.375 176.600 -0.316 0.000 0.942 434 K CA -0.780 55.349 56.287 -0.264 0.000 0.808 434 K CB 2.653 34.993 32.500 -0.267 0.000 1.189 434 K HN 0.474 nan 8.250 nan 0.000 0.428 435 V N 1.738 121.405 119.914 -0.410 0.000 2.709 435 V HA 0.723 4.844 4.120 0.001 0.000 0.308 435 V C -1.903 173.990 176.094 -0.335 0.000 1.062 435 V CA -0.557 61.591 62.300 -0.254 0.000 0.901 435 V CB 1.288 33.069 31.823 -0.070 0.000 1.003 435 V HN 0.852 nan 8.190 nan 0.000 0.425 436 Y N 3.421 123.809 120.300 0.146 0.000 2.393 436 Y HA 0.584 5.135 4.550 0.001 0.000 0.341 436 Y C 0.347 176.314 175.900 0.112 0.000 0.988 436 Y CA -0.679 57.479 58.100 0.096 0.000 1.078 436 Y CB 1.899 40.372 38.460 0.021 0.000 1.203 436 Y HN 0.693 nan 8.280 nan 0.000 0.453 437 K N 1.909 122.400 120.400 0.151 0.000 2.298 437 K HA 0.516 4.837 4.320 0.001 0.000 0.280 437 K C -1.242 175.244 176.600 -0.190 0.000 1.032 437 K CA -0.346 55.832 56.287 -0.182 0.000 0.958 437 K CB 0.612 33.029 32.500 -0.139 0.000 0.978 437 K HN 0.530 nan 8.250 nan 0.000 0.472 438 V N 3.332 123.044 119.914 -0.337 0.000 2.398 438 V HA 0.161 4.282 4.120 0.001 0.000 0.286 438 V C 1.076 177.033 176.094 -0.229 0.000 1.026 438 V CA 0.263 62.415 62.300 -0.246 0.000 0.868 438 V CB 0.873 32.532 31.823 -0.275 0.000 0.982 438 V HN 1.051 nan 8.190 nan 0.000 0.443 439 D N 3.282 123.586 120.400 -0.159 0.000 2.077 439 D HA -0.047 4.593 4.640 0.001 0.000 0.196 439 D C 0.845 177.072 176.300 -0.122 0.000 0.986 439 D CA 1.741 55.666 54.000 -0.125 0.000 0.829 439 D CB -0.274 40.473 40.800 -0.088 0.000 0.983 439 D HN 0.872 nan 8.370 nan 0.000 0.453 440 N N -1.268 117.361 118.700 -0.119 0.000 2.399 440 N HA 0.625 5.365 4.740 0.001 0.000 0.284 440 N C 1.134 176.565 175.510 -0.131 0.000 1.025 440 N CA 0.471 53.458 53.050 -0.105 0.000 0.885 440 N CB 1.485 39.928 38.487 -0.074 0.000 1.339 440 N HN 0.713 nan 8.380 nan 0.000 0.487 441 A N 0.917 123.656 122.820 -0.134 0.000 1.971 441 A HA -0.001 4.320 4.320 0.001 0.000 0.222 441 A C 2.606 180.116 177.584 -0.123 0.000 1.182 441 A CA 2.754 54.697 52.037 -0.156 0.000 0.649 441 A CB -0.898 18.038 19.000 -0.108 0.000 0.818 441 A HN 1.748 nan 8.150 nan 0.000 0.458 442 A N -0.292 122.482 122.820 -0.077 0.000 2.032 442 A HA -0.187 4.133 4.320 0.001 0.000 0.221 442 A C 1.493 179.044 177.584 -0.055 0.000 1.165 442 A CA 1.913 53.922 52.037 -0.047 0.000 0.645 442 A CB -0.527 18.454 19.000 -0.031 0.000 0.807 442 A HN 0.497 nan 8.150 nan 0.000 0.453 443 D N -0.448 119.900 120.400 -0.086 0.000 2.355 443 D HA 0.126 4.766 4.640 0.001 0.000 0.218 443 D C 0.397 176.630 176.300 -0.111 0.000 1.004 443 D CA 0.217 54.167 54.000 -0.084 0.000 0.880 443 D CB -0.134 40.607 40.800 -0.098 0.000 0.911 443 D HN 0.425 nan 8.370 nan 0.000 0.528 444 L N 0.808 121.929 121.223 -0.169 0.000 2.349 444 L HA 0.189 4.529 4.340 0.001 0.000 0.275 444 L C 0.699 177.533 176.870 -0.059 0.000 1.115 444 L CA -0.310 54.391 54.840 -0.231 0.000 0.820 444 L CB 1.010 42.747 42.059 -0.537 0.000 1.135 444 L HN -0.241 nan 8.230 nan 0.000 0.445 445 S N 1.424 117.139 115.700 0.026 0.000 2.564 445 S HA 0.043 4.514 4.470 0.001 0.000 0.278 445 S C 1.028 175.684 174.600 0.093 0.000 1.333 445 S CA -0.505 57.752 58.200 0.094 0.000 1.048 445 S CB 1.097 64.392 63.200 0.159 0.000 0.900 445 S HN 0.598 nan 8.310 nan 0.000 0.505 446 E N 1.552 121.829 120.200 0.127 0.000 2.208 446 E HA -0.112 4.239 4.350 0.001 0.000 0.193 446 E C 1.951 178.529 176.600 -0.037 0.000 0.988 446 E CA 1.106 57.618 56.400 0.188 0.000 0.828 446 E CB 0.011 29.901 29.700 0.317 0.000 0.763 446 E HN 0.732 nan 8.360 nan 0.000 0.478 447 S N -0.668 114.854 115.700 -0.297 0.000 2.461 447 S HA -0.140 4.331 4.470 0.001 0.000 0.228 447 S C 0.642 175.319 174.600 0.128 0.000 1.005 447 S CA 0.416 58.269 58.200 -0.577 0.000 0.942 447 S CB -0.246 62.773 63.200 -0.301 0.000 0.776 447 S HN 0.470 nan 8.310 nan 0.000 0.514 448 Y N -1.529 118.741 120.300 -0.051 0.000 4.943 448 Y HA -0.219 4.332 4.550 0.001 0.000 0.258 448 Y C 0.308 176.222 175.900 0.024 0.000 0.930 448 Y CA 0.253 58.298 58.100 -0.092 0.000 1.902 448 Y CB -2.355 35.930 38.460 -0.293 0.000 1.386 448 Y HN 0.512 nan 8.280 nan 0.000 0.558 449 F N 1.952 121.940 119.950 0.062 0.000 2.578 449 F HA 0.419 4.947 4.527 0.001 0.000 0.376 449 F C 0.068 175.886 175.800 0.029 0.000 1.085 449 F CA -0.189 57.839 58.000 0.045 0.000 1.260 449 F CB 0.436 39.459 39.000 0.039 0.000 1.095 449 F HN -0.241 nan 8.300 nan 0.000 0.573 450 V N 4.651 124.075 119.914 -0.817 0.000 2.638 450 V HA 0.455 4.576 4.120 0.001 0.000 0.306 450 V C -0.256 175.287 176.094 -0.917 0.000 1.052 450 V CA -0.580 61.347 62.300 -0.622 0.000 0.885 450 V CB 1.456 33.109 31.823 -0.284 0.000 0.999 450 V HN 0.931 nan 8.190 nan 0.000 0.424 451 N N 4.756 123.087 118.700 -0.615 0.000 2.546 451 N HA 0.695 5.436 4.740 0.001 0.000 0.238 451 N C -1.460 173.846 175.510 -0.340 0.000 0.984 451 N CA -1.127 51.681 53.050 -0.404 0.000 0.935 451 N CB 0.840 39.235 38.487 -0.154 0.000 1.122 451 N HN 0.687 nan 8.380 nan 0.000 0.510 457 D N 1.488 122.010 120.400 0.204 0.000 2.382 457 D HA 0.208 4.849 4.640 0.001 0.000 0.259 457 D C 0.904 177.199 176.300 -0.008 0.000 1.224 457 D CA 0.744 54.787 54.000 0.071 0.000 0.894 457 D CB 1.368 42.208 40.800 0.066 0.000 1.127 457 D HN 0.985 nan 8.370 nan 0.000 0.487 458 V N 1.186 121.073 119.914 -0.044 0.000 2.988 458 V HA 0.174 4.295 4.120 0.001 0.000 0.356 458 V C 1.508 177.569 176.094 -0.054 0.000 1.380 458 V CA -0.256 62.049 62.300 0.008 0.000 1.184 458 V CB -0.214 31.686 31.823 0.127 0.000 1.204 458 V HN 0.434 nan 8.190 nan 0.000 0.530 459 T N 1.686 116.160 114.554 -0.134 0.000 2.665 459 T HA -0.184 4.166 4.350 0.001 0.000 0.268 459 T C 1.746 176.383 174.700 -0.105 0.000 1.035 459 T CA 2.556 64.564 62.100 -0.154 0.000 1.151 459 T CB -0.372 68.390 68.868 -0.177 0.000 0.862 459 T HN 0.585 nan 8.240 nan 0.000 0.438 460 N N 1.295 119.953 118.700 -0.071 0.000 2.381 460 N HA -0.032 4.709 4.740 0.001 0.000 0.182 460 N C 1.921 177.407 175.510 -0.040 0.000 1.025 460 N CA 1.052 54.072 53.050 -0.050 0.000 0.888 460 N CB -0.324 38.143 38.487 -0.033 0.000 0.965 460 N HN 0.559 nan 8.380 nan 0.000 0.438 461 S N -0.985 114.696 115.700 -0.031 0.000 2.593 461 S HA 0.292 4.762 4.470 0.001 0.000 0.217 461 S C 0.724 175.304 174.600 -0.034 0.000 0.966 461 S CA -0.075 58.118 58.200 -0.012 0.000 0.914 461 S CB -0.572 62.643 63.200 0.025 0.000 0.776 461 S HN 0.106 nan 8.310 nan 0.000 0.523 462 V N 0.855 120.719 119.914 -0.083 0.000 3.046 462 V HA 0.782 4.902 4.120 0.001 0.000 0.316 462 V C -0.709 175.298 176.094 -0.145 0.000 1.104 462 V CA -1.580 60.633 62.300 -0.145 0.000 1.006 462 V CB 1.628 33.288 31.823 -0.273 0.000 1.058 462 V HN 0.247 nan 8.190 nan 0.000 0.440 463 N N 2.172 120.776 118.700 -0.160 0.000 2.511 463 N HA 0.611 5.351 4.740 0.001 0.000 0.249 463 N C -1.238 174.170 175.510 -0.171 0.000 0.971 463 N CA -0.197 52.774 53.050 -0.131 0.000 0.938 463 N CB 0.781 39.215 38.487 -0.089 0.000 1.131 463 N HN 0.600 nan 8.380 nan 0.000 0.505 464 I N 2.537 123.001 120.570 -0.177 0.000 2.336 464 I HA 0.372 4.543 4.170 0.001 0.000 0.292 464 I C 0.137 176.095 176.117 -0.265 0.000 0.991 464 I CA -0.346 60.810 61.300 -0.240 0.000 1.227 464 I CB 1.502 39.355 38.000 -0.246 0.000 1.366 464 I HN 0.511 nan 8.210 nan 0.000 0.466 465 T N 1.725 116.065 114.554 -0.355 0.000 2.896 465 T HA 0.571 4.922 4.350 0.001 0.000 0.297 465 T C -0.660 173.727 174.700 -0.523 0.000 1.108 465 T CA -0.637 61.281 62.100 -0.303 0.000 1.004 465 T CB 1.546 70.344 68.868 -0.117 0.000 1.159 465 T HN 0.118 nan 8.240 nan 0.000 0.499 466 F N 2.344 122.322 119.950 0.047 0.000 2.371 466 F HA 0.378 4.906 4.527 0.001 0.000 0.343 466 F C -1.370 174.450 175.800 0.035 0.000 1.150 466 F CA -2.154 55.881 58.000 0.059 0.000 1.220 466 F CB 1.348 40.382 39.000 0.056 0.000 1.475 466 F HN 0.452 nan 8.300 nan 0.000 0.521 467 P HA 0.042 nan 4.420 nan 0.000 0.231 467 P C -0.358 176.978 177.300 0.060 0.000 1.168 467 P CA 0.809 63.942 63.100 0.055 0.000 0.779 467 P CB 0.783 32.487 31.700 0.006 0.000 0.844 468 N N -0.845 117.905 118.700 0.083 0.000 2.591 468 N HA 0.297 5.037 4.740 0.001 0.000 0.263 468 N C -3.048 172.513 175.510 0.084 0.000 1.308 468 N CA -1.785 51.304 53.050 0.064 0.000 0.837 468 N CB 1.387 39.898 38.487 0.041 0.000 1.548 468 N HN -0.231 nan 8.380 nan 0.000 0.493 469 P HA 0.068 nan 4.420 nan 0.000 0.261 469 P C -0.237 177.107 177.300 0.073 0.000 1.183 469 P CA 0.471 63.606 63.100 0.059 0.000 0.761 469 P CB 0.114 31.836 31.700 0.037 0.000 0.785 470 N N 0.670 119.424 118.700 0.090 0.000 2.727 470 N HA -0.225 4.515 4.740 0.001 0.000 0.249 470 N C -0.347 175.240 175.510 0.129 0.000 1.048 470 N CA 1.142 54.257 53.050 0.110 0.000 0.714 470 N CB -0.908 37.624 38.487 0.075 0.000 0.959 470 N HN 0.647 nan 8.380 nan 0.000 0.544 471 Q N 0.028 119.933 119.800 0.174 0.000 2.315 471 Q HA 0.386 4.726 4.340 0.001 0.000 0.273 471 Q C -1.197 174.941 176.000 0.230 0.000 1.053 471 Q CA -0.844 55.028 55.803 0.115 0.000 0.817 471 Q CB 1.890 30.654 28.738 0.043 0.000 1.326 471 Q HN 0.325 nan 8.270 nan 0.000 0.423 472 Y N 0.389 120.762 120.300 0.121 0.000 2.549 472 Y HA 0.783 5.333 4.550 0.001 0.000 0.339 472 Y C -1.283 174.530 175.900 -0.145 0.000 1.053 472 Y CA -0.991 57.029 58.100 -0.133 0.000 1.105 472 Y CB 1.659 40.039 38.460 -0.134 0.000 1.258 472 Y HN 0.454 nan 8.280 nan 0.000 0.478 473 K N 2.090 122.477 120.400 -0.022 0.000 2.427 473 K HA 0.699 5.019 4.320 0.001 0.000 0.252 473 K C -2.348 174.241 176.600 -0.019 0.000 0.931 473 K CA -0.844 55.429 56.287 -0.024 0.000 0.793 473 K CB 2.301 34.759 32.500 -0.071 0.000 1.211 473 K HN 0.726 nan 8.250 nan 0.000 0.426 474 V N 2.429 122.327 119.914 -0.027 0.000 2.444 474 V HA 0.286 4.406 4.120 0.001 0.000 0.294 474 V C -0.976 174.921 176.094 -0.328 0.000 1.022 474 V CA -0.755 61.399 62.300 -0.243 0.000 0.850 474 V CB 1.692 33.297 31.823 -0.363 0.000 0.992 474 V HN 0.741 nan 8.190 nan 0.000 0.426 475 E N 4.309 124.330 120.200 -0.298 0.000 2.133 475 E HA 0.570 4.921 4.350 0.001 0.000 0.274 475 E C -0.653 175.800 176.600 -0.245 0.000 0.930 475 E CA -0.433 55.867 56.400 -0.168 0.000 0.770 475 E CB 1.884 31.551 29.700 -0.056 0.000 1.104 475 E HN 0.469 nan 8.360 nan 0.000 0.403 480 D N 0.274 120.700 120.400 0.044 0.000 2.469 480 D HA 0.345 4.985 4.640 0.001 0.000 0.215 480 D C 0.463 176.793 176.300 0.049 0.000 1.154 480 D CA 0.681 54.705 54.000 0.039 0.000 0.832 480 D CB -0.055 40.766 40.800 0.035 0.000 1.008 480 D HN 0.180 nan 8.370 nan 0.000 0.506 481 D N -2.116 118.321 120.400 0.063 0.000 3.068 481 D HA -0.059 4.581 4.640 0.001 0.000 0.218 481 D C 0.559 176.914 176.300 0.092 0.000 1.145 481 D CA 1.821 55.871 54.000 0.083 0.000 0.896 481 D CB -1.588 39.261 40.800 0.081 0.000 1.105 481 D HN 1.084 nan 8.370 nan 0.000 0.423 482 Q N -0.519 119.325 119.800 0.073 0.000 2.433 482 Q HA 0.807 5.147 4.340 0.001 0.000 0.279 482 Q C 0.189 176.220 176.000 0.051 0.000 1.105 482 Q CA -0.324 55.517 55.803 0.062 0.000 0.815 482 Q CB 1.265 30.036 28.738 0.055 0.000 1.403 482 Q HN 0.734 nan 8.270 nan 0.000 0.435 483 I N -2.033 118.553 120.570 0.026 0.000 2.646 483 I HA 0.876 5.046 4.170 0.001 0.000 0.299 483 I C 0.541 176.681 176.117 0.037 0.000 1.036 483 I CA -0.415 60.920 61.300 0.057 0.000 1.074 483 I CB 2.988 41.004 38.000 0.025 0.000 1.258 483 I HN 0.632 nan 8.210 nan 0.000 0.430 484 T N -1.007 113.571 114.554 0.040 0.000 3.144 484 T HA 0.261 4.612 4.350 0.001 0.000 0.290 484 T C 0.440 175.117 174.700 -0.039 0.000 0.966 484 T CA 0.396 62.495 62.100 -0.001 0.000 0.907 484 T CB -0.413 68.454 68.868 -0.001 0.000 1.152 484 T HN 0.937 nan 8.240 nan 0.000 0.532 485 T N -0.374 114.143 114.554 -0.062 0.000 2.887 485 T HA 0.760 5.110 4.350 0.001 0.000 0.292 485 T C -3.366 171.213 174.700 -0.201 0.000 1.087 485 T CA -2.253 59.748 62.100 -0.165 0.000 1.009 485 T CB 1.981 70.700 68.868 -0.249 0.000 1.203 485 T HN -0.173 nan 8.240 nan 0.000 0.518 486 P HA 0.385 nan 4.420 nan 0.000 0.272 486 P C -1.377 175.743 177.300 -0.300 0.000 1.240 486 P CA -0.289 62.686 63.100 -0.209 0.000 0.791 486 P CB 0.117 31.657 31.700 -0.267 0.000 0.978 487 Y N -0.656 119.600 120.300 -0.073 0.000 2.477 487 Y HA 0.451 5.002 4.550 0.001 0.000 0.347 487 Y C 0.224 176.179 175.900 0.092 0.000 0.981 487 Y CA -0.814 57.312 58.100 0.043 0.000 1.033 487 Y CB 1.543 40.093 38.460 0.148 0.000 1.245 487 Y HN 0.096 nan 8.280 nan 0.000 0.455 488 I N 4.086 124.818 120.570 0.269 0.000 2.315 488 I HA 0.344 4.515 4.170 0.001 0.000 0.291 488 I C -0.841 175.492 176.117 0.360 0.000 1.006 488 I CA -0.888 60.601 61.300 0.314 0.000 1.265 488 I CB 0.941 39.097 38.000 0.260 0.000 1.387 488 I HN 0.207 nan 8.210 nan 0.000 0.475 489 V N 7.534 127.629 119.914 0.300 0.000 2.334 489 V HA 0.296 4.416 4.120 0.001 0.000 0.281 489 V C 0.055 176.248 176.094 0.166 0.000 1.016 489 V CA -0.602 61.817 62.300 0.199 0.000 0.832 489 V CB 1.786 33.723 31.823 0.188 0.000 0.999 489 V HN 0.431 nan 8.190 nan 0.000 0.439 490 V N 5.938 125.932 119.914 0.134 0.000 2.370 490 V HA 0.480 4.600 4.120 0.001 0.000 0.283 490 V C -0.136 175.962 176.094 0.006 0.000 1.023 490 V CA -0.582 61.783 62.300 0.109 0.000 0.857 490 V CB 1.887 33.822 31.823 0.186 0.000 0.985 490 V HN 0.575 nan 8.190 nan 0.000 0.443 491 V N 5.023 124.929 119.914 -0.013 0.000 2.378 491 V HA 0.421 4.542 4.120 0.001 0.000 0.288 491 V C -0.064 175.948 176.094 -0.137 0.000 1.016 491 V CA -0.713 61.533 62.300 -0.090 0.000 0.840 491 V CB 1.657 33.460 31.823 -0.032 0.000 0.994 491 V HN 0.835 nan 8.190 nan 0.000 0.431 492 N N 4.135 122.738 118.700 -0.163 0.000 2.485 492 N HA 0.506 5.246 4.740 0.001 0.000 0.243 492 N C 0.158 175.484 175.510 -0.308 0.000 0.987 492 N CA 0.070 52.981 53.050 -0.232 0.000 0.940 492 N CB 2.399 40.806 38.487 -0.134 0.000 1.122 492 N HN 0.841 nan 8.380 nan 0.000 0.509 493 G N 0.714 109.122 108.800 -0.653 0.000 3.016 493 G HA2 0.507 4.468 3.960 0.001 0.000 0.270 493 G HA3 0.507 4.468 3.960 0.001 0.000 0.270 493 G C -1.047 173.619 174.900 -0.390 0.000 1.352 493 G CA -0.193 44.589 45.100 -0.529 0.000 1.060 493 G HN 0.504 nan 8.290 nan 0.000 0.538 494 H N -1.598 117.470 119.070 -0.003 0.000 2.834 494 H HA 0.623 5.179 4.556 0.001 0.000 0.369 494 H C 0.058 175.561 175.328 0.291 0.000 1.174 494 H CA -0.520 55.601 56.048 0.121 0.000 1.165 494 H CB 2.136 31.928 29.762 0.049 0.000 1.820 494 H HN 0.614 nan 8.280 nan 0.000 0.558 495 I N -1.405 119.353 120.570 0.314 0.000 2.910 495 I HA 0.532 4.703 4.170 0.001 0.000 0.310 495 I C -0.896 175.305 176.117 0.140 0.000 1.043 495 I CA -0.932 60.489 61.300 0.202 0.000 1.053 495 I CB 2.357 40.440 38.000 0.138 0.000 1.242 495 I HN 0.377 nan 8.210 nan 0.000 0.452 496 D N 5.010 125.464 120.400 0.091 0.000 2.373 496 D HA 0.398 5.038 4.640 0.001 0.000 0.227 496 D C -1.872 174.454 176.300 0.043 0.000 1.091 496 D CA -2.501 51.536 54.000 0.061 0.000 0.840 496 D CB 1.675 42.503 40.800 0.047 0.000 1.060 496 D HN 0.359 nan 8.370 nan 0.000 0.502 497 P HA 0.069 nan 4.420 nan 0.000 0.249 497 P C 0.048 177.357 177.300 0.016 0.000 1.229 497 P CA 0.381 63.495 63.100 0.023 0.000 0.788 497 P CB 0.354 32.065 31.700 0.018 0.000 1.072 498 N N -0.943 117.767 118.700 0.018 0.000 2.254 498 N HA 0.015 4.756 4.740 0.001 0.000 0.190 498 N C 0.622 176.141 175.510 0.014 0.000 1.107 498 N CA -0.149 52.908 53.050 0.013 0.000 0.869 498 N CB 0.197 38.691 38.487 0.011 0.000 0.983 498 N HN -0.017 nan 8.380 nan 0.000 0.487 499 S N 0.576 116.287 115.700 0.018 0.000 2.579 499 S HA 0.253 4.724 4.470 0.001 0.000 0.275 499 S C 1.282 175.893 174.600 0.017 0.000 1.345 499 S CA -0.004 58.206 58.200 0.018 0.000 1.031 499 S CB 1.012 64.225 63.200 0.021 0.000 0.892 499 S HN 0.354 nan 8.310 nan 0.000 0.529 500 K N 2.753 123.161 120.400 0.014 0.000 2.393 500 K HA 0.350 4.671 4.320 0.001 0.000 0.193 500 K C 0.930 177.540 176.600 0.017 0.000 1.026 500 K CA 0.672 56.967 56.287 0.014 0.000 1.064 500 K CB -0.582 31.924 32.500 0.010 0.000 0.833 500 K HN 0.869 nan 8.250 nan 0.000 0.521 501 G N -0.676 108.133 108.800 0.016 0.000 2.990 501 G HA2 0.498 4.458 3.960 0.001 0.000 0.208 501 G HA3 0.498 4.458 3.960 0.001 0.000 0.208 501 G C -1.037 173.881 174.900 0.031 0.000 1.334 501 G CA -0.192 44.918 45.100 0.016 0.000 1.024 501 G HN 0.204 nan 8.290 nan 0.000 0.574 502 D N -1.441 118.973 120.400 0.024 0.000 2.616 502 D HA 0.331 4.971 4.640 0.001 0.000 0.260 502 D C -0.521 175.780 176.300 0.002 0.000 1.158 502 D CA -0.518 53.513 54.000 0.052 0.000 1.085 502 D CB 1.898 42.725 40.800 0.046 0.000 1.222 502 D HN 0.104 nan 8.370 nan 0.000 0.626 503 L N 1.161 122.382 121.223 -0.004 0.000 2.485 503 L HA 0.387 4.727 4.340 0.001 0.000 0.279 503 L C -0.669 176.133 176.870 -0.113 0.000 1.124 503 L CA -0.141 54.638 54.840 -0.102 0.000 0.888 503 L CB -0.821 41.159 42.059 -0.131 0.000 1.217 503 L HN 0.354 nan 8.230 nan 0.000 0.464 504 A N 6.999 129.754 122.820 -0.108 0.000 2.385 504 A HA 0.726 5.046 4.320 0.001 0.000 0.290 504 A C -1.194 176.340 177.584 -0.083 0.000 1.094 504 A CA -0.526 51.454 52.037 -0.094 0.000 0.729 504 A CB 0.728 19.682 19.000 -0.077 0.000 1.194 504 A HN 0.624 nan 8.150 nan 0.000 0.442 505 L N 1.654 122.832 121.223 -0.076 0.000 2.370 505 L HA 0.727 5.068 4.340 0.001 0.000 0.266 505 L C 0.083 176.937 176.870 -0.026 0.000 1.002 505 L CA -0.811 54.005 54.840 -0.039 0.000 0.818 505 L CB 2.415 44.464 42.059 -0.017 0.000 1.325 505 L HN 0.858 nan 8.230 nan 0.000 0.418 506 R N 1.071 121.564 120.500 -0.011 0.000 2.534 506 R HA 0.644 4.985 4.340 0.001 0.000 0.301 506 R C -1.457 174.851 176.300 0.012 0.000 0.961 506 R CA -0.256 55.838 56.100 -0.010 0.000 0.871 506 R CB 1.946 32.225 30.300 -0.036 0.000 1.170 506 R HN 0.702 nan 8.270 nan 0.000 0.446 507 S N 1.820 117.555 115.700 0.059 0.000 2.513 507 S HA 0.507 4.978 4.470 0.001 0.000 0.299 507 S C -1.035 173.580 174.600 0.026 0.000 1.087 507 S CA -0.707 57.522 58.200 0.048 0.000 1.012 507 S CB 2.154 65.433 63.200 0.131 0.000 1.044 507 S HN 0.607 nan 8.310 nan 0.000 0.485 508 T N 2.756 117.293 114.554 -0.028 0.000 2.824 508 T HA 0.514 4.865 4.350 0.001 0.000 0.282 508 T C -1.124 173.481 174.700 -0.158 0.000 0.993 508 T CA -0.481 61.532 62.100 -0.146 0.000 0.967 508 T CB 1.227 69.933 68.868 -0.271 0.000 0.960 508 T HN 0.379 nan 8.240 nan 0.000 0.441 509 L N 4.057 125.140 121.223 -0.234 0.000 2.296 509 L HA 0.610 4.950 4.340 0.001 0.000 0.286 509 L C -1.614 175.022 176.870 -0.390 0.000 1.023 509 L CA -0.596 54.149 54.840 -0.159 0.000 0.812 509 L CB 0.306 42.324 42.059 -0.068 0.000 1.223 509 L HN 0.604 nan 8.230 nan 0.000 0.421 510 Y N 3.207 123.386 120.300 -0.202 0.000 2.487 510 Y HA 0.857 5.408 4.550 0.001 0.000 0.337 510 Y C 0.760 176.282 175.900 -0.630 0.000 1.076 510 Y CA -0.239 57.532 58.100 -0.548 0.000 1.115 510 Y CB 2.378 40.553 38.460 -0.476 0.000 1.235 510 Y HN 0.731 nan 8.280 nan 0.000 0.468 511 G N 0.637 108.900 108.800 -0.895 0.000 2.411 511 G HA2 0.393 4.354 3.960 0.001 0.000 0.295 511 G HA3 0.393 4.354 3.960 0.001 0.000 0.295 511 G C -2.461 172.185 174.900 -0.423 0.000 1.542 511 G CA -0.920 43.897 45.100 -0.472 0.000 0.814 511 G HN 0.339 nan 8.290 nan 0.000 0.557 512 Y N 1.058 121.410 120.300 0.087 0.000 2.387 512 Y HA 0.483 5.034 4.550 0.001 0.000 0.330 512 Y C 1.026 176.952 175.900 0.044 0.000 1.133 512 Y CA -0.713 57.466 58.100 0.131 0.000 1.152 512 Y CB 1.581 40.169 38.460 0.214 0.000 1.215 512 Y HN 0.745 nan 8.280 nan 0.000 0.466 513 N N -0.811 118.008 118.700 0.198 0.000 2.418 513 N HA 0.038 4.778 4.740 0.001 0.000 0.283 513 N C 0.893 176.467 175.510 0.106 0.000 1.267 513 N CA 0.055 53.173 53.050 0.114 0.000 0.975 513 N CB 0.124 38.647 38.487 0.060 0.000 1.167 513 N HN 0.578 nan 8.380 nan 0.000 0.581 514 S N -1.174 114.565 115.700 0.066 0.000 2.469 514 S HA -0.096 4.375 4.470 0.001 0.000 0.238 514 S C 0.699 175.316 174.600 0.028 0.000 0.998 514 S CA 0.654 58.880 58.200 0.042 0.000 0.957 514 S CB -0.542 62.678 63.200 0.034 0.000 0.764 514 S HN 0.583 nan 8.310 nan 0.000 0.514 515 N N 1.301 120.023 118.700 0.036 0.000 2.398 515 N HA 0.287 5.028 4.740 0.001 0.000 0.188 515 N C 0.939 176.463 175.510 0.024 0.000 1.122 515 N CA 0.771 53.835 53.050 0.024 0.000 0.866 515 N CB -0.070 38.432 38.487 0.025 0.000 0.970 515 N HN 0.748 nan 8.380 nan 0.000 0.462 516 I N -0.472 120.117 120.570 0.032 0.000 6.679 516 I HA -0.272 3.898 4.170 0.001 0.000 0.126 516 I C 0.010 176.243 176.117 0.193 0.000 1.811 516 I CA 0.506 61.797 61.300 -0.014 0.000 2.117 516 I CB -2.623 35.263 38.000 -0.188 0.000 3.492 516 I HN 0.045 nan 8.210 nan 0.000 0.193 517 I N 1.090 121.830 120.570 0.283 0.000 2.437 517 I HA 0.513 4.683 4.170 0.001 0.000 0.298 517 I C 0.438 176.803 176.117 0.414 0.000 0.984 517 I CA -0.737 60.731 61.300 0.281 0.000 1.214 517 I CB 1.619 39.642 38.000 0.038 0.000 1.365 517 I HN 0.681 nan 8.210 nan 0.000 0.469 518 W N 7.215 128.570 121.300 0.091 0.000 2.331 518 W HA 0.482 5.142 4.660 0.001 0.000 0.306 518 W C -0.716 175.766 176.519 -0.061 0.000 1.162 518 W CA -0.480 56.761 57.345 -0.173 0.000 1.232 518 W CB 1.072 30.425 29.460 -0.179 0.000 1.235 518 W HN 0.562 nan 8.180 nan 0.000 0.479 519 R N 2.561 122.788 120.500 -0.455 0.000 2.869 519 R HA 0.519 4.860 4.340 0.001 0.000 0.263 519 R C -0.671 175.363 176.300 -0.442 0.000 1.066 519 R CA -0.778 55.158 56.100 -0.273 0.000 0.960 519 R CB 2.212 32.491 30.300 -0.034 0.000 1.221 519 R HN 0.431 nan 8.270 nan 0.000 0.474 520 S N 0.252 115.828 115.700 -0.207 0.000 2.548 520 S HA 0.710 5.180 4.470 0.001 0.000 0.286 520 S C -1.023 173.432 174.600 -0.241 0.000 1.098 520 S CA -0.826 57.126 58.200 -0.414 0.000 0.930 520 S CB 1.996 64.783 63.200 -0.687 0.000 1.070 520 S HN 0.429 nan 8.310 nan 0.000 0.480 521 M N 2.567 122.019 119.600 -0.246 0.000 2.197 521 M HA 0.610 5.091 4.480 0.001 0.000 0.301 521 M C -1.191 175.034 176.300 -0.126 0.000 0.987 521 M CA -0.398 54.824 55.300 -0.130 0.000 0.921 521 M CB 1.606 34.239 32.600 0.055 0.000 1.569 521 M HN 0.728 nan 8.290 nan 0.000 0.431 522 S N 3.963 119.600 115.700 -0.104 0.000 2.525 522 S HA 0.645 5.115 4.470 0.001 0.000 0.290 522 S C -1.812 172.855 174.600 0.113 0.000 1.152 522 S CA -0.562 57.616 58.200 -0.036 0.000 1.072 522 S CB 1.111 64.248 63.200 -0.105 0.000 1.027 522 S HN 0.747 nan 8.310 nan 0.000 0.500 523 W N 3.229 124.484 121.300 -0.076 0.000 2.554 523 W HA 0.287 4.947 4.660 0.001 0.000 0.324 523 W C -1.491 174.993 176.519 -0.059 0.000 1.018 523 W CA -0.628 56.684 57.345 -0.055 0.000 1.243 523 W CB 1.248 30.689 29.460 -0.031 0.000 1.345 523 W HN 0.560 nan 8.180 nan 0.000 0.441 524 D N 3.620 123.767 120.400 -0.421 0.000 2.255 524 D HA 0.200 4.840 4.640 0.001 0.000 0.249 524 D C -0.199 175.931 176.300 -0.283 0.000 1.078 524 D CA 0.277 54.105 54.000 -0.288 0.000 0.896 524 D CB 1.171 41.800 40.800 -0.285 0.000 1.194 524 D HN 0.199 nan 8.370 nan 0.000 0.429 525 N N 1.848 120.482 118.700 -0.109 0.000 2.448 525 N HA 0.247 4.988 4.740 0.001 0.000 0.279 525 N C -0.634 174.817 175.510 -0.098 0.000 1.025 525 N CA -0.346 52.664 53.050 -0.067 0.000 0.898 525 N CB 1.985 40.484 38.487 0.019 0.000 1.303 525 N HN 0.376 nan 8.380 nan 0.000 0.495 526 E N 0.128 120.260 120.200 -0.114 0.000 2.393 526 E HA 0.692 5.042 4.350 0.001 0.000 0.265 526 E C -0.668 175.844 176.600 -0.146 0.000 0.941 526 E CA -1.113 55.210 56.400 -0.128 0.000 0.801 526 E CB 2.313 31.934 29.700 -0.133 0.000 1.313 526 E HN 0.285 nan 8.360 nan 0.000 0.435 527 V N -2.999 116.786 119.914 -0.215 0.000 3.078 527 V HA 0.972 5.092 4.120 0.001 0.000 0.311 527 V C -1.394 174.403 176.094 -0.495 0.000 1.138 527 V CA -0.902 61.188 62.300 -0.349 0.000 1.007 527 V CB 1.628 33.161 31.823 -0.483 0.000 1.045 527 V HN 0.812 nan 8.190 nan 0.000 0.432 528 A N 2.246 124.714 122.820 -0.587 0.000 2.408 528 A HA 0.915 5.235 4.320 0.001 0.000 0.295 528 A C -1.382 175.860 177.584 -0.570 0.000 1.040 528 A CA -0.382 51.355 52.037 -0.500 0.000 0.707 528 A CB 1.158 20.041 19.000 -0.196 0.000 1.235 528 A HN 0.861 nan 8.150 nan 0.000 0.418 529 F N 1.651 121.578 119.950 -0.039 0.000 2.470 529 F HA 0.650 5.178 4.527 0.001 0.000 0.329 529 F C 0.428 176.195 175.800 -0.055 0.000 1.072 529 F CA -0.788 57.181 58.000 -0.052 0.000 0.989 529 F CB 1.811 40.786 39.000 -0.041 0.000 1.193 529 F HN 0.486 nan 8.300 nan 0.000 0.481 530 N N 1.331 120.120 118.700 0.147 0.000 2.329 530 N HA 0.349 5.090 4.740 0.001 0.000 0.282 530 N C -1.716 173.835 175.510 0.068 0.000 1.198 530 N CA -0.885 52.176 53.050 0.019 0.000 0.790 530 N CB 2.297 40.649 38.487 -0.224 0.000 1.579 530 N HN 0.738 nan 8.380 nan 0.000 0.475 531 N N -1.000 117.731 118.700 0.052 0.000 2.321 531 N HA 0.604 5.345 4.740 0.001 0.000 0.290 531 N C -0.346 175.207 175.510 0.072 0.000 1.212 531 N CA -0.622 52.468 53.050 0.068 0.000 0.767 531 N CB 1.849 40.371 38.487 0.059 0.000 1.494 531 N HN 0.424 nan 8.380 nan 0.000 0.479 532 G N -0.655 108.197 108.800 0.086 0.000 2.613 532 G HA2 0.667 4.628 3.960 0.001 0.000 0.303 532 G HA3 0.667 4.628 3.960 0.001 0.000 0.303 532 G C -0.987 173.965 174.900 0.087 0.000 1.312 532 G CA -0.541 44.617 45.100 0.097 0.000 1.036 532 G HN 0.969 nan 8.290 nan 0.000 0.513 533 S N -2.525 113.230 115.700 0.091 0.000 2.567 533 S HA 0.805 5.276 4.470 0.001 0.000 0.270 533 S C -0.632 174.010 174.600 0.069 0.000 1.152 533 S CA -0.233 58.009 58.200 0.070 0.000 0.835 533 S CB 1.631 64.860 63.200 0.049 0.000 1.115 533 S HN 1.902 nan 8.310 nan 0.000 0.459 534 G N 0.163 108.990 108.800 0.045 0.000 2.733 534 G HA2 0.723 4.684 3.960 0.001 0.000 0.297 534 G HA3 0.723 4.684 3.960 0.001 0.000 0.297 534 G C -1.051 173.837 174.900 -0.020 0.000 1.422 534 G CA -0.215 44.894 45.100 0.014 0.000 0.942 534 G HN 1.690 nan 8.290 nan 0.000 0.510 535 S N -0.333 115.334 115.700 -0.055 0.000 2.556 535 S HA 0.928 5.399 4.470 0.001 0.000 0.271 535 S C -0.149 174.386 174.600 -0.109 0.000 1.135 535 S CA -0.228 57.930 58.200 -0.071 0.000 0.858 535 S CB 1.989 65.158 63.200 -0.052 0.000 1.114 535 S HN 1.812 nan 8.310 nan 0.000 0.468 536 G N -0.838 107.893 108.800 -0.115 0.000 2.733 536 G HA2 0.826 4.787 3.960 0.001 0.000 0.288 536 G HA3 0.826 4.787 3.960 0.001 0.000 0.288 536 G C -1.436 173.420 174.900 -0.074 0.000 1.373 536 G CA -0.054 44.978 45.100 -0.113 0.000 0.895 536 G HN 1.239 nan 8.290 nan 0.000 0.479 537 D N -1.941 118.454 120.400 -0.009 0.000 2.736 537 D HA 0.820 5.460 4.640 0.001 0.000 0.223 537 D C -0.077 176.317 176.300 0.157 0.000 1.231 537 D CA 0.025 54.070 54.000 0.074 0.000 0.818 537 D CB 1.813 42.634 40.800 0.034 0.000 1.587 537 D HN 1.275 nan 8.370 nan 0.000 0.463 538 G N -1.872 107.071 108.800 0.239 0.000 2.725 538 G HA2 0.993 4.954 3.960 0.001 0.000 0.288 538 G HA3 0.993 4.954 3.960 0.001 0.000 0.288 538 G C -0.537 174.400 174.900 0.062 0.000 1.399 538 G CA 0.336 45.525 45.100 0.148 0.000 0.859 538 G HN 1.819 nan 8.290 nan 0.000 0.479 539 I N -0.743 119.829 120.570 0.004 0.000 2.910 539 I HA 0.743 4.913 4.170 0.001 0.000 0.310 539 I C -0.364 175.721 176.117 -0.054 0.000 1.043 539 I CA -1.183 60.107 61.300 -0.017 0.000 1.053 539 I CB 1.585 39.579 38.000 -0.010 0.000 1.242 539 I HN 0.498 nan 8.210 nan 0.000 0.452 540 D N 2.594 122.963 120.400 -0.052 0.000 2.487 540 D HA 0.246 4.886 4.640 0.001 0.000 0.243 540 D C 0.139 176.408 176.300 -0.051 0.000 1.154 540 D CA 0.356 54.319 54.000 -0.062 0.000 0.876 540 D CB 0.655 41.429 40.800 -0.044 0.000 1.161 540 D HN 0.783 nan 8.370 nan 0.000 0.478 541 c N 4.507 123.071 118.600 -0.060 0.000 2.679 541 c HA 0.101 4.671 4.570 0.001 0.000 0.417 541 c C -1.489 172.580 174.090 -0.035 0.000 1.302 541 c CA -1.190 55.112 56.329 -0.046 0.000 1.973 541 c CB -0.655 41.826 42.510 -0.049 0.000 2.715 541 c HN 0.558 nan 8.230 nan 0.000 0.628 542 P HA 0.242 nan 4.420 nan 0.000 0.266 542 P C -0.488 176.799 177.300 -0.021 0.000 1.180 542 P CA 0.684 63.772 63.100 -0.021 0.000 0.765 542 P CB 0.125 31.814 31.700 -0.018 0.000 0.806 543 V N 2.165 122.069 119.914 -0.018 0.000 2.444 543 V HA 0.611 4.732 4.120 0.001 0.000 0.294 543 V C 0.376 176.462 176.094 -0.013 0.000 1.022 543 V CA -1.244 61.047 62.300 -0.016 0.000 0.850 543 V CB 1.351 33.165 31.823 -0.015 0.000 0.992 543 V HN 0.570 nan 8.190 nan 0.000 0.426 544 V N 4.445 124.352 119.914 -0.011 0.000 2.599 544 V HA 0.584 4.705 4.120 0.001 0.000 0.300 544 V C -0.223 175.866 176.094 -0.008 0.000 1.034 544 V CA 0.183 62.477 62.300 -0.009 0.000 1.115 544 V CB -0.268 31.549 31.823 -0.009 0.000 0.934 544 V HN 1.286 nan 8.190 nan 0.000 0.485 545 P HA 0.000 nan 4.420 nan 0.000 0.216 545 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 545 P CB 0.000 31.696 31.700 -0.006 0.000 0.726