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 1nbz_1_B DATA FIRST_RESID 301 DATA SEQUENCE EVQLQESGPS LVKPSQTLSL TcSVTGDSVT SDYWSWIRKF PGNKLEYMGY DATA SEQUENCE ISYSGSTYYH PSLKSRISIT RDTSKNQYYL QLNSVTTEDT ATYYcASWGG DATA SEQUENCE DVWGAGTTVT VSSAKTTAPS VYPLAPVCGD TTGSSVTLGc LVKGYFPEPV DATA SEQUENCE TLTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVTSSTWPS QSITcNVAHP DATA SEQUENCE ASSTKVDKKI 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 301 E HA 0.000 nan 4.350 nan 0.000 0.291 301 E C 0.000 176.634 176.600 0.056 0.000 1.382 301 E CA 0.000 56.426 56.400 0.044 0.000 0.976 301 E CB 0.000 29.721 29.700 0.035 0.000 0.812 302 V N 2.378 122.338 119.914 0.076 0.000 2.585 302 V HA 0.163 4.283 4.120 0.000 0.000 0.296 302 V C 0.055 176.206 176.094 0.095 0.000 1.035 302 V CA 0.719 63.081 62.300 0.103 0.000 1.084 302 V CB 1.051 32.969 31.823 0.159 0.000 0.953 302 V HN 0.224 nan 8.190 nan 0.000 0.483 303 Q N 4.734 124.578 119.800 0.072 0.000 2.359 303 Q HA 0.729 5.069 4.340 0.000 0.000 0.274 303 Q C -1.422 174.591 176.000 0.021 0.000 1.074 303 Q CA -0.688 55.150 55.803 0.058 0.000 0.810 303 Q CB 2.874 31.636 28.738 0.040 0.000 1.342 303 Q HN 0.583 nan 8.270 nan 0.000 0.427 304 L N 1.269 122.507 121.223 0.025 0.000 2.341 304 L HA 0.665 5.005 4.340 0.000 0.000 0.267 304 L C -0.787 176.068 176.870 -0.025 0.000 1.009 304 L CA -0.802 54.014 54.840 -0.040 0.000 0.819 304 L CB 2.243 44.281 42.059 -0.036 0.000 1.323 304 L HN 0.594 nan 8.230 nan 0.000 0.425 305 Q N 1.465 121.220 119.800 -0.074 0.000 2.280 305 Q HA 0.331 4.671 4.340 0.000 0.000 0.259 305 Q C -1.642 174.328 176.000 -0.050 0.000 0.964 305 Q CA -0.658 55.125 55.803 -0.034 0.000 0.844 305 Q CB 2.338 31.063 28.738 -0.022 0.000 1.334 305 Q HN 0.559 nan 8.270 nan 0.000 0.423 306 E N 1.200 121.404 120.200 0.006 0.000 2.313 306 E HA 0.563 4.913 4.350 0.000 0.000 0.272 306 E C -1.017 175.606 176.600 0.040 0.000 1.038 306 E CA -0.149 56.288 56.400 0.061 0.000 0.863 306 E CB 1.648 31.440 29.700 0.154 0.000 1.060 306 E HN 0.545 nan 8.360 nan 0.000 0.402 307 S N 0.341 116.067 115.700 0.043 0.000 2.537 307 S HA 0.907 5.377 4.470 0.000 0.000 0.270 307 S C -0.224 174.378 174.600 0.003 0.000 1.142 307 S CA -0.389 57.820 58.200 0.015 0.000 0.870 307 S CB 1.869 65.075 63.200 0.009 0.000 1.112 307 S HN 0.878 nan 8.310 nan 0.000 0.466 308 G N 1.091 109.880 108.800 -0.020 0.000 2.336 308 G HA2 0.477 4.437 3.960 0.000 0.000 0.300 308 G HA3 0.477 4.437 3.960 0.000 0.000 0.300 308 G C -3.417 171.451 174.900 -0.053 0.000 1.375 308 G CA -0.660 44.415 45.100 -0.042 0.000 0.885 308 G HN 0.773 nan 8.290 nan 0.000 0.599 309 P HA 0.212 nan 4.420 nan 0.000 0.266 309 P C 0.949 178.214 177.300 -0.059 0.000 1.195 309 P CA 0.396 63.465 63.100 -0.051 0.000 0.768 309 P CB 1.323 32.995 31.700 -0.047 0.000 0.838 310 S N 1.346 117.024 115.700 -0.038 0.000 2.528 310 S HA 0.105 4.575 4.470 0.000 0.000 0.219 310 S C 0.536 175.133 174.600 -0.005 0.000 0.985 310 S CA -0.101 58.080 58.200 -0.031 0.000 0.914 310 S CB -0.205 62.975 63.200 -0.032 0.000 0.776 310 S HN 0.380 nan 8.310 nan 0.000 0.526 311 L N 1.688 122.917 121.223 0.010 0.000 2.410 311 L HA 0.732 5.072 4.340 0.000 0.000 0.270 311 L C -1.412 175.480 176.870 0.036 0.000 0.983 311 L CA -0.747 54.129 54.840 0.060 0.000 0.822 311 L CB 2.167 44.296 42.059 0.117 0.000 1.285 311 L HN 0.031 nan 8.230 nan 0.000 0.409 312 V N 4.411 124.348 119.914 0.039 0.000 2.709 312 V HA 0.510 4.630 4.120 0.000 0.000 0.308 312 V C -0.280 175.830 176.094 0.027 0.000 1.062 312 V CA -0.982 61.324 62.300 0.009 0.000 0.901 312 V CB 2.022 33.828 31.823 -0.028 0.000 1.003 312 V HN 0.667 nan 8.190 nan 0.000 0.425 313 K N 4.067 124.473 120.400 0.011 0.000 2.185 313 K HA 0.421 4.741 4.320 0.000 0.000 0.271 313 K C -2.604 173.993 176.600 -0.005 0.000 1.013 313 K CA -1.598 54.690 56.287 0.003 0.000 0.943 313 K CB 0.850 33.346 32.500 -0.007 0.000 0.998 313 K HN 0.366 nan 8.250 nan 0.000 0.468 314 P HA -0.151 nan 4.420 nan 0.000 0.264 314 P C 0.176 177.468 177.300 -0.013 0.000 1.183 314 P CA 0.800 63.894 63.100 -0.009 0.000 0.763 314 P CB 0.626 32.316 31.700 -0.016 0.000 0.807 315 S N -0.120 115.573 115.700 -0.012 0.000 2.261 315 S HA -0.185 4.285 4.470 0.000 0.000 0.247 315 S C 0.511 175.099 174.600 -0.020 0.000 1.195 315 S CA 0.642 58.833 58.200 -0.015 0.000 1.464 315 S CB -1.738 61.453 63.200 -0.016 0.000 1.835 315 S HN 0.473 nan 8.310 nan 0.000 0.598 316 Q N 1.604 121.391 119.800 -0.021 0.000 2.189 316 Q HA 0.606 4.946 4.340 0.000 0.000 0.193 316 Q C -0.011 175.965 176.000 -0.039 0.000 1.034 316 Q CA 0.224 56.010 55.803 -0.029 0.000 1.062 316 Q CB 0.449 29.171 28.738 -0.027 0.000 1.118 316 Q HN 0.523 nan 8.270 nan 0.000 0.569 317 T N 1.338 115.862 114.554 -0.050 0.000 2.799 317 T HA 0.451 4.801 4.350 0.000 0.000 0.286 317 T C -0.143 174.501 174.700 -0.093 0.000 0.973 317 T CA -0.516 61.542 62.100 -0.070 0.000 1.035 317 T CB 0.409 69.234 68.868 -0.071 0.000 0.932 317 T HN 0.323 nan 8.240 nan 0.000 0.469 318 L N 3.083 124.231 121.223 -0.125 0.000 2.276 318 L HA 0.585 4.925 4.340 0.000 0.000 0.286 318 L C -0.463 176.275 176.870 -0.220 0.000 1.061 318 L CA -0.042 54.686 54.840 -0.188 0.000 0.807 318 L CB 0.719 42.630 42.059 -0.248 0.000 1.177 318 L HN 0.565 nan 8.230 nan 0.000 0.429 319 S N 6.182 121.754 115.700 -0.213 0.000 2.532 319 S HA 0.694 5.164 4.470 0.000 0.000 0.299 319 S C -0.773 173.700 174.600 -0.211 0.000 1.105 319 S CA -0.565 57.518 58.200 -0.196 0.000 1.018 319 S CB 1.630 64.755 63.200 -0.124 0.000 1.021 319 S HN 0.522 nan 8.310 nan 0.000 0.483 320 L N 1.914 122.985 121.223 -0.253 0.000 2.393 320 L HA 0.662 5.002 4.340 0.000 0.000 0.260 320 L C -0.526 176.347 176.870 0.004 0.000 1.002 320 L CA -0.634 54.084 54.840 -0.203 0.000 0.818 320 L CB 2.677 44.479 42.059 -0.429 0.000 1.369 320 L HN 0.512 nan 8.230 nan 0.000 0.412 321 T N 0.355 114.983 114.554 0.123 0.000 2.841 321 T HA 0.316 4.666 4.350 0.000 0.000 0.283 321 T C -1.144 173.574 174.700 0.030 0.000 1.000 321 T CA -0.340 61.837 62.100 0.128 0.000 0.977 321 T CB 1.726 70.686 68.868 0.153 0.000 0.979 321 T HN 0.584 nan 8.240 nan 0.000 0.446 322 c N 3.387 121.824 118.600 -0.271 0.000 2.322 322 c HA 0.666 5.236 4.570 0.000 0.000 0.324 322 c C 0.173 173.978 174.090 -0.475 0.000 1.249 322 c CA -0.455 55.574 56.329 -0.500 0.000 1.453 322 c CB -0.702 41.050 42.510 -1.263 0.000 2.145 322 c HN 0.884 nan 8.230 nan 0.000 0.466 323 S N 4.246 119.777 115.700 -0.281 0.000 2.452 323 S HA 0.480 4.950 4.470 0.000 0.000 0.284 323 S C -0.249 174.218 174.600 -0.220 0.000 1.171 323 S CA -0.432 57.639 58.200 -0.215 0.000 1.064 323 S CB 1.145 64.275 63.200 -0.115 0.000 0.967 323 S HN 0.671 nan 8.310 nan 0.000 0.484 324 V N 4.228 123.997 119.914 -0.242 0.000 2.394 324 V HA 0.620 4.740 4.120 0.000 0.000 0.282 324 V C 0.472 176.501 176.094 -0.109 0.000 1.031 324 V CA -0.598 61.559 62.300 -0.238 0.000 0.881 324 V CB 1.248 32.826 31.823 -0.408 0.000 0.982 324 V HN 0.997 nan 8.190 nan 0.000 0.451 325 T N 0.678 115.200 114.554 -0.053 0.000 2.900 325 T HA 0.735 5.085 4.350 0.000 0.000 0.295 325 T C 0.655 175.369 174.700 0.023 0.000 1.044 325 T CA 0.169 62.262 62.100 -0.012 0.000 0.995 325 T CB 1.899 70.762 68.868 -0.009 0.000 1.072 325 T HN 1.544 nan 8.240 nan 0.000 0.473 326 G N 1.171 109.990 108.800 0.031 0.000 2.279 326 G HA2 -0.097 3.863 3.960 0.000 0.000 0.223 326 G HA3 -0.097 3.863 3.960 0.000 0.000 0.223 326 G C -0.238 174.700 174.900 0.062 0.000 1.015 326 G CA 0.325 45.453 45.100 0.046 0.000 0.621 326 G HN 1.025 nan 8.290 nan 0.000 0.506 327 D N -0.528 119.919 120.400 0.079 0.000 2.639 327 D HA 0.540 5.180 4.640 0.000 0.000 0.271 327 D C 0.420 176.789 176.300 0.115 0.000 1.254 327 D CA 0.468 54.530 54.000 0.104 0.000 0.810 327 D CB 1.233 42.120 40.800 0.145 0.000 1.351 327 D HN 0.578 nan 8.370 nan 0.000 0.427 328 S N -0.568 115.208 115.700 0.127 0.000 2.600 328 S HA 0.132 4.602 4.470 0.000 0.000 0.265 328 S C 1.112 175.843 174.600 0.218 0.000 1.325 328 S CA -0.518 57.759 58.200 0.128 0.000 1.002 328 S CB 1.407 64.674 63.200 0.112 0.000 0.921 328 S HN 0.285 nan 8.310 nan 0.000 0.554 329 V N 1.671 121.679 119.914 0.157 0.000 3.510 329 V HA 0.041 4.161 4.120 0.000 0.000 0.270 329 V C 1.587 177.964 176.094 0.471 0.000 1.201 329 V CA 1.643 64.063 62.300 0.199 0.000 1.166 329 V CB -1.238 30.573 31.823 -0.020 0.000 0.825 329 V HN 1.128 nan 8.190 nan 0.000 0.484 330 T N -3.248 111.499 114.554 0.321 0.000 3.182 330 T HA 0.136 4.486 4.350 0.000 0.000 0.277 330 T C 0.997 175.814 174.700 0.195 0.000 1.013 330 T CA 0.500 62.755 62.100 0.258 0.000 0.900 330 T CB 0.082 69.053 68.868 0.172 0.000 1.098 330 T HN 0.551 nan 8.240 nan 0.000 0.543 331 S N 0.183 116.009 115.700 0.210 0.000 2.561 331 S HA 0.440 4.910 4.470 0.000 0.000 0.245 331 S C -0.325 174.252 174.600 -0.038 0.000 1.001 331 S CA -0.523 57.730 58.200 0.088 0.000 1.002 331 S CB -0.035 63.227 63.200 0.103 0.000 0.805 331 S HN 0.468 nan 8.310 nan 0.000 0.458 332 D N -0.811 119.506 120.400 -0.139 0.000 2.913 332 D HA 0.187 4.827 4.640 0.000 0.000 0.293 332 D C -1.853 174.104 176.300 -0.573 0.000 1.238 332 D CA -0.379 53.324 54.000 -0.494 0.000 0.738 332 D CB 0.466 40.764 40.800 -0.837 0.000 1.254 332 D HN -0.010 nan 8.370 nan 0.000 0.429 333 Y N -0.098 119.733 120.300 -0.782 0.000 2.335 333 Y HA 0.533 5.083 4.550 0.000 0.000 0.323 333 Y C 0.046 175.442 175.900 -0.840 0.000 1.224 333 Y CA -0.830 56.907 58.100 -0.605 0.000 1.241 333 Y CB 0.755 38.910 38.460 -0.507 0.000 1.235 333 Y HN 0.196 nan 8.280 nan 0.000 0.492 334 W N 0.432 121.727 121.300 -0.008 0.000 2.702 334 W HA 0.655 5.315 4.660 0.000 0.000 0.331 334 W C -0.598 175.852 176.519 -0.115 0.000 1.049 334 W CA -0.467 56.672 57.345 -0.344 0.000 1.230 334 W CB 1.928 30.602 29.460 -1.309 0.000 1.408 334 W HN 0.265 nan 8.180 nan 0.000 0.492 335 S N 0.676 116.482 115.700 0.177 0.000 2.671 335 S HA 0.604 5.074 4.470 0.000 0.000 0.299 335 S C -1.786 172.798 174.600 -0.027 0.000 1.116 335 S CA -0.846 57.474 58.200 0.200 0.000 0.912 335 S CB 1.531 64.799 63.200 0.114 0.000 1.130 335 S HN 0.441 nan 8.310 nan 0.000 0.501 336 W N 0.789 122.187 121.300 0.164 0.000 2.683 336 W HA 0.701 5.361 4.660 0.000 0.000 0.329 336 W C -0.972 175.506 176.519 -0.068 0.000 1.037 336 W CA -0.473 56.942 57.345 0.116 0.000 1.232 336 W CB 1.401 30.997 29.460 0.227 0.000 1.390 336 W HN 0.333 nan 8.180 nan 0.000 0.465 337 I N 3.474 124.151 120.570 0.178 0.000 2.647 337 I HA 0.615 4.785 4.170 0.000 0.000 0.295 337 I C -0.131 176.079 176.117 0.155 0.000 1.078 337 I CA -1.313 60.022 61.300 0.059 0.000 1.048 337 I CB 1.853 39.849 38.000 -0.007 0.000 1.239 337 I HN 0.527 nan 8.210 nan 0.000 0.421 338 R N 2.697 123.153 120.500 -0.073 0.000 2.750 338 R HA 0.712 5.053 4.340 0.000 0.000 0.281 338 R C -1.061 175.022 176.300 -0.363 0.000 0.972 338 R CA -0.945 54.912 56.100 -0.406 0.000 0.912 338 R CB 2.349 32.080 30.300 -0.948 0.000 1.187 338 R HN 0.706 nan 8.270 nan 0.000 0.464 339 K N 3.246 123.456 120.400 -0.315 0.000 2.483 339 K HA 0.278 4.598 4.320 0.000 0.000 0.256 339 K C -1.164 175.289 176.600 -0.245 0.000 0.961 339 K CA -0.622 55.566 56.287 -0.166 0.000 0.873 339 K CB 0.800 33.389 32.500 0.147 0.000 1.107 339 K HN 0.375 nan 8.250 nan 0.000 0.432 340 F N 3.893 123.852 119.950 0.014 0.000 2.435 340 F HA 0.186 4.713 4.527 0.000 0.000 0.316 340 F C -1.104 174.719 175.800 0.038 0.000 1.220 340 F CA -1.792 56.216 58.000 0.014 0.000 1.241 340 F CB 0.034 39.044 39.000 0.015 0.000 1.234 340 F HN 0.555 nan 8.300 nan 0.000 0.569 341 P HA -0.123 nan 4.420 nan 0.000 0.217 341 P C 1.402 178.786 177.300 0.140 0.000 1.148 341 P CA 1.780 64.979 63.100 0.166 0.000 0.828 341 P CB 0.003 31.794 31.700 0.152 0.000 0.783 342 G N -1.555 107.337 108.800 0.152 0.000 2.848 342 G HA2 -0.114 3.846 3.960 0.000 0.000 0.208 342 G HA3 -0.114 3.846 3.960 0.000 0.000 0.208 342 G C 0.543 175.511 174.900 0.113 0.000 1.152 342 G CA 0.141 45.308 45.100 0.112 0.000 0.789 342 G HN 0.135 nan 8.290 nan 0.000 0.531 343 N N -1.165 117.615 118.700 0.134 0.000 2.994 343 N HA -0.117 4.623 4.740 0.000 0.000 0.221 343 N C 0.058 175.639 175.510 0.119 0.000 0.900 343 N CA 0.871 53.986 53.050 0.108 0.000 1.008 343 N CB -0.767 37.764 38.487 0.074 0.000 1.053 343 N HN 0.322 nan 8.380 nan 0.000 0.580 344 K N 1.433 121.940 120.400 0.178 0.000 2.382 344 K HA 0.259 4.580 4.320 0.000 0.000 0.275 344 K C 0.708 177.425 176.600 0.194 0.000 1.009 344 K CA 0.101 56.509 56.287 0.202 0.000 0.970 344 K CB 0.742 33.402 32.500 0.266 0.000 0.934 344 K HN 0.217 nan 8.250 nan 0.000 0.479 345 L N 1.524 122.836 121.223 0.148 0.000 2.325 345 L HA 0.355 4.695 4.340 0.000 0.000 0.278 345 L C 0.209 177.171 176.870 0.154 0.000 1.023 345 L CA -0.477 54.424 54.840 0.101 0.000 0.811 345 L CB 1.518 43.634 42.059 0.096 0.000 1.249 345 L HN 0.602 nan 8.230 nan 0.000 0.431 346 E N 1.707 121.961 120.200 0.091 0.000 2.246 346 E HA 0.203 4.553 4.350 0.000 0.000 0.266 346 E C -1.769 174.961 176.600 0.217 0.000 0.880 346 E CA -0.698 55.810 56.400 0.179 0.000 0.762 346 E CB 1.569 31.347 29.700 0.130 0.000 1.180 346 E HN 0.476 nan 8.360 nan 0.000 0.416 347 Y N 5.862 126.320 120.300 0.264 0.000 2.556 347 Y HA 0.121 4.671 4.550 0.000 0.000 0.352 347 Y C 1.124 177.250 175.900 0.376 0.000 1.006 347 Y CA 0.007 58.279 58.100 0.285 0.000 1.277 347 Y CB 0.517 39.126 38.460 0.248 0.000 1.136 347 Y HN 0.712 nan 8.280 nan 0.000 0.523 348 M N 3.389 123.223 119.600 0.390 0.000 2.175 348 M HA 0.087 4.567 4.480 0.000 0.000 0.264 348 M C 1.069 177.715 176.300 0.577 0.000 1.063 348 M CA 1.427 56.986 55.300 0.432 0.000 1.119 348 M CB -0.097 32.700 32.600 0.328 0.000 1.377 348 M HN 0.801 nan 8.290 nan 0.000 0.415 349 G N -0.829 108.383 108.800 0.686 0.000 2.356 349 G HA2 0.324 4.284 3.960 0.000 0.000 0.300 349 G HA3 0.324 4.284 3.960 0.000 0.000 0.300 349 G C -2.146 173.223 174.900 0.781 0.000 1.331 349 G CA -0.803 44.729 45.100 0.721 0.000 0.905 349 G HN 0.345 nan 8.290 nan 0.000 0.587 350 Y N -2.671 117.940 120.300 0.518 0.000 2.638 350 Y HA 0.819 5.369 4.550 0.000 0.000 0.335 350 Y C -1.161 174.883 175.900 0.240 0.000 1.155 350 Y CA -1.509 56.839 58.100 0.414 0.000 1.046 350 Y CB 1.445 40.198 38.460 0.489 0.000 1.303 350 Y HN 1.269 nan 8.280 nan 0.000 0.460 351 I N 2.836 123.595 120.570 0.316 0.000 2.436 351 I HA 0.754 4.924 4.170 0.000 0.000 0.289 351 I C -0.408 175.717 176.117 0.013 0.000 1.010 351 I CA -0.149 61.197 61.300 0.077 0.000 1.098 351 I CB 0.754 38.824 38.000 0.117 0.000 1.266 351 I HN 1.096 nan 8.210 nan 0.000 0.434 352 S N 6.048 121.598 115.700 -0.250 0.000 2.758 352 S HA 0.396 4.866 4.470 0.000 0.000 0.292 352 S C 1.101 175.437 174.600 -0.440 0.000 1.131 352 S CA 0.172 57.928 58.200 -0.740 0.000 0.997 352 S CB 0.640 63.090 63.200 -1.250 0.000 1.111 352 S HN 1.228 nan 8.310 nan 0.000 0.552 353 Y N 0.699 120.784 120.300 -0.359 0.000 2.139 353 Y HA -0.182 4.368 4.550 0.000 0.000 0.282 353 Y C 2.254 178.114 175.900 -0.067 0.000 1.179 353 Y CA 1.841 59.901 58.100 -0.066 0.000 1.161 353 Y CB -1.434 37.060 38.460 0.057 0.000 0.970 353 Y HN 0.674 nan 8.280 nan 0.000 0.511 354 S N -0.420 114.622 115.700 -1.095 0.000 2.555 354 S HA 0.212 4.682 4.470 0.000 0.000 0.230 354 S C 1.868 176.274 174.600 -0.323 0.000 0.978 354 S CA 0.695 58.476 58.200 -0.699 0.000 0.934 354 S CB -0.738 61.965 63.200 -0.827 0.000 0.766 354 S HN 1.341 nan 8.310 nan 0.000 0.533 355 G N 1.029 109.666 108.800 -0.273 0.000 2.194 355 G HA2 -0.278 3.682 3.960 0.000 0.000 0.236 355 G HA3 -0.278 3.682 3.960 0.000 0.000 0.236 355 G C 0.230 175.006 174.900 -0.207 0.000 0.987 355 G CA 0.145 45.152 45.100 -0.156 0.000 0.635 355 G HN 1.448 nan 8.290 nan 0.000 0.520 356 S N 0.565 116.078 115.700 -0.312 0.000 2.572 356 S HA 0.591 5.061 4.470 0.000 0.000 0.279 356 S C 0.324 174.660 174.600 -0.439 0.000 1.341 356 S CA 0.923 58.896 58.200 -0.378 0.000 1.043 356 S CB 1.544 64.492 63.200 -0.420 0.000 0.887 356 S HN 1.660 nan 8.310 nan 0.000 0.516 357 T N -0.330 113.869 114.554 -0.590 0.000 2.924 357 T HA 0.640 4.990 4.350 0.000 0.000 0.291 357 T C -1.461 172.591 174.700 -1.081 0.000 1.045 357 T CA -0.703 60.968 62.100 -0.716 0.000 1.015 357 T CB 0.781 69.225 68.868 -0.706 0.000 1.103 357 T HN 0.625 nan 8.240 nan 0.000 0.496 358 Y N 0.600 120.397 120.300 -0.839 0.000 2.338 358 Y HA 0.589 5.139 4.550 0.000 0.000 0.333 358 Y C -1.163 174.548 175.900 -0.315 0.000 0.968 358 Y CA -1.014 56.716 58.100 -0.617 0.000 1.123 358 Y CB 1.657 39.695 38.460 -0.704 0.000 1.165 358 Y HN 0.636 nan 8.280 nan 0.000 0.452 359 Y N 0.855 121.226 120.300 0.119 0.000 2.429 359 Y HA 0.297 4.847 4.550 0.000 0.000 0.342 359 Y C 0.092 176.129 175.900 0.229 0.000 1.004 359 Y CA -1.851 56.358 58.100 0.182 0.000 1.075 359 Y CB 0.940 39.476 38.460 0.126 0.000 1.214 359 Y HN 0.616 nan 8.280 nan 0.000 0.455 360 H N 4.340 123.628 119.070 0.363 0.000 2.886 360 H HA 0.088 4.644 4.556 0.000 0.000 0.329 360 H C -1.691 173.763 175.328 0.211 0.000 1.044 360 H CA -1.248 54.961 56.048 0.268 0.000 1.456 360 H CB 1.116 31.037 29.762 0.266 0.000 1.464 360 H HN 0.392 nan 8.280 nan 0.000 0.573 361 P HA -0.227 nan 4.420 nan 0.000 0.217 361 P C 1.455 178.940 177.300 0.308 0.000 1.148 361 P CA 1.807 65.076 63.100 0.283 0.000 0.828 361 P CB 0.134 31.940 31.700 0.176 0.000 0.783 362 S N -0.613 115.371 115.700 0.474 0.000 2.419 362 S HA -0.116 4.354 4.470 0.000 0.000 0.233 362 S C 1.643 176.305 174.600 0.104 0.000 1.016 362 S CA 1.017 59.328 58.200 0.184 0.000 0.974 362 S CB -1.552 61.633 63.200 -0.025 0.000 0.786 362 S HN 0.129 nan 8.310 nan 0.000 0.492 363 L N 0.165 121.467 121.223 0.132 0.000 2.627 363 L HA 0.160 4.500 4.340 0.000 0.000 0.233 363 L C 1.438 178.349 176.870 0.068 0.000 1.144 363 L CA -0.185 54.706 54.840 0.085 0.000 0.892 363 L CB -0.480 41.633 42.059 0.090 0.000 1.039 363 L HN 0.104 nan 8.230 nan 0.000 0.442 364 K N 0.658 121.115 120.400 0.095 0.000 10.016 364 K HA -0.391 3.929 4.320 0.000 0.000 0.490 364 K C 1.373 178.008 176.600 0.058 0.000 0.480 364 K CA 2.739 59.071 56.287 0.075 0.000 1.713 364 K CB -1.566 30.962 32.500 0.047 0.000 0.812 364 K HN 0.560 nan 8.250 nan 0.000 1.161 365 S N -3.577 112.144 115.700 0.035 0.000 2.284 365 S HA 0.190 4.660 4.470 0.000 0.000 0.213 365 S C 0.914 175.484 174.600 -0.050 0.000 0.861 365 S CA 0.182 58.383 58.200 0.002 0.000 1.663 365 S CB -0.105 63.109 63.200 0.023 0.000 1.253 365 S HN 0.296 nan 8.310 nan 0.000 0.584 366 R N 0.905 121.376 120.500 -0.049 0.000 2.249 366 R HA 0.099 4.439 4.340 0.000 0.000 0.230 366 R C 0.819 177.041 176.300 -0.130 0.000 1.121 366 R CA 1.278 57.337 56.100 -0.067 0.000 0.997 366 R CB -0.333 29.946 30.300 -0.035 0.000 0.867 366 R HN 0.520 nan 8.270 nan 0.000 0.465 367 I N 0.085 120.519 120.570 -0.227 0.000 2.437 367 I HA 0.339 4.509 4.170 0.000 0.000 0.298 367 I C -0.596 175.135 176.117 -0.644 0.000 0.984 367 I CA -0.444 60.628 61.300 -0.380 0.000 1.214 367 I CB 1.848 39.617 38.000 -0.385 0.000 1.365 367 I HN -0.025 nan 8.210 nan 0.000 0.469 368 S N 4.800 120.255 115.700 -0.408 0.000 2.575 368 S HA 0.726 5.196 4.470 0.000 0.000 0.278 368 S C -0.897 173.735 174.600 0.053 0.000 1.139 368 S CA -0.420 57.663 58.200 -0.194 0.000 0.954 368 S CB 1.712 64.885 63.200 -0.045 0.000 1.054 368 S HN 0.706 nan 8.310 nan 0.000 0.483 369 I N 2.632 123.414 120.570 0.354 0.000 2.436 369 I HA 0.787 4.957 4.170 0.000 0.000 0.289 369 I C 0.318 176.674 176.117 0.398 0.000 1.010 369 I CA -0.528 61.050 61.300 0.462 0.000 1.098 369 I CB 1.100 39.490 38.000 0.650 0.000 1.266 369 I HN 0.975 nan 8.210 nan 0.000 0.434 370 T N 2.710 117.517 114.554 0.423 0.000 2.838 370 T HA 0.865 5.215 4.350 0.000 0.000 0.292 370 T C -0.667 174.307 174.700 0.457 0.000 1.113 370 T CA -1.020 61.299 62.100 0.364 0.000 1.008 370 T CB 2.348 71.390 68.868 0.291 0.000 1.259 370 T HN 0.931 nan 8.240 nan 0.000 0.520 371 R N -0.233 120.485 120.500 0.365 0.000 2.739 371 R HA 0.723 5.063 4.340 0.000 0.000 0.271 371 R C -2.091 174.396 176.300 0.312 0.000 1.010 371 R CA -0.884 55.408 56.100 0.320 0.000 0.897 371 R CB 1.721 32.144 30.300 0.206 0.000 1.236 371 R HN 0.618 nan 8.270 nan 0.000 0.466 372 D N 1.450 122.017 120.400 0.279 0.000 2.469 372 D HA 0.101 4.741 4.640 0.000 0.000 0.251 372 D C 0.623 177.002 176.300 0.132 0.000 1.173 372 D CA -0.398 53.740 54.000 0.231 0.000 0.882 372 D CB 2.133 43.127 40.800 0.322 0.000 1.129 372 D HN 0.698 nan 8.370 nan 0.000 0.549 373 T N 0.219 114.838 114.554 0.108 0.000 2.915 373 T HA -0.093 4.257 4.350 0.000 0.000 0.269 373 T C 1.674 176.415 174.700 0.067 0.000 1.071 373 T CA 0.949 63.099 62.100 0.083 0.000 1.132 373 T CB 0.073 68.990 68.868 0.081 0.000 0.878 373 T HN 0.148 nan 8.240 nan 0.000 0.479 374 S N 1.607 117.348 115.700 0.069 0.000 2.387 374 S HA 0.054 4.524 4.470 0.000 0.000 0.226 374 S C 1.909 176.540 174.600 0.051 0.000 1.026 374 S CA 0.779 59.012 58.200 0.056 0.000 0.972 374 S CB -0.132 63.100 63.200 0.053 0.000 0.814 374 S HN 0.637 nan 8.310 nan 0.000 0.477 375 K N 0.894 121.332 120.400 0.063 0.000 2.361 375 K HA 0.209 4.529 4.320 0.000 0.000 0.194 375 K C 0.065 176.675 176.600 0.016 0.000 1.032 375 K CA -0.106 56.211 56.287 0.050 0.000 1.048 375 K CB 0.041 32.593 32.500 0.087 0.000 0.842 375 K HN 0.219 nan 8.250 nan 0.000 0.526 376 N N 2.207 120.914 118.700 0.012 0.000 2.746 376 N HA -0.177 4.563 4.740 0.000 0.000 0.250 376 N C -1.289 174.156 175.510 -0.108 0.000 1.055 376 N CA 0.522 53.554 53.050 -0.031 0.000 0.699 376 N CB -0.453 38.019 38.487 -0.025 0.000 0.919 376 N HN 0.389 nan 8.380 nan 0.000 0.548 377 Q N 0.223 119.946 119.800 -0.127 0.000 2.501 377 Q HA 0.573 4.913 4.340 0.000 0.000 0.288 377 Q C -1.187 174.599 176.000 -0.357 0.000 1.051 377 Q CA -0.850 54.771 55.803 -0.303 0.000 0.788 377 Q CB 1.705 30.227 28.738 -0.360 0.000 1.469 377 Q HN 0.360 nan 8.270 nan 0.000 0.416 378 Y N -1.823 118.063 120.300 -0.690 0.000 2.581 378 Y HA 0.768 5.318 4.550 0.000 0.000 0.345 378 Y C -1.678 173.917 175.900 -0.509 0.000 1.036 378 Y CA -1.168 56.637 58.100 -0.493 0.000 1.042 378 Y CB 1.037 39.396 38.460 -0.168 0.000 1.289 378 Y HN 0.555 nan 8.280 nan 0.000 0.471 379 Y N 1.567 122.131 120.300 0.440 0.000 2.633 379 Y HA 0.730 5.280 4.550 0.000 0.000 0.339 379 Y C -1.173 174.900 175.900 0.288 0.000 1.045 379 Y CA -1.414 56.879 58.100 0.322 0.000 1.098 379 Y CB 1.945 40.476 38.460 0.119 0.000 1.296 379 Y HN 0.751 nan 8.280 nan 0.000 0.494 380 L N 1.790 122.961 121.223 -0.086 0.000 2.386 380 L HA 0.592 4.932 4.340 0.000 0.000 0.271 380 L C -1.181 175.498 176.870 -0.317 0.000 0.993 380 L CA -0.506 54.012 54.840 -0.536 0.000 0.819 380 L CB 2.098 43.170 42.059 -1.644 0.000 1.294 380 L HN 0.757 nan 8.230 nan 0.000 0.414 381 Q N 4.145 123.813 119.800 -0.220 0.000 2.304 381 Q HA 0.595 4.935 4.340 0.000 0.000 0.270 381 Q C -2.170 173.722 176.000 -0.180 0.000 1.035 381 Q CA -0.793 54.904 55.803 -0.176 0.000 0.781 381 Q CB 2.168 30.841 28.738 -0.108 0.000 1.261 381 Q HN 0.743 nan 8.270 nan 0.000 0.444 382 L N 4.387 125.510 121.223 -0.166 0.000 2.406 382 L HA 0.516 4.856 4.340 0.000 0.000 0.270 382 L C -1.357 175.459 176.870 -0.090 0.000 0.982 382 L CA -0.322 54.446 54.840 -0.120 0.000 0.843 382 L CB 1.518 43.521 42.059 -0.094 0.000 1.225 382 L HN 0.620 nan 8.230 nan 0.000 0.412 383 N N 1.622 120.278 118.700 -0.073 0.000 2.408 383 N HA 0.309 5.049 4.740 0.000 0.000 0.260 383 N C 0.092 175.582 175.510 -0.034 0.000 1.242 383 N CA 0.073 53.091 53.050 -0.054 0.000 0.959 383 N CB 0.920 39.378 38.487 -0.048 0.000 1.201 383 N HN 0.581 nan 8.380 nan 0.000 0.511 384 S N -1.612 114.071 115.700 -0.028 0.000 3.378 384 S HA -0.122 4.348 4.470 0.000 0.000 0.365 384 S C 0.537 175.133 174.600 -0.008 0.000 0.951 384 S CA 0.422 58.612 58.200 -0.017 0.000 1.274 384 S CB -2.159 61.033 63.200 -0.013 0.000 0.915 384 S HN 0.512 nan 8.310 nan 0.000 0.513 385 V N -0.863 119.046 119.914 -0.007 0.000 3.185 385 V HA 0.848 4.968 4.120 0.000 0.000 0.305 385 V C 0.667 176.770 176.094 0.015 0.000 1.090 385 V CA 0.117 62.424 62.300 0.011 0.000 1.107 385 V CB 1.439 33.269 31.823 0.011 0.000 1.061 385 V HN 0.851 nan 8.190 nan 0.000 0.480 386 T N -1.707 112.866 114.554 0.031 0.000 2.838 386 T HA 0.377 4.727 4.350 0.000 0.000 0.292 386 T C 0.843 175.568 174.700 0.042 0.000 1.113 386 T CA 0.161 62.275 62.100 0.023 0.000 1.008 386 T CB 1.092 69.967 68.868 0.012 0.000 1.259 386 T HN 0.701 nan 8.240 nan 0.000 0.520 387 T N 0.978 115.549 114.554 0.030 0.000 2.760 387 T HA -0.116 4.234 4.350 0.000 0.000 0.269 387 T C 1.440 176.181 174.700 0.068 0.000 1.047 387 T CA 2.064 64.191 62.100 0.045 0.000 1.139 387 T CB -0.518 68.360 68.868 0.016 0.000 0.855 387 T HN 0.728 nan 8.240 nan 0.000 0.471 388 E N 1.054 121.281 120.200 0.044 0.000 2.401 388 E HA -0.057 4.293 4.350 0.000 0.000 0.199 388 E C 1.530 178.217 176.600 0.146 0.000 1.023 388 E CA 0.558 56.978 56.400 0.032 0.000 0.859 388 E CB -0.180 29.497 29.700 -0.039 0.000 0.780 388 E HN 0.459 nan 8.360 nan 0.000 0.523 389 D N -0.120 120.392 120.400 0.187 0.000 2.340 389 D HA 0.000 4.640 4.640 0.000 0.000 0.220 389 D C -0.169 176.337 176.300 0.343 0.000 1.039 389 D CA 0.300 54.479 54.000 0.298 0.000 0.866 389 D CB 0.155 41.082 40.800 0.212 0.000 0.913 389 D HN 0.026 nan 8.370 nan 0.000 0.523 390 T N 1.434 116.153 114.554 0.276 0.000 2.853 390 T HA 0.442 4.793 4.350 0.000 0.000 0.298 390 T C 0.260 175.134 174.700 0.290 0.000 0.978 390 T CA 0.015 62.272 62.100 0.262 0.000 1.152 390 T CB 1.103 70.094 68.868 0.204 0.000 0.914 390 T HN 0.158 nan 8.240 nan 0.000 0.539 391 A N 3.178 126.148 122.820 0.250 0.000 2.456 391 A HA 0.634 4.954 4.320 0.000 0.000 0.294 391 A C -0.565 177.034 177.584 0.024 0.000 1.057 391 A CA -1.003 51.058 52.037 0.040 0.000 0.623 391 A CB 0.706 19.503 19.000 -0.339 0.000 1.338 391 A HN 0.545 nan 8.150 nan 0.000 0.464 392 T N 1.337 115.796 114.554 -0.158 0.000 2.767 392 T HA 0.592 4.942 4.350 0.000 0.000 0.288 392 T C -1.343 173.118 174.700 -0.399 0.000 0.963 392 T CA 0.438 62.422 62.100 -0.193 0.000 1.019 392 T CB -0.026 68.698 68.868 -0.238 0.000 0.923 392 T HN 0.330 nan 8.240 nan 0.000 0.468 393 Y N 2.407 122.526 120.300 -0.301 0.000 2.330 393 Y HA 0.525 5.075 4.550 0.000 0.000 0.336 393 Y C -0.344 175.469 175.900 -0.146 0.000 1.036 393 Y CA -1.082 56.941 58.100 -0.128 0.000 1.125 393 Y CB 0.913 39.358 38.460 -0.025 0.000 1.194 393 Y HN 0.579 nan 8.280 nan 0.000 0.469 394 Y N 1.316 121.829 120.300 0.354 0.000 2.499 394 Y HA 0.589 5.139 4.550 0.000 0.000 0.347 394 Y C -0.134 175.854 175.900 0.146 0.000 0.987 394 Y CA -1.446 56.826 58.100 0.285 0.000 1.044 394 Y CB 1.443 40.117 38.460 0.356 0.000 1.245 394 Y HN 0.679 nan 8.280 nan 0.000 0.461 395 c N 0.685 119.289 118.600 0.005 0.000 2.391 395 c HA 1.037 5.607 4.570 0.000 0.000 0.339 395 c C -0.061 173.864 174.090 -0.274 0.000 1.205 395 c CA -0.747 55.269 56.329 -0.522 0.000 1.937 395 c CB 0.285 42.087 42.510 -1.180 0.000 2.341 395 c HN 1.052 nan 8.230 nan 0.000 0.516 396 A N 2.006 124.626 122.820 -0.334 0.000 2.606 396 A HA 0.859 5.179 4.320 0.000 0.000 0.293 396 A C -0.193 177.307 177.584 -0.140 0.000 1.082 396 A CA -0.045 51.699 52.037 -0.488 0.000 0.685 396 A CB 0.806 18.842 19.000 -1.608 0.000 1.284 396 A HN 1.934 nan 8.150 nan 0.000 0.408 397 S N -0.329 115.319 115.700 -0.086 0.000 2.576 397 S HA 0.198 4.668 4.470 0.000 0.000 0.276 397 S C 0.618 175.124 174.600 -0.157 0.000 1.339 397 S CA 0.307 58.427 58.200 -0.133 0.000 1.039 397 S CB 0.300 63.392 63.200 -0.180 0.000 0.902 397 S HN 1.277 nan 8.310 nan 0.000 0.516 398 W N 2.902 123.996 121.300 -0.343 0.000 2.364 398 W HA 0.060 4.720 4.660 0.000 0.000 0.281 398 W C 1.958 178.342 176.519 -0.226 0.000 1.219 398 W CA 1.328 58.525 57.345 -0.246 0.000 1.220 398 W CB -0.649 28.641 29.460 -0.284 0.000 1.127 398 W HN 0.878 nan 8.180 nan 0.000 0.556 399 G N -0.380 108.409 108.800 -0.018 0.000 2.598 399 G HA2 0.124 4.084 3.960 0.000 0.000 0.215 399 G HA3 0.124 4.084 3.960 0.000 0.000 0.215 399 G C 1.481 176.299 174.900 -0.138 0.000 1.131 399 G CA 0.544 45.583 45.100 -0.101 0.000 0.785 399 G HN 0.847 nan 8.290 nan 0.000 0.539 400 G N 1.031 109.759 108.800 -0.120 0.000 2.184 400 G HA2 -0.368 3.592 3.960 0.000 0.000 0.264 400 G HA3 -0.368 3.592 3.960 0.000 0.000 0.264 400 G C 1.047 176.082 174.900 0.225 0.000 0.975 400 G CA 0.976 46.109 45.100 0.055 0.000 0.642 400 G HN 0.663 nan 8.290 nan 0.000 0.536 401 D N -0.219 120.239 120.400 0.097 0.000 2.317 401 D HA 0.116 4.756 4.640 0.000 0.000 0.211 401 D C 0.802 177.216 176.300 0.191 0.000 0.966 401 D CA 1.076 55.152 54.000 0.126 0.000 0.876 401 D CB 0.082 40.914 40.800 0.054 0.000 0.927 401 D HN 0.462 nan 8.370 nan 0.000 0.519 402 V N 0.324 120.352 119.914 0.189 0.000 2.623 402 V HA 0.410 4.530 4.120 0.000 0.000 0.304 402 V C -1.393 174.820 176.094 0.198 0.000 1.054 402 V CA -1.010 61.426 62.300 0.226 0.000 0.882 402 V CB 1.587 33.524 31.823 0.190 0.000 1.002 402 V HN 0.019 nan 8.190 nan 0.000 0.424 403 W N 1.649 122.982 121.300 0.056 0.000 2.936 403 W HA 0.764 5.424 4.660 0.000 0.000 0.338 403 W C 0.604 177.164 176.519 0.069 0.000 1.121 403 W CA -0.510 56.864 57.345 0.050 0.000 1.209 403 W CB 1.972 31.422 29.460 -0.016 0.000 1.420 403 W HN 0.816 nan 8.180 nan 0.000 0.516 404 G N 0.381 109.366 108.800 0.309 0.000 2.616 404 G HA2 0.434 4.394 3.960 0.000 0.000 0.268 404 G HA3 0.434 4.394 3.960 0.000 0.000 0.268 404 G C 0.708 175.797 174.900 0.315 0.000 1.213 404 G CA -0.036 45.197 45.100 0.221 0.000 0.926 404 G HN 0.730 nan 8.290 nan 0.000 0.523 405 A N -0.915 122.032 122.820 0.212 0.000 2.066 405 A HA 0.492 4.812 4.320 0.000 0.000 0.218 405 A C 1.562 179.297 177.584 0.253 0.000 1.157 405 A CA 1.597 53.757 52.037 0.206 0.000 0.670 405 A CB -0.914 18.153 19.000 0.112 0.000 0.804 405 A HN 2.595 nan 8.150 nan 0.000 0.453 406 G N -2.675 106.238 108.800 0.189 0.000 2.719 406 G HA2 0.230 4.190 3.960 0.000 0.000 0.686 406 G HA3 0.230 4.190 3.960 0.000 0.000 0.686 406 G C -0.383 174.451 174.900 -0.110 0.000 1.201 406 G CA -0.124 44.886 45.100 -0.149 0.000 0.768 406 G HN 1.085 nan 8.290 nan 0.000 0.629 407 T N 0.724 115.202 114.554 -0.128 0.000 2.952 407 T HA 0.695 5.045 4.350 0.000 0.000 0.305 407 T C 0.328 175.018 174.700 -0.016 0.000 1.064 407 T CA 0.407 62.482 62.100 -0.042 0.000 1.008 407 T CB 1.349 70.218 68.868 0.002 0.000 1.078 407 T HN 0.990 nan 8.240 nan 0.000 0.459 408 T N 3.466 118.015 114.554 -0.009 0.000 2.869 408 T HA 0.530 4.880 4.350 0.000 0.000 0.295 408 T C -0.418 174.308 174.700 0.044 0.000 0.987 408 T CA -0.342 61.778 62.100 0.034 0.000 1.109 408 T CB 0.760 69.636 68.868 0.014 0.000 0.932 408 T HN 0.440 nan 8.240 nan 0.000 0.518 409 V N 3.944 123.921 119.914 0.105 0.000 2.443 409 V HA 0.379 4.499 4.120 0.000 0.000 0.293 409 V C 0.103 176.261 176.094 0.107 0.000 1.021 409 V CA -0.813 61.502 62.300 0.026 0.000 0.848 409 V CB 2.009 33.723 31.823 -0.181 0.000 0.998 409 V HN 0.963 nan 8.190 nan 0.000 0.424 410 T N 4.389 119.000 114.554 0.095 0.000 2.794 410 T HA 0.555 4.905 4.350 0.000 0.000 0.280 410 T C -0.253 174.536 174.700 0.149 0.000 0.987 410 T CA -0.388 61.804 62.100 0.154 0.000 0.993 410 T CB 1.707 70.690 68.868 0.191 0.000 0.939 410 T HN 0.325 nan 8.240 nan 0.000 0.449 411 V N 3.272 123.274 119.914 0.147 0.000 2.347 411 V HA 0.735 4.855 4.120 0.000 0.000 0.280 411 V C 0.085 176.242 176.094 0.106 0.000 1.021 411 V CA -0.346 62.018 62.300 0.107 0.000 0.847 411 V CB 1.073 32.945 31.823 0.082 0.000 0.990 411 V HN 0.951 nan 8.190 nan 0.000 0.444 412 S N 2.851 118.606 115.700 0.091 0.000 2.552 412 S HA 0.397 4.867 4.470 0.000 0.000 0.272 412 S C 0.506 175.063 174.600 -0.072 0.000 1.150 412 S CA 0.125 58.328 58.200 0.004 0.000 0.849 412 S CB 2.148 65.369 63.200 0.035 0.000 1.113 412 S HN 0.864 nan 8.310 nan 0.000 0.458 413 S N 1.888 117.498 115.700 -0.150 0.000 2.540 413 S HA 0.509 4.979 4.470 0.000 0.000 0.218 413 S C 0.840 175.295 174.600 -0.241 0.000 0.977 413 S CA 0.187 58.302 58.200 -0.142 0.000 0.918 413 S CB -0.069 63.069 63.200 -0.104 0.000 0.806 413 S HN 1.170 nan 8.310 nan 0.000 0.496 414 A N 2.068 124.599 122.820 -0.482 0.000 2.466 414 A HA 0.407 4.727 4.320 0.000 0.000 0.238 414 A C 0.317 177.596 177.584 -0.508 0.000 1.074 414 A CA -0.091 51.535 52.037 -0.685 0.000 0.774 414 A CB 0.223 18.399 19.000 -1.373 0.000 1.015 414 A HN 0.502 nan 8.150 nan 0.000 0.498 415 K N 0.491 120.750 120.400 -0.234 0.000 2.123 415 K HA 0.412 4.732 4.320 0.000 0.000 0.248 415 K C -0.239 176.479 176.600 0.197 0.000 0.969 415 K CA -0.524 55.765 56.287 0.004 0.000 0.882 415 K CB 1.199 33.705 32.500 0.010 0.000 1.080 415 K HN 0.683 nan 8.250 nan 0.000 0.441 416 T N 2.126 116.849 114.554 0.282 0.000 2.866 416 T HA 0.031 4.381 4.350 0.000 0.000 0.293 416 T C -0.289 174.580 174.700 0.283 0.000 1.005 416 T CA 0.475 62.784 62.100 0.348 0.000 1.162 416 T CB 0.050 69.047 68.868 0.215 0.000 0.968 416 T HN 0.438 nan 8.240 nan 0.000 0.530 417 T N 2.709 117.478 114.554 0.358 0.000 3.011 417 T HA 0.580 4.930 4.350 0.000 0.000 0.303 417 T C 0.028 174.850 174.700 0.203 0.000 0.997 417 T CA -0.731 61.510 62.100 0.235 0.000 1.007 417 T CB 1.412 70.390 68.868 0.182 0.000 1.017 417 T HN 0.761 nan 8.240 nan 0.000 0.443 418 A N 5.225 128.134 122.820 0.148 0.000 2.407 418 A HA 0.659 4.979 4.320 0.000 0.000 0.248 418 A C -2.058 175.504 177.584 -0.036 0.000 1.082 418 A CA -1.121 50.954 52.037 0.064 0.000 0.785 418 A CB -0.213 18.841 19.000 0.090 0.000 1.020 418 A HN 0.545 nan 8.150 nan 0.000 0.489 419 P HA 0.241 nan 4.420 nan 0.000 0.276 419 P C -0.526 176.698 177.300 -0.128 0.000 1.244 419 P CA -0.263 62.784 63.100 -0.089 0.000 0.801 419 P CB 1.095 32.666 31.700 -0.216 0.000 1.006 420 S N 0.239 115.835 115.700 -0.173 0.000 2.489 420 S HA 0.399 4.869 4.470 0.000 0.000 0.291 420 S C -0.157 174.103 174.600 -0.566 0.000 1.151 420 S CA -0.571 57.410 58.200 -0.365 0.000 1.082 420 S CB 0.724 63.680 63.200 -0.407 0.000 1.019 420 S HN 0.204 nan 8.310 nan 0.000 0.492 421 V N 4.513 124.089 119.914 -0.564 0.000 2.409 421 V HA 0.453 4.573 4.120 0.000 0.000 0.291 421 V C -1.444 174.404 176.094 -0.411 0.000 1.020 421 V CA -0.665 61.379 62.300 -0.427 0.000 0.848 421 V CB 0.766 32.450 31.823 -0.233 0.000 0.990 421 V HN 0.774 nan 8.190 nan 0.000 0.430 422 Y N 5.851 126.157 120.300 0.009 0.000 2.393 422 Y HA 0.583 5.133 4.550 0.000 0.000 0.341 422 Y C -2.206 173.715 175.900 0.036 0.000 0.988 422 Y CA -3.297 54.817 58.100 0.024 0.000 1.078 422 Y CB 1.903 40.382 38.460 0.031 0.000 1.203 422 Y HN 0.410 nan 8.280 nan 0.000 0.453 423 P HA 0.281 nan 4.420 nan 0.000 0.279 423 P C -1.013 176.376 177.300 0.148 0.000 1.239 423 P CA -0.167 63.032 63.100 0.165 0.000 0.789 423 P CB 1.544 33.334 31.700 0.151 0.000 0.933 424 L N 2.518 123.823 121.223 0.136 0.000 2.316 424 L HA 0.679 5.019 4.340 0.000 0.000 0.280 424 L C 0.208 177.090 176.870 0.020 0.000 1.006 424 L CA -0.587 54.305 54.840 0.086 0.000 0.836 424 L CB 1.526 43.646 42.059 0.101 0.000 1.221 424 L HN 0.423 nan 8.230 nan 0.000 0.418 425 A N 4.917 127.745 122.820 0.013 0.000 2.454 425 A HA 0.933 5.253 4.320 0.000 0.000 0.302 425 A C -2.502 175.086 177.584 0.007 0.000 1.079 425 A CA -1.318 50.700 52.037 -0.032 0.000 0.731 425 A CB 1.169 20.207 19.000 0.064 0.000 1.299 425 A HN 0.489 nan 8.150 nan 0.000 0.413 426 P HA 0.159 nan 4.420 nan 0.000 0.266 426 P C -0.109 177.230 177.300 0.064 0.000 1.193 426 P CA 0.006 63.128 63.100 0.037 0.000 0.770 426 P CB 0.221 31.957 31.700 0.059 0.000 0.836 427 V N 2.886 122.827 119.914 0.045 0.000 2.539 427 V HA -0.122 3.998 4.120 0.000 0.000 0.300 427 V C 1.233 177.359 176.094 0.054 0.000 1.019 427 V CA 0.181 62.506 62.300 0.042 0.000 1.160 427 V CB -1.387 30.452 31.823 0.028 0.000 0.901 427 V HN 0.946 nan 8.190 nan 0.000 0.481 428 C N 3.645 122.978 119.300 0.056 0.000 4.356 428 C HA -0.144 4.316 4.460 0.000 0.000 0.296 428 C C 1.706 176.740 174.990 0.074 0.000 1.424 428 C CA 0.624 59.675 59.018 0.056 0.000 2.000 428 C CB -2.431 25.333 27.740 0.039 0.000 1.262 428 C HN 2.143 nan 8.230 nan 0.000 0.789 429 G N 0.111 108.980 108.800 0.115 0.000 2.179 429 G HA2 -0.231 3.729 3.960 0.000 0.000 0.257 429 G HA3 -0.231 3.729 3.960 0.000 0.000 0.257 429 G C -0.225 174.763 174.900 0.146 0.000 1.010 429 G CA 0.703 45.898 45.100 0.159 0.000 0.736 429 G HN 0.705 nan 8.290 nan 0.000 0.513 430 D N -0.468 120.006 120.400 0.124 0.000 2.380 430 D HA 0.660 5.300 4.640 0.000 0.000 0.254 430 D C 0.736 177.120 176.300 0.141 0.000 1.288 430 D CA 0.988 55.049 54.000 0.102 0.000 1.008 430 D CB 0.436 41.276 40.800 0.068 0.000 1.099 430 D HN 0.088 nan 8.370 nan 0.000 0.537 431 T N -0.078 114.533 114.554 0.095 0.000 4.325 431 T HA 0.213 4.563 4.350 0.000 0.000 0.338 431 T C -1.396 173.341 174.700 0.062 0.000 0.768 431 T CA -0.616 61.544 62.100 0.100 0.000 0.932 431 T CB 0.490 69.432 68.868 0.124 0.000 1.207 431 T HN 0.187 nan 8.240 nan 0.000 0.457 432 T N 2.570 117.154 114.554 0.049 0.000 2.786 432 T HA 0.783 5.133 4.350 0.000 0.000 0.283 432 T C 0.615 175.333 174.700 0.030 0.000 0.992 432 T CA 0.387 62.507 62.100 0.034 0.000 0.954 432 T CB 1.434 70.318 68.868 0.026 0.000 0.934 432 T HN 1.245 nan 8.240 nan 0.000 0.440 433 G N 2.400 111.216 108.800 0.027 0.000 2.660 433 G HA2 -0.187 3.773 3.960 0.000 0.000 0.247 433 G HA3 -0.187 3.773 3.960 0.000 0.000 0.247 433 G C 0.776 175.691 174.900 0.026 0.000 1.328 433 G CA -0.127 44.986 45.100 0.023 0.000 0.884 433 G HN 1.024 nan 8.290 nan 0.000 0.531 434 S N -1.138 114.574 115.700 0.021 0.000 2.527 434 S HA 0.481 4.951 4.470 0.000 0.000 0.222 434 S C 1.111 175.726 174.600 0.024 0.000 0.985 434 S CA 1.378 59.591 58.200 0.021 0.000 0.921 434 S CB 0.036 63.244 63.200 0.014 0.000 0.772 434 S HN 2.257 nan 8.310 nan 0.000 0.529 435 S N -0.028 115.685 115.700 0.022 0.000 2.570 435 S HA 0.754 5.224 4.470 0.000 0.000 0.286 435 S C -1.100 173.510 174.600 0.017 0.000 1.099 435 S CA -0.663 57.546 58.200 0.016 0.000 0.913 435 S CB 2.079 65.279 63.200 -0.000 0.000 1.085 435 S HN 0.464 nan 8.310 nan 0.000 0.480 436 V N 1.969 121.885 119.914 0.003 0.000 2.709 436 V HA 0.752 4.872 4.120 0.000 0.000 0.308 436 V C -0.918 175.111 176.094 -0.109 0.000 1.062 436 V CA -0.102 62.185 62.300 -0.022 0.000 0.901 436 V CB 2.171 34.020 31.823 0.044 0.000 1.003 436 V HN 1.119 nan 8.190 nan 0.000 0.425 437 T N 7.940 122.420 114.554 -0.124 0.000 2.797 437 T HA 0.673 5.023 4.350 0.000 0.000 0.279 437 T C -0.430 174.128 174.700 -0.237 0.000 0.991 437 T CA -0.187 61.816 62.100 -0.163 0.000 0.979 437 T CB 1.027 69.849 68.868 -0.077 0.000 0.943 437 T HN 0.560 nan 8.240 nan 0.000 0.444 438 L N 1.563 122.582 121.223 -0.339 0.000 2.256 438 L HA 0.971 5.311 4.340 0.000 0.000 0.261 438 L C 0.629 177.385 176.870 -0.190 0.000 1.022 438 L CA -0.998 53.629 54.840 -0.354 0.000 0.828 438 L CB 2.099 43.807 42.059 -0.585 0.000 1.374 438 L HN 0.796 nan 8.230 nan 0.000 0.436 439 G N -1.095 107.720 108.800 0.026 0.000 2.687 439 G HA2 0.537 4.497 3.960 0.000 0.000 0.291 439 G HA3 0.537 4.497 3.960 0.000 0.000 0.291 439 G C -2.327 172.845 174.900 0.453 0.000 1.420 439 G CA -0.371 44.892 45.100 0.272 0.000 0.796 439 G HN 0.633 nan 8.290 nan 0.000 0.485 440 c N 0.225 119.064 118.600 0.398 0.000 2.642 440 c HA 0.711 5.281 4.570 0.000 0.000 0.344 440 c C -1.228 172.950 174.090 0.147 0.000 1.110 440 c CA -0.697 55.746 56.329 0.191 0.000 1.298 440 c CB 0.337 42.804 42.510 -0.071 0.000 1.827 440 c HN 0.847 nan 8.230 nan 0.000 0.467 441 L N 7.013 128.317 121.223 0.134 0.000 2.287 441 L HA 0.750 5.090 4.340 0.000 0.000 0.287 441 L C -0.690 176.217 176.870 0.062 0.000 1.022 441 L CA 0.060 54.986 54.840 0.143 0.000 0.814 441 L CB 1.570 43.762 42.059 0.222 0.000 1.217 441 L HN 0.524 nan 8.230 nan 0.000 0.420 442 V N 5.774 125.726 119.914 0.063 0.000 2.311 442 V HA 0.495 4.615 4.120 0.000 0.000 0.275 442 V C -0.049 176.137 176.094 0.152 0.000 1.022 442 V CA -0.648 61.663 62.300 0.019 0.000 0.830 442 V CB 0.994 32.807 31.823 -0.016 0.000 1.012 442 V HN 0.766 nan 8.190 nan 0.000 0.452 443 K N 3.111 123.558 120.400 0.079 0.000 2.375 443 K HA 0.656 4.976 4.320 0.000 0.000 0.249 443 K C 0.623 177.294 176.600 0.117 0.000 0.942 443 K CA 0.052 56.418 56.287 0.132 0.000 0.806 443 K CB 1.880 34.473 32.500 0.154 0.000 1.227 443 K HN 0.904 nan 8.250 nan 0.000 0.430 444 G N 2.914 111.762 108.800 0.080 0.000 2.272 444 G HA2 -0.269 3.691 3.960 0.000 0.000 0.280 444 G HA3 -0.269 3.691 3.960 0.000 0.000 0.280 444 G C -0.793 174.162 174.900 0.092 0.000 1.067 444 G CA 0.954 46.081 45.100 0.045 0.000 0.902 444 G HN 0.627 nan 8.290 nan 0.000 0.500 445 Y N -2.136 118.184 120.300 0.034 0.000 2.528 445 Y HA 0.884 5.434 4.550 0.000 0.000 0.335 445 Y C -0.468 175.582 175.900 0.251 0.000 1.093 445 Y CA -3.092 54.996 58.100 -0.020 0.000 1.134 445 Y CB 1.564 39.824 38.460 -0.334 0.000 1.253 445 Y HN 0.468 nan 8.280 nan 0.000 0.478 446 F N 3.467 123.574 119.950 0.262 0.000 2.654 446 F HA 0.601 5.128 4.527 0.000 0.000 0.314 446 F C -3.059 172.998 175.800 0.430 0.000 1.116 446 F CA -1.942 56.266 58.000 0.347 0.000 1.017 446 F CB 2.308 41.421 39.000 0.189 0.000 1.285 446 F HN 0.464 nan 8.300 nan 0.000 0.448 447 P HA 0.289 nan 4.420 nan 0.000 0.310 447 P C -1.087 176.117 177.300 -0.159 0.000 1.309 447 P CA -0.300 62.269 63.100 -0.884 0.000 0.769 447 P CB 1.384 32.498 31.700 -0.977 0.000 1.327 448 E N 0.092 120.035 120.200 -0.429 0.000 2.374 448 E HA 0.260 4.610 4.350 0.000 0.000 0.260 448 E C -1.719 174.801 176.600 -0.134 0.000 1.101 448 E CA -1.152 55.100 56.400 -0.246 0.000 0.907 448 E CB -0.017 29.387 29.700 -0.493 0.000 1.014 448 E HN 0.459 nan 8.360 nan 0.000 0.427 449 P HA 0.350 nan 4.420 nan 0.000 0.310 449 P C -1.221 176.068 177.300 -0.017 0.000 1.292 449 P CA -0.556 62.525 63.100 -0.031 0.000 0.861 449 P CB 1.314 32.975 31.700 -0.065 0.000 1.337 450 V N -3.947 115.900 119.914 -0.112 0.000 3.040 450 V HA 0.868 4.988 4.120 0.000 0.000 0.312 450 V C -0.512 175.500 176.094 -0.137 0.000 1.115 450 V CA -0.772 61.414 62.300 -0.190 0.000 0.998 450 V CB 1.238 32.774 31.823 -0.478 0.000 1.042 450 V HN 0.801 nan 8.190 nan 0.000 0.433 451 T N 1.385 115.862 114.554 -0.130 0.000 2.824 451 T HA 0.761 5.111 4.350 0.000 0.000 0.282 451 T C -0.866 173.753 174.700 -0.134 0.000 0.993 451 T CA -0.464 61.572 62.100 -0.106 0.000 0.967 451 T CB 1.482 70.299 68.868 -0.084 0.000 0.960 451 T HN 1.123 nan 8.240 nan 0.000 0.441 452 L N 3.564 124.707 121.223 -0.133 0.000 2.362 452 L HA 0.816 5.156 4.340 0.000 0.000 0.275 452 L C -0.320 176.436 176.870 -0.191 0.000 0.998 452 L CA -0.330 54.390 54.840 -0.199 0.000 0.820 452 L CB 1.998 43.930 42.059 -0.213 0.000 1.270 452 L HN 1.129 nan 8.230 nan 0.000 0.415 453 T N -0.744 113.655 114.554 -0.259 0.000 2.901 453 T HA 0.575 4.925 4.350 0.000 0.000 0.293 453 T C -1.366 173.148 174.700 -0.310 0.000 1.084 453 T CA -0.630 61.369 62.100 -0.168 0.000 1.008 453 T CB 1.274 70.099 68.868 -0.073 0.000 1.170 453 T HN 0.549 nan 8.240 nan 0.000 0.509 454 W N 0.913 122.200 121.300 -0.021 0.000 2.532 454 W HA 0.551 5.211 4.660 0.000 0.000 0.321 454 W C 0.032 176.547 176.519 -0.006 0.000 1.037 454 W CA -0.357 56.979 57.345 -0.015 0.000 1.220 454 W CB 1.007 30.453 29.460 -0.023 0.000 1.361 454 W HN 0.811 nan 8.180 nan 0.000 0.468 455 N N 1.925 120.755 118.700 0.217 0.000 2.727 455 N HA -0.242 4.498 4.740 0.000 0.000 0.249 455 N C 0.228 175.787 175.510 0.081 0.000 1.048 455 N CA 1.661 54.795 53.050 0.138 0.000 0.714 455 N CB -1.632 36.945 38.487 0.150 0.000 0.959 455 N HN 0.522 nan 8.380 nan 0.000 0.544 456 S N -3.003 112.723 115.700 0.042 0.000 3.521 456 S HA -0.163 4.307 4.470 0.000 0.000 0.328 456 S C 1.386 176.001 174.600 0.025 0.000 1.165 456 S CA 1.817 60.027 58.200 0.016 0.000 0.941 456 S CB -1.533 61.675 63.200 0.014 0.000 0.951 456 S HN 1.635 nan 8.310 nan 0.000 0.539 457 G N -0.791 108.038 108.800 0.049 0.000 2.213 457 G HA2 -0.304 3.656 3.960 0.000 0.000 0.236 457 G HA3 -0.304 3.656 3.960 0.000 0.000 0.236 457 G C 0.738 175.671 174.900 0.054 0.000 0.991 457 G CA 0.551 45.681 45.100 0.049 0.000 0.629 457 G HN 0.833 nan 8.290 nan 0.000 0.517 458 S N -0.720 115.015 115.700 0.060 0.000 2.515 458 S HA 0.246 4.716 4.470 0.000 0.000 0.231 458 S C 0.583 175.216 174.600 0.055 0.000 0.987 458 S CA 1.004 59.234 58.200 0.050 0.000 0.936 458 S CB 0.107 63.336 63.200 0.048 0.000 0.766 458 S HN 0.678 nan 8.310 nan 0.000 0.528 459 L N 1.906 123.180 121.223 0.085 0.000 2.337 459 L HA 0.452 4.792 4.340 0.000 0.000 0.269 459 L C 0.590 177.502 176.870 0.070 0.000 1.018 459 L CA -0.055 54.824 54.840 0.065 0.000 0.876 459 L CB 0.872 42.985 42.059 0.089 0.000 1.236 459 L HN 0.030 nan 8.230 nan 0.000 0.436 460 S N 0.110 115.823 115.700 0.022 0.000 2.554 460 S HA 0.288 4.758 4.470 0.000 0.000 0.227 460 S C 0.698 175.275 174.600 -0.039 0.000 1.050 460 S CA -0.167 58.041 58.200 0.014 0.000 0.927 460 S CB 0.068 63.276 63.200 0.015 0.000 0.859 460 S HN 0.475 nan 8.310 nan 0.000 0.494 461 S N 1.125 116.789 115.700 -0.060 0.000 2.617 461 S HA 0.576 5.046 4.470 0.000 0.000 0.269 461 S C 1.131 175.645 174.600 -0.143 0.000 1.292 461 S CA 0.067 58.214 58.200 -0.089 0.000 1.010 461 S CB 0.571 63.731 63.200 -0.067 0.000 0.944 461 S HN 1.189 nan 8.310 nan 0.000 0.536 462 G N 0.170 108.866 108.800 -0.174 0.000 2.225 462 G HA2 -0.207 3.753 3.960 0.000 0.000 0.267 462 G HA3 -0.207 3.753 3.960 0.000 0.000 0.267 462 G C -0.121 174.587 174.900 -0.318 0.000 1.024 462 G CA 0.215 45.178 45.100 -0.227 0.000 0.784 462 G HN 0.622 nan 8.290 nan 0.000 0.507 463 V N 1.234 120.944 119.914 -0.340 0.000 2.483 463 V HA 0.610 4.730 4.120 0.000 0.000 0.295 463 V C -0.095 175.746 176.094 -0.422 0.000 1.035 463 V CA -0.972 61.153 62.300 -0.291 0.000 0.896 463 V CB 1.829 33.595 31.823 -0.096 0.000 0.986 463 V HN 0.374 nan 8.190 nan 0.000 0.447 464 H N 2.022 121.036 119.070 -0.094 0.000 2.970 464 H HA 0.411 4.967 4.556 0.000 0.000 0.315 464 H C -0.643 174.477 175.328 -0.347 0.000 0.992 464 H CA -0.360 55.516 56.048 -0.286 0.000 1.363 464 H CB 1.925 31.486 29.762 -0.335 0.000 1.532 464 H HN 0.551 nan 8.280 nan 0.000 0.514 465 T N 5.129 119.549 114.554 -0.223 0.000 2.772 465 T HA 0.331 4.681 4.350 0.000 0.000 0.288 465 T C 0.202 174.765 174.700 -0.228 0.000 0.994 465 T CA -0.505 61.538 62.100 -0.094 0.000 0.951 465 T CB 0.155 69.036 68.868 0.020 0.000 0.933 465 T HN 0.154 nan 8.240 nan 0.000 0.447 466 F N 3.295 123.313 119.950 0.114 0.000 2.371 466 F HA 0.446 4.973 4.527 0.000 0.000 0.329 466 F C -1.765 174.086 175.800 0.085 0.000 1.107 466 F CA -2.613 55.441 58.000 0.090 0.000 1.137 466 F CB -0.091 38.956 39.000 0.079 0.000 1.214 466 F HN 0.317 nan 8.300 nan 0.000 0.536 467 P HA 0.170 nan 4.420 nan 0.000 0.268 467 P C -0.870 176.548 177.300 0.197 0.000 1.205 467 P CA -0.231 62.973 63.100 0.173 0.000 0.771 467 P CB 0.480 32.267 31.700 0.145 0.000 0.858 468 A N 2.498 125.426 122.820 0.180 0.000 2.386 468 A HA 0.510 4.830 4.320 0.000 0.000 0.248 468 A C 0.134 177.846 177.584 0.214 0.000 1.082 468 A CA -0.124 52.043 52.037 0.216 0.000 0.789 468 A CB -0.010 19.131 19.000 0.235 0.000 1.025 468 A HN 0.471 nan 8.150 nan 0.000 0.490 469 V N -0.428 119.602 119.914 0.194 0.000 3.040 469 V HA 0.744 4.864 4.120 0.000 0.000 0.312 469 V C -0.715 175.414 176.094 0.058 0.000 1.115 469 V CA -1.196 61.184 62.300 0.133 0.000 0.998 469 V CB 1.535 33.401 31.823 0.073 0.000 1.042 469 V HN 0.740 nan 8.190 nan 0.000 0.433 470 L N 2.534 123.734 121.223 -0.039 0.000 2.290 470 L HA 0.563 4.903 4.340 0.000 0.000 0.284 470 L C 0.018 176.805 176.870 -0.138 0.000 1.078 470 L CA 0.482 55.191 54.840 -0.219 0.000 0.815 470 L CB 0.866 42.787 42.059 -0.230 0.000 1.162 470 L HN 0.995 nan 8.230 nan 0.000 0.435 471 Q N 2.432 122.136 119.800 -0.161 0.000 2.397 471 Q HA 0.304 4.644 4.340 0.000 0.000 0.260 471 Q C -0.332 175.602 176.000 -0.110 0.000 1.002 471 Q CA -0.272 55.473 55.803 -0.097 0.000 0.716 471 Q CB 0.922 29.625 28.738 -0.060 0.000 1.258 471 Q HN 0.726 nan 8.270 nan 0.000 0.477 472 S N 4.322 119.963 115.700 -0.098 0.000 3.608 472 S HA -0.179 4.291 4.470 0.000 0.000 0.382 472 S C -0.142 174.378 174.600 -0.132 0.000 0.945 472 S CA 1.103 59.246 58.200 -0.095 0.000 1.256 472 S CB -1.001 62.157 63.200 -0.069 0.000 0.913 472 S HN 1.048 nan 8.310 nan 0.000 0.518 473 D N -2.449 117.848 120.400 -0.172 0.000 2.653 473 D HA -0.208 4.432 4.640 0.000 0.000 0.184 473 D C 0.084 176.210 176.300 -0.290 0.000 0.993 473 D CA 1.839 55.703 54.000 -0.227 0.000 1.027 473 D CB -0.929 39.742 40.800 -0.215 0.000 1.089 473 D HN 0.601 nan 8.370 nan 0.000 0.447 474 L N 0.100 121.166 121.223 -0.262 0.000 2.330 474 L HA 0.488 4.828 4.340 0.000 0.000 0.271 474 L C 0.150 176.772 176.870 -0.413 0.000 1.013 474 L CA -1.072 53.616 54.840 -0.252 0.000 0.816 474 L CB 0.948 42.940 42.059 -0.110 0.000 1.287 474 L HN -0.207 nan 8.230 nan 0.000 0.435 475 Y N 0.030 120.116 120.300 -0.358 0.000 2.304 475 Y HA 0.422 4.972 4.550 0.000 0.000 0.327 475 Y C 0.435 176.020 175.900 -0.526 0.000 1.209 475 Y CA -0.164 57.599 58.100 -0.562 0.000 1.299 475 Y CB 1.435 39.293 38.460 -1.003 0.000 1.249 475 Y HN 0.406 nan 8.280 nan 0.000 0.519 476 T N 4.515 119.051 114.554 -0.031 0.000 2.916 476 T HA 0.625 4.976 4.350 0.000 0.000 0.298 476 T C -1.439 173.387 174.700 0.209 0.000 1.031 476 T CA -0.745 61.426 62.100 0.117 0.000 0.993 476 T CB 1.260 70.173 68.868 0.075 0.000 1.045 476 T HN 0.611 nan 8.240 nan 0.000 0.454 477 L N 1.935 123.321 121.223 0.272 0.000 2.469 477 L HA 0.917 5.257 4.340 0.000 0.000 0.256 477 L C -1.128 175.866 176.870 0.207 0.000 1.006 477 L CA -0.518 54.471 54.840 0.247 0.000 0.832 477 L CB 2.158 44.387 42.059 0.285 0.000 1.421 477 L HN 0.812 nan 8.230 nan 0.000 0.410 478 S N 1.233 117.079 115.700 0.244 0.000 2.627 478 S HA 0.829 5.299 4.470 0.000 0.000 0.283 478 S C -0.979 173.861 174.600 0.400 0.000 1.127 478 S CA -0.592 57.762 58.200 0.257 0.000 0.863 478 S CB 1.783 65.093 63.200 0.183 0.000 1.121 478 S HN 0.832 nan 8.310 nan 0.000 0.479 479 S N 0.660 116.591 115.700 0.385 0.000 2.548 479 S HA 0.765 5.235 4.470 0.000 0.000 0.276 479 S C -0.928 173.982 174.600 0.517 0.000 1.129 479 S CA -0.364 58.110 58.200 0.456 0.000 0.931 479 S CB 1.317 64.760 63.200 0.405 0.000 1.068 479 S HN 1.512 nan 8.310 nan 0.000 0.480 480 S N 2.487 118.432 115.700 0.409 0.000 2.532 480 S HA 0.857 5.328 4.470 0.000 0.000 0.301 480 S C -0.915 173.634 174.600 -0.086 0.000 1.083 480 S CA -0.740 57.578 58.200 0.196 0.000 1.025 480 S CB 1.579 64.921 63.200 0.237 0.000 1.056 480 S HN 1.125 nan 8.310 nan 0.000 0.494 481 V N 1.869 121.525 119.914 -0.430 0.000 2.686 481 V HA 0.714 4.834 4.120 0.000 0.000 0.306 481 V C -1.089 174.747 176.094 -0.430 0.000 1.065 481 V CA -0.114 61.805 62.300 -0.635 0.000 0.894 481 V CB 2.153 33.153 31.823 -1.372 0.000 1.004 481 V HN 1.139 nan 8.190 nan 0.000 0.424 482 T N 6.448 120.829 114.554 -0.289 0.000 2.792 482 T HA 0.708 5.059 4.350 0.000 0.000 0.280 482 T C -0.441 174.161 174.700 -0.163 0.000 0.990 482 T CA -0.302 61.685 62.100 -0.190 0.000 0.960 482 T CB 1.321 70.129 68.868 -0.100 0.000 0.939 482 T HN 1.108 nan 8.240 nan 0.000 0.439 483 V N 0.322 120.158 119.914 -0.130 0.000 3.141 483 V HA 0.877 4.997 4.120 0.000 0.000 0.312 483 V C 0.267 176.349 176.094 -0.019 0.000 1.157 483 V CA -1.323 60.934 62.300 -0.072 0.000 1.041 483 V CB 1.402 33.189 31.823 -0.059 0.000 1.071 483 V HN 0.893 nan 8.190 nan 0.000 0.441 484 T N -0.416 114.141 114.554 0.005 0.000 2.919 484 T HA 0.216 4.566 4.350 0.000 0.000 0.302 484 T C 1.338 176.072 174.700 0.057 0.000 1.031 484 T CA 0.354 62.467 62.100 0.023 0.000 1.127 484 T CB 0.884 69.763 68.868 0.019 0.000 0.952 484 T HN 1.696 nan 8.240 nan 0.000 0.540 485 S N 1.329 117.065 115.700 0.060 0.000 2.493 485 S HA -0.148 4.322 4.470 0.000 0.000 0.243 485 S C 1.890 176.537 174.600 0.078 0.000 0.991 485 S CA 0.761 59.015 58.200 0.090 0.000 0.957 485 S CB -0.914 62.327 63.200 0.069 0.000 0.756 485 S HN 0.971 nan 8.310 nan 0.000 0.521 486 S N -0.052 115.680 115.700 0.053 0.000 2.558 486 S HA 0.094 4.564 4.470 0.000 0.000 0.217 486 S C 1.390 176.015 174.600 0.042 0.000 0.975 486 S CA 0.444 58.665 58.200 0.034 0.000 0.912 486 S CB -0.481 62.732 63.200 0.021 0.000 0.776 486 S HN 0.499 nan 8.310 nan 0.000 0.526 487 T N 0.128 114.727 114.554 0.076 0.000 3.010 487 T HA 0.191 4.541 4.350 0.000 0.000 0.252 487 T C -0.282 174.515 174.700 0.161 0.000 1.047 487 T CA 0.282 62.439 62.100 0.095 0.000 1.140 487 T CB -0.023 68.899 68.868 0.090 0.000 0.885 487 T HN 0.644 nan 8.240 nan 0.000 0.464 488 W N 2.783 124.075 121.300 -0.014 0.000 2.819 488 W HA 0.445 5.106 4.660 0.000 0.000 0.337 488 W C -2.289 174.228 176.519 -0.003 0.000 1.077 488 W CA -2.204 55.136 57.345 -0.008 0.000 1.226 488 W CB 1.658 31.108 29.460 -0.017 0.000 1.419 488 W HN -0.217 nan 8.180 nan 0.000 0.502 489 P HA -0.068 nan 4.420 nan 0.000 0.249 489 P C 1.219 178.199 177.300 -0.534 0.000 1.229 489 P CA 1.102 63.386 63.100 -1.358 0.000 0.788 489 P CB 0.128 30.930 31.700 -1.496 0.000 1.072 490 S N -0.674 114.869 115.700 -0.262 0.000 2.392 490 S HA -0.216 4.254 4.470 0.000 0.000 0.232 490 S C 1.150 175.702 174.600 -0.080 0.000 1.041 490 S CA 0.750 58.870 58.200 -0.134 0.000 1.026 490 S CB -0.897 62.262 63.200 -0.067 0.000 0.845 490 S HN 0.384 nan 8.310 nan 0.000 0.465 491 Q N 1.687 121.470 119.800 -0.029 0.000 2.312 491 Q HA 0.466 4.806 4.340 0.000 0.000 0.263 491 Q C -0.692 175.374 176.000 0.109 0.000 0.995 491 Q CA -0.698 55.129 55.803 0.040 0.000 0.853 491 Q CB 1.792 30.573 28.738 0.073 0.000 1.300 491 Q HN 0.499 nan 8.270 nan 0.000 0.448 492 S N 1.608 117.375 115.700 0.111 0.000 2.572 492 S HA 0.440 4.910 4.470 0.000 0.000 0.279 492 S C -0.089 174.668 174.600 0.261 0.000 1.341 492 S CA -0.589 57.724 58.200 0.188 0.000 1.043 492 S CB 0.735 64.013 63.200 0.129 0.000 0.887 492 S HN 0.453 nan 8.310 nan 0.000 0.516 493 I N 2.013 122.795 120.570 0.353 0.000 2.447 493 I HA 0.561 4.731 4.170 0.000 0.000 0.287 493 I C -0.097 176.215 176.117 0.325 0.000 1.023 493 I CA -0.485 60.999 61.300 0.308 0.000 1.083 493 I CB 1.220 39.343 38.000 0.205 0.000 1.245 493 I HN 0.997 nan 8.210 nan 0.000 0.434 494 T N 3.607 118.344 114.554 0.306 0.000 2.861 494 T HA 0.344 4.694 4.350 0.000 0.000 0.287 494 T C -0.579 174.164 174.700 0.071 0.000 1.003 494 T CA -0.342 61.874 62.100 0.194 0.000 0.977 494 T CB 1.512 70.443 68.868 0.104 0.000 0.996 494 T HN 0.857 nan 8.240 nan 0.000 0.448 495 c N 4.254 122.754 118.600 -0.167 0.000 2.347 495 c HA 0.565 5.135 4.570 0.000 0.000 0.353 495 c C -0.191 173.683 174.090 -0.360 0.000 1.273 495 c CA -0.703 55.253 56.329 -0.621 0.000 1.861 495 c CB -1.578 40.517 42.510 -0.692 0.000 2.420 495 c HN 0.931 nan 8.230 nan 0.000 0.542 496 N N 3.880 122.358 118.700 -0.370 0.000 2.417 496 N HA 0.609 5.349 4.740 0.000 0.000 0.274 496 N C -1.404 173.961 175.510 -0.241 0.000 0.987 496 N CA -0.548 52.367 53.050 -0.225 0.000 0.912 496 N CB 1.810 40.207 38.487 -0.150 0.000 1.177 496 N HN 0.416 nan 8.380 nan 0.000 0.490 497 V N 1.074 120.870 119.914 -0.197 0.000 2.444 497 V HA 0.782 4.902 4.120 0.000 0.000 0.294 497 V C -0.403 175.605 176.094 -0.144 0.000 1.022 497 V CA -0.827 61.356 62.300 -0.195 0.000 0.850 497 V CB 1.299 32.988 31.823 -0.223 0.000 0.992 497 V HN 0.813 nan 8.190 nan 0.000 0.426 498 A N 3.196 125.939 122.820 -0.128 0.000 2.330 498 A HA 0.710 5.030 4.320 0.000 0.000 0.327 498 A C -0.545 177.006 177.584 -0.055 0.000 1.155 498 A CA -0.476 51.511 52.037 -0.083 0.000 0.803 498 A CB 0.681 19.634 19.000 -0.078 0.000 1.208 498 A HN 0.988 nan 8.150 nan 0.000 0.477 499 H N 4.289 123.268 119.070 -0.152 0.000 2.791 499 H HA 0.272 4.828 4.556 0.000 0.000 0.272 499 H C -2.276 172.995 175.328 -0.096 0.000 1.188 499 H CA -1.894 54.060 56.048 -0.157 0.000 1.436 499 H CB 1.538 31.205 29.762 -0.158 0.000 1.467 499 H HN 0.386 nan 8.280 nan 0.000 0.500 500 P HA -0.213 nan 4.420 nan 0.000 0.216 500 P C 1.419 178.542 177.300 -0.295 0.000 1.157 500 P CA 2.199 65.165 63.100 -0.224 0.000 0.880 500 P CB 0.183 31.778 31.700 -0.174 0.000 0.791 501 A N -0.407 122.118 122.820 -0.492 0.000 2.024 501 A HA -0.176 4.144 4.320 0.000 0.000 0.220 501 A C 2.085 179.519 177.584 -0.250 0.000 1.164 501 A CA 2.252 54.065 52.037 -0.374 0.000 0.643 501 A CB -1.313 17.450 19.000 -0.395 0.000 0.806 501 A HN 0.380 nan 8.150 nan 0.000 0.451 502 S N -2.622 112.911 115.700 -0.278 0.000 2.554 502 S HA 0.299 4.769 4.470 0.000 0.000 0.226 502 S C 0.535 175.127 174.600 -0.013 0.000 0.980 502 S CA 0.720 58.911 58.200 -0.016 0.000 0.939 502 S CB -0.227 63.104 63.200 0.220 0.000 0.832 502 S HN 0.724 nan 8.310 nan 0.000 0.486 503 S N 1.490 117.151 115.700 -0.066 0.000 3.641 503 S HA -0.134 4.336 4.470 0.000 0.000 0.346 503 S C 0.333 174.922 174.600 -0.018 0.000 1.074 503 S CA 1.012 59.186 58.200 -0.043 0.000 1.026 503 S CB -2.494 60.689 63.200 -0.028 0.000 0.908 503 S HN 1.149 nan 8.310 nan 0.000 0.479 504 T N -1.607 112.945 114.554 -0.003 0.000 2.912 504 T HA 0.776 5.126 4.350 0.000 0.000 0.288 504 T C -0.826 173.866 174.700 -0.014 0.000 1.030 504 T CA -0.915 61.189 62.100 0.006 0.000 1.020 504 T CB 2.548 71.436 68.868 0.034 0.000 1.056 504 T HN 0.310 nan 8.240 nan 0.000 0.480 505 K N 1.487 121.870 120.400 -0.028 0.000 2.616 505 K HA 0.549 4.869 4.320 0.000 0.000 0.255 505 K C -1.300 175.270 176.600 -0.051 0.000 0.995 505 K CA -0.763 55.496 56.287 -0.048 0.000 0.860 505 K CB 1.616 34.088 32.500 -0.047 0.000 1.264 505 K HN 0.815 nan 8.250 nan 0.000 0.451 506 V N -0.491 119.380 119.914 -0.071 0.000 2.864 506 V HA 0.700 4.820 4.120 0.000 0.000 0.314 506 V C -1.046 174.998 176.094 -0.083 0.000 1.073 506 V CA -0.721 61.538 62.300 -0.068 0.000 0.956 506 V CB 2.002 33.781 31.823 -0.073 0.000 1.023 506 V HN 0.642 nan 8.190 nan 0.000 0.435 507 D N 2.084 122.447 120.400 -0.061 0.000 2.256 507 D HA 0.642 5.282 4.640 0.000 0.000 0.246 507 D C -0.843 175.433 176.300 -0.040 0.000 1.042 507 D CA -0.299 53.666 54.000 -0.059 0.000 0.841 507 D CB 2.278 43.060 40.800 -0.030 0.000 1.223 507 D HN 0.726 nan 8.370 nan 0.000 0.470 508 K N 1.559 121.932 120.400 -0.046 0.000 2.579 508 K HA 0.202 4.522 4.320 0.000 0.000 0.250 508 K C -0.812 175.816 176.600 0.046 0.000 0.952 508 K CA -0.686 55.600 56.287 -0.002 0.000 0.857 508 K CB 1.096 33.584 32.500 -0.018 0.000 1.123 508 K HN 0.164 nan 8.250 nan 0.000 0.433 509 K N 3.984 124.434 120.400 0.084 0.000 2.270 509 K HA 0.275 4.595 4.320 0.000 0.000 0.276 509 K C -0.242 176.469 176.600 0.185 0.000 1.023 509 K CA -0.479 55.893 56.287 0.142 0.000 0.955 509 K CB 0.570 33.148 32.500 0.131 0.000 0.975 509 K HN 0.430 nan 8.250 nan 0.000 0.471 510 I N 0.000 120.724 120.570 0.257 0.000 2.984 510 I HA 0.000 4.170 4.170 0.000 0.000 0.288 510 I CA 0.000 61.463 61.300 0.271 0.000 1.566 510 I CB 0.000 38.099 38.000 0.165 0.000 1.214 510 I HN 0.000 nan 8.210 nan 0.000 0.494