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 1oy5_1_B DATA FIRST_RESID 304 DATA SEQUENCE NPLRFFVLTI FPHIISCYSE YGIVKQAIKK GKVEVYPIDL REFAPKGQVD DATA SEQUENCE DVPYGGLPGM VLKPEPIYEA YDYVVENYGK PFVLITEPWG EKLNQKLVNE DATA SEQUENCE LSKKERIMII CGRYEGVDER VKKIVDMEIS LGDFILSGGE IVALAVIDAV DATA SEQUENCE SRVLPGVLSE PXXXXXXXXX XXXXXYPVYT RPREYRGMKV PEELLSGHHK DATA SEQUENCE LIELWKLWHR IENTVKKRPD LIPKDLTELE KD 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 304 N HA 0.000 nan 4.740 nan 0.000 0.220 304 N C 0.000 175.516 175.510 0.010 0.000 1.280 304 N CA 0.000 53.056 53.050 0.010 0.000 0.885 304 N CB 0.000 38.496 38.487 0.015 0.000 1.341 305 P HA -0.149 nan 4.420 nan 0.000 0.271 305 P C -0.558 176.722 177.300 -0.033 0.000 1.145 305 P CA 0.435 63.533 63.100 -0.003 0.000 0.751 305 P CB 0.314 32.024 31.700 0.017 0.000 0.742 306 L N 3.734 124.914 121.223 -0.072 0.000 2.410 306 L HA 0.163 4.503 4.340 0.000 0.000 0.273 306 L C 0.534 177.279 176.870 -0.209 0.000 1.144 306 L CA -0.019 54.720 54.840 -0.167 0.000 0.863 306 L CB 0.107 42.039 42.059 -0.211 0.000 1.140 306 L HN 0.367 nan 8.230 nan 0.000 0.463 307 R N 5.062 125.386 120.500 -0.292 0.000 2.437 307 R HA 0.440 4.780 4.340 0.000 0.000 0.310 307 R C -1.526 174.329 176.300 -0.743 0.000 0.955 307 R CA -0.574 55.300 56.100 -0.377 0.000 0.851 307 R CB 1.773 31.939 30.300 -0.222 0.000 1.161 307 R HN 0.383 nan 8.270 nan 0.000 0.446 308 F N 2.712 122.304 119.950 -0.595 0.000 2.469 308 F HA 0.455 4.982 4.527 0.000 0.000 0.332 308 F C -0.386 174.944 175.800 -0.782 0.000 1.103 308 F CA -0.682 57.016 58.000 -0.504 0.000 0.979 308 F CB 1.167 40.044 39.000 -0.206 0.000 1.137 308 F HN 0.325 nan 8.300 nan 0.000 0.463 309 F N 2.895 122.982 119.950 0.227 0.000 2.445 309 F HA 0.557 5.084 4.527 -0.000 0.000 0.348 309 F C -0.626 175.253 175.800 0.132 0.000 1.125 309 F CA -1.216 56.862 58.000 0.131 0.000 0.983 309 F CB 1.253 40.245 39.000 -0.013 0.000 1.198 309 F HN -0.028 nan 8.300 nan 0.000 0.436 310 V N 4.916 124.960 119.914 0.216 0.000 2.328 310 V HA 0.293 4.413 4.120 0.000 0.000 0.278 310 V C -0.427 175.733 176.094 0.110 0.000 1.021 310 V CA -0.646 61.728 62.300 0.123 0.000 0.838 310 V CB 1.325 33.179 31.823 0.052 0.000 0.999 310 V HN 0.525 nan 8.190 nan 0.000 0.447 311 L N 5.612 126.880 121.223 0.075 0.000 2.261 311 L HA 0.747 5.087 4.340 0.000 0.000 0.289 311 L C 0.124 176.998 176.870 0.005 0.000 1.059 311 L CA 1.078 55.942 54.840 0.040 0.000 0.816 311 L CB 0.948 43.008 42.059 0.001 0.000 1.191 311 L HN 0.894 nan 8.230 nan 0.000 0.431 312 T N 3.669 118.228 114.554 0.008 0.000 2.792 312 T HA 0.384 4.734 4.350 0.000 0.000 0.303 312 T C 0.811 175.458 174.700 -0.088 0.000 1.310 312 T CA -0.218 61.857 62.100 -0.041 0.000 1.007 312 T CB 0.742 69.613 68.868 0.005 0.000 1.335 312 T HN 0.510 nan 8.240 nan 0.000 0.504 313 I N -0.674 119.736 120.570 -0.266 0.000 3.728 313 I HA 0.474 4.644 4.170 0.000 0.000 0.307 313 I C -0.631 175.196 176.117 -0.483 0.000 1.276 313 I CA 0.102 61.147 61.300 -0.425 0.000 1.285 313 I CB -0.022 37.578 38.000 -0.667 0.000 1.038 313 I HN 0.251 nan 8.210 nan 0.000 0.445 314 F N 3.200 123.168 119.950 0.031 0.000 2.471 314 F HA 0.471 4.997 4.527 -0.001 0.000 0.318 314 F C -1.659 174.176 175.800 0.060 0.000 1.308 314 F CA -2.945 55.083 58.000 0.046 0.000 1.162 314 F CB 0.081 39.096 39.000 0.023 0.000 1.383 314 F HN -0.111 nan 8.300 nan 0.000 0.552 315 P HA -0.236 nan 4.420 nan 0.000 0.218 315 P C 1.705 179.116 177.300 0.184 0.000 1.149 315 P CA 1.669 64.868 63.100 0.165 0.000 0.817 315 P CB 0.072 31.860 31.700 0.146 0.000 0.785 316 H N 0.183 119.326 119.070 0.121 0.000 2.422 316 H HA -0.058 4.499 4.556 0.001 0.000 0.298 316 H C 1.984 177.365 175.328 0.089 0.000 1.098 316 H CA 0.940 57.044 56.048 0.093 0.000 1.315 316 H CB -0.155 29.658 29.762 0.085 0.000 1.382 316 H HN 0.074 nan 8.280 nan 0.000 0.523 317 I N 0.535 121.140 120.570 0.058 0.000 2.226 317 I HA -0.284 3.886 4.170 0.000 0.000 0.245 317 I C 2.220 178.334 176.117 -0.006 0.000 1.100 317 I CA 0.508 61.801 61.300 -0.011 0.000 1.374 317 I CB -0.113 37.907 38.000 0.034 0.000 1.057 317 I HN 0.233 nan 8.210 nan 0.000 0.413 318 I N 0.782 121.367 120.570 0.025 0.000 2.113 318 I HA -0.273 3.897 4.170 0.000 0.000 0.238 318 I C 2.885 179.016 176.117 0.023 0.000 1.070 318 I CA 2.065 63.377 61.300 0.019 0.000 1.332 318 I CB -1.764 36.250 38.000 0.023 0.000 1.044 318 I HN 0.314 nan 8.210 nan 0.000 0.402 319 S N -0.013 115.686 115.700 -0.001 0.000 2.419 319 S HA -0.213 4.258 4.470 0.000 0.000 0.233 319 S C 2.299 176.860 174.600 -0.064 0.000 1.016 319 S CA 1.185 59.371 58.200 -0.022 0.000 0.974 319 S CB -1.351 61.854 63.200 0.008 0.000 0.786 319 S HN 0.551 nan 8.310 nan 0.000 0.492 320 C N 0.489 119.708 119.300 -0.135 0.000 2.466 320 C HA 0.061 4.521 4.460 0.000 0.000 0.278 320 C C 2.335 177.368 174.990 0.072 0.000 1.288 320 C CA 0.747 59.699 59.018 -0.110 0.000 1.722 320 C CB -1.665 25.919 27.740 -0.260 0.000 2.017 320 C HN 0.695 nan 8.230 nan 0.000 0.488 321 Y N 1.379 121.666 120.300 -0.021 0.000 2.352 321 Y HA -0.036 4.514 4.550 -0.000 0.000 0.292 321 Y C 2.442 178.359 175.900 0.029 0.000 1.136 321 Y CA 1.952 60.066 58.100 0.023 0.000 1.227 321 Y CB -0.141 38.297 38.460 -0.037 0.000 0.991 321 Y HN 0.314 nan 8.280 nan 0.000 0.545 322 S N -0.029 115.703 115.700 0.053 0.000 2.607 322 S HA -0.055 4.415 4.470 0.000 0.000 0.224 322 S C 1.175 175.686 174.600 -0.149 0.000 0.969 322 S CA 0.594 58.776 58.200 -0.030 0.000 0.927 322 S CB -0.224 62.964 63.200 -0.020 0.000 0.772 322 S HN 0.538 nan 8.310 nan 0.000 0.533 323 E N -0.385 119.670 120.200 -0.242 0.000 2.474 323 E HA 0.158 4.508 4.350 0.000 0.000 0.195 323 E C -0.761 175.325 176.600 -0.855 0.000 1.039 323 E CA 0.189 56.271 56.400 -0.531 0.000 0.881 323 E CB 0.467 29.764 29.700 -0.671 0.000 0.970 323 E HN 0.487 nan 8.360 nan 0.000 0.486 324 Y N -0.798 119.374 120.300 -0.214 0.000 2.669 324 Y HA 0.517 5.067 4.550 -0.000 0.000 0.335 324 Y C 1.048 176.805 175.900 -0.239 0.000 1.116 324 Y CA -0.603 57.369 58.100 -0.214 0.000 1.081 324 Y CB 0.971 39.286 38.460 -0.242 0.000 1.297 324 Y HN 0.015 nan 8.280 nan 0.000 0.484 325 G N 0.756 109.559 108.800 0.006 0.000 2.564 325 G HA2 -0.284 3.676 3.960 0.000 0.000 0.273 325 G HA3 -0.284 3.676 3.960 0.000 0.000 0.273 325 G C 0.501 175.373 174.900 -0.047 0.000 1.242 325 G CA 0.225 45.297 45.100 -0.048 0.000 0.951 325 G HN 0.563 nan 8.290 nan 0.000 0.564 326 I N 0.402 120.952 120.570 -0.033 0.000 2.252 326 I HA -0.102 4.068 4.170 0.000 0.000 0.245 326 I C 3.177 179.290 176.117 -0.006 0.000 1.102 326 I CA 1.685 62.978 61.300 -0.010 0.000 1.385 326 I CB -1.759 36.246 38.000 0.010 0.000 1.064 326 I HN 0.317 nan 8.210 nan 0.000 0.414 327 V N 1.346 121.260 119.914 -0.001 0.000 2.343 327 V HA -0.283 3.837 4.120 0.000 0.000 0.247 327 V C 2.680 178.759 176.094 -0.025 0.000 1.051 327 V CA 1.895 64.205 62.300 0.017 0.000 1.036 327 V CB -0.743 31.124 31.823 0.073 0.000 0.654 327 V HN 0.434 nan 8.190 nan 0.000 0.451 328 K N -0.289 120.071 120.400 -0.067 0.000 2.063 328 K HA -0.285 4.035 4.320 0.000 0.000 0.208 328 K C 2.273 178.835 176.600 -0.064 0.000 1.048 328 K CA 2.110 58.342 56.287 -0.093 0.000 0.928 328 K CB -0.112 32.305 32.500 -0.139 0.000 0.713 328 K HN 0.529 nan 8.250 nan 0.000 0.442 329 Q N -0.333 119.440 119.800 -0.045 0.000 2.083 329 Q HA -0.099 4.241 4.340 0.000 0.000 0.198 329 Q C 1.929 177.918 176.000 -0.019 0.000 0.969 329 Q CA 1.324 57.108 55.803 -0.031 0.000 0.838 329 Q CB -0.117 28.607 28.738 -0.022 0.000 0.900 329 Q HN 0.435 nan 8.270 nan 0.000 0.436 330 A N 0.644 123.459 122.820 -0.008 0.000 1.908 330 A HA -0.192 4.128 4.320 0.000 0.000 0.218 330 A C 1.955 179.536 177.584 -0.004 0.000 1.181 330 A CA 1.336 53.376 52.037 0.004 0.000 0.627 330 A CB -0.657 18.358 19.000 0.025 0.000 0.818 330 A HN 0.460 nan 8.150 nan 0.000 0.445 331 I N -0.758 119.803 120.570 -0.016 0.000 2.163 331 I HA -0.250 3.920 4.170 0.000 0.000 0.240 331 I C 2.550 178.647 176.117 -0.033 0.000 1.081 331 I CA 1.796 63.078 61.300 -0.031 0.000 1.353 331 I CB -0.286 37.682 38.000 -0.054 0.000 1.054 331 I HN 0.342 nan 8.210 nan 0.000 0.407 332 K N 1.448 121.825 120.400 -0.038 0.000 2.113 332 K HA -0.223 4.097 4.320 0.000 0.000 0.208 332 K C 1.841 178.427 176.600 -0.022 0.000 1.047 332 K CA 1.632 57.898 56.287 -0.035 0.000 0.928 332 K CB 0.003 32.478 32.500 -0.040 0.000 0.716 332 K HN 0.236 nan 8.250 nan 0.000 0.446 333 K N -0.944 119.446 120.400 -0.017 0.000 2.525 333 K HA 0.013 4.333 4.320 0.000 0.000 0.192 333 K C 0.728 177.325 176.600 -0.006 0.000 1.029 333 K CA 0.560 56.841 56.287 -0.009 0.000 1.029 333 K CB 0.315 32.812 32.500 -0.006 0.000 0.814 333 K HN 0.484 nan 8.250 nan 0.000 0.503 334 G N 1.961 110.757 108.800 -0.007 0.000 2.147 334 G HA2 -0.258 3.703 3.960 0.000 0.000 0.244 334 G HA3 -0.258 3.703 3.960 0.000 0.000 0.244 334 G C 0.708 175.608 174.900 0.001 0.000 1.005 334 G CA 0.337 45.436 45.100 -0.002 0.000 0.713 334 G HN 0.167 nan 8.290 nan 0.000 0.515 335 K N -0.720 119.681 120.400 0.001 0.000 2.334 335 K HA 0.393 4.713 4.320 0.000 0.000 0.195 335 K C 1.130 177.731 176.600 0.002 0.000 1.045 335 K CA 1.216 57.504 56.287 0.001 0.000 1.004 335 K CB 0.625 33.128 32.500 0.005 0.000 0.837 335 K HN 1.243 nan 8.250 nan 0.000 0.510 336 V N -1.739 118.180 119.914 0.009 0.000 3.049 336 V HA 0.577 4.697 4.120 0.000 0.000 0.309 336 V C -1.423 174.671 176.094 0.000 0.000 1.148 336 V CA -0.955 61.357 62.300 0.019 0.000 0.990 336 V CB 2.832 34.713 31.823 0.097 0.000 1.039 336 V HN 0.050 nan 8.190 nan 0.000 0.430 337 E N 1.410 121.604 120.200 -0.010 0.000 2.272 337 E HA 0.736 5.086 4.350 0.000 0.000 0.269 337 E C -1.717 174.836 176.600 -0.079 0.000 0.877 337 E CA -0.830 55.521 56.400 -0.083 0.000 0.755 337 E CB 2.755 32.431 29.700 -0.039 0.000 1.192 337 E HN 0.685 nan 8.360 nan 0.000 0.422 338 V N 3.411 123.205 119.914 -0.200 0.000 2.376 338 V HA 0.306 4.426 4.120 0.000 0.000 0.287 338 V C -1.394 174.559 176.094 -0.236 0.000 1.015 338 V CA -0.756 61.477 62.300 -0.111 0.000 0.834 338 V CB 0.524 32.311 31.823 -0.060 0.000 1.001 338 V HN 0.621 nan 8.190 nan 0.000 0.428 339 Y N 6.198 126.446 120.300 -0.086 0.000 2.464 339 Y HA 0.442 4.992 4.550 -0.000 0.000 0.326 339 Y C -2.284 173.670 175.900 0.089 0.000 0.969 339 Y CA -2.842 55.273 58.100 0.025 0.000 1.270 339 Y CB 1.888 40.395 38.460 0.078 0.000 1.103 339 Y HN 0.455 nan 8.280 nan 0.000 0.491 340 P HA 0.095 nan 4.420 nan 0.000 0.276 340 P C -0.470 176.964 177.300 0.224 0.000 1.253 340 P CA 0.180 63.384 63.100 0.174 0.000 0.766 340 P CB 0.868 32.644 31.700 0.126 0.000 0.845 341 I N 3.081 123.780 120.570 0.214 0.000 2.336 341 I HA 0.200 4.370 4.170 0.000 0.000 0.292 341 I C 0.602 176.826 176.117 0.178 0.000 0.991 341 I CA -0.582 60.855 61.300 0.228 0.000 1.227 341 I CB 1.089 39.211 38.000 0.204 0.000 1.366 341 I HN 0.265 nan 8.210 nan 0.000 0.466 342 D N 6.618 127.129 120.400 0.185 0.000 2.352 342 D HA 0.102 4.742 4.640 0.000 0.000 0.245 342 D C 1.189 177.598 176.300 0.182 0.000 1.224 342 D CA -0.074 54.002 54.000 0.127 0.000 0.879 342 D CB 0.901 41.748 40.800 0.078 0.000 1.057 342 D HN 0.473 nan 8.370 nan 0.000 0.491 343 L N 3.970 125.268 121.223 0.125 0.000 2.129 343 L HA -0.215 4.125 4.340 0.000 0.000 0.212 343 L C 2.261 179.223 176.870 0.154 0.000 1.087 343 L CA 1.129 56.060 54.840 0.151 0.000 0.757 343 L CB 0.041 42.123 42.059 0.039 0.000 0.896 343 L HN 0.424 nan 8.230 nan 0.000 0.434 344 R N -0.533 120.004 120.500 0.061 0.000 2.115 344 R HA -0.128 4.212 4.340 0.000 0.000 0.230 344 R C 1.716 178.006 176.300 -0.017 0.000 1.111 344 R CA 0.807 56.920 56.100 0.020 0.000 0.976 344 R CB -0.227 30.067 30.300 -0.010 0.000 0.870 344 R HN 0.360 nan 8.270 nan 0.000 0.445 345 E N 0.155 120.308 120.200 -0.079 0.000 2.463 345 E HA -0.128 4.222 4.350 0.000 0.000 0.201 345 E C 0.636 176.919 176.600 -0.527 0.000 1.045 345 E CA 0.936 57.154 56.400 -0.303 0.000 0.872 345 E CB -0.006 29.432 29.700 -0.436 0.000 0.797 345 E HN 0.374 nan 8.360 nan 0.000 0.538 346 F N -0.364 119.556 119.950 -0.049 0.000 2.683 346 F HA 0.342 4.869 4.527 0.001 0.000 0.306 346 F C 0.749 176.545 175.800 -0.006 0.000 1.102 346 F CA -0.424 57.556 58.000 -0.033 0.000 1.244 346 F CB 0.612 39.593 39.000 -0.032 0.000 1.029 346 F HN -0.201 nan 8.300 nan 0.000 0.545 347 A N 1.072 123.947 122.820 0.092 0.000 2.312 347 A HA 0.561 4.881 4.320 0.000 0.000 0.328 347 A C -1.321 176.280 177.584 0.029 0.000 1.158 347 A CA -1.396 50.682 52.037 0.067 0.000 0.821 347 A CB 0.594 19.624 19.000 0.050 0.000 1.170 347 A HN -0.014 nan 8.150 nan 0.000 0.490 348 P HA -0.235 nan 4.420 nan 0.000 0.209 348 P C 0.414 177.717 177.300 0.004 0.000 1.167 348 P CA 1.918 65.028 63.100 0.018 0.000 0.941 348 P CB 0.051 31.764 31.700 0.020 0.000 0.787 349 K N -1.420 118.982 120.400 0.004 0.000 2.699 349 K HA 0.481 4.801 4.320 0.000 0.000 0.210 349 K C 0.960 177.558 176.600 -0.004 0.000 1.076 349 K CA 0.255 56.540 56.287 -0.003 0.000 1.109 349 K CB -0.128 32.370 32.500 -0.003 0.000 0.862 349 K HN 0.255 nan 8.250 nan 0.000 0.470 350 G N 1.554 110.353 108.800 -0.002 0.000 2.179 350 G HA2 -0.374 3.586 3.960 0.000 0.000 0.260 350 G HA3 -0.374 3.586 3.960 0.000 0.000 0.260 350 G C -0.019 174.885 174.900 0.006 0.000 0.977 350 G CA 0.393 45.492 45.100 -0.001 0.000 0.641 350 G HN 0.557 nan 8.290 nan 0.000 0.533 351 Q N 0.690 120.494 119.800 0.007 0.000 2.348 351 Q HA 0.446 4.786 4.340 0.000 0.000 0.251 351 Q C 1.474 177.485 176.000 0.020 0.000 1.113 351 Q CA 0.275 56.081 55.803 0.006 0.000 0.902 351 Q CB 0.680 29.417 28.738 -0.002 0.000 1.333 351 Q HN 0.904 nan 8.270 nan 0.000 0.457 352 V N 0.537 120.467 119.914 0.028 0.000 3.621 352 V HA 0.219 4.339 4.120 0.000 0.000 0.285 352 V C -0.246 175.882 176.094 0.056 0.000 1.346 352 V CA 0.111 62.438 62.300 0.046 0.000 1.104 352 V CB 0.045 31.895 31.823 0.045 0.000 0.913 352 V HN 0.708 nan 8.190 nan 0.000 0.432 353 D N -1.237 119.182 120.400 0.032 0.000 2.756 353 D HA 0.578 5.218 4.640 0.000 0.000 0.226 353 D C -1.512 174.758 176.300 -0.051 0.000 1.186 353 D CA -0.126 53.883 54.000 0.015 0.000 0.845 353 D CB 2.945 43.756 40.800 0.018 0.000 1.610 353 D HN 0.085 nan 8.370 nan 0.000 0.465 354 D N -0.125 120.235 120.400 -0.066 0.000 2.626 354 D HA 0.331 4.971 4.640 0.000 0.000 0.278 354 D C -0.752 175.473 176.300 -0.125 0.000 1.211 354 D CA -0.581 53.361 54.000 -0.096 0.000 0.903 354 D CB 2.566 43.314 40.800 -0.088 0.000 1.408 354 D HN 0.154 nan 8.370 nan 0.000 0.454 355 V N 2.853 122.677 119.914 -0.151 0.000 2.637 355 V HA 0.259 4.380 4.120 0.000 0.000 0.296 355 V C -1.554 174.400 176.094 -0.233 0.000 1.046 355 V CA -0.696 61.506 62.300 -0.163 0.000 1.066 355 V CB 0.636 32.367 31.823 -0.153 0.000 0.968 355 V HN 0.452 nan 8.190 nan 0.000 0.483 356 P HA 0.290 nan 4.420 nan 0.000 0.276 356 P C -1.001 176.184 177.300 -0.192 0.000 1.261 356 P CA -0.382 62.625 63.100 -0.155 0.000 0.800 356 P CB 0.720 32.406 31.700 -0.024 0.000 1.066 357 Y N -1.570 118.737 120.300 0.011 0.000 2.408 357 Y HA 0.414 4.964 4.550 0.000 0.000 0.324 357 Y C 1.990 177.893 175.900 0.005 0.000 1.302 357 Y CA 0.516 58.620 58.100 0.007 0.000 1.384 357 Y CB 0.372 38.836 38.460 0.007 0.000 1.367 357 Y HN 0.701 nan 8.280 nan 0.000 0.525 358 G N 0.118 109.048 108.800 0.217 0.000 2.180 358 G HA2 -0.091 3.869 3.960 0.000 0.000 0.263 358 G HA3 -0.091 3.869 3.960 0.000 0.000 0.263 358 G C 0.534 175.475 174.900 0.068 0.000 0.989 358 G CA 0.599 45.762 45.100 0.106 0.000 0.692 358 G HN 1.759 nan 8.290 nan 0.000 0.526 359 G N -1.446 107.393 108.800 0.064 0.000 2.883 359 G HA2 0.172 4.132 3.960 0.000 0.000 0.219 359 G HA3 0.172 4.132 3.960 0.000 0.000 0.219 359 G C -0.438 174.473 174.900 0.019 0.000 0.908 359 G CA 0.192 45.310 45.100 0.029 0.000 0.978 359 G HN 1.267 nan 8.290 nan 0.000 0.365 360 L N 4.323 125.551 121.223 0.008 0.000 2.431 360 L HA 0.447 4.787 4.340 0.000 0.000 0.266 360 L C -1.860 175.011 176.870 0.002 0.000 0.978 360 L CA -2.064 52.782 54.840 0.009 0.000 0.822 360 L CB 1.747 43.818 42.059 0.019 0.000 1.310 360 L HN 0.187 nan 8.230 nan 0.000 0.409 361 P HA 0.177 nan 4.420 nan 0.000 0.213 361 P C 0.438 177.744 177.300 0.011 0.000 1.492 361 P CA 0.546 63.651 63.100 0.007 0.000 1.034 361 P CB -0.064 31.645 31.700 0.015 0.000 1.816 362 G N -0.370 108.425 108.800 -0.009 0.000 2.455 362 G HA2 0.373 4.333 3.960 0.000 0.000 0.223 362 G HA3 0.373 4.333 3.960 0.000 0.000 0.223 362 G C -1.782 173.077 174.900 -0.068 0.000 1.226 362 G CA -0.602 44.486 45.100 -0.020 0.000 0.948 362 G HN 0.029 nan 8.290 nan 0.000 0.478 363 M N -0.010 119.543 119.600 -0.079 0.000 2.550 363 M HA 0.721 5.201 4.480 0.000 0.000 0.292 363 M C -1.045 175.272 176.300 0.028 0.000 1.221 363 M CA -0.763 54.456 55.300 -0.136 0.000 0.873 363 M CB 1.686 34.020 32.600 -0.445 0.000 1.727 363 M HN 0.468 nan 8.290 nan 0.000 0.459 364 V N 2.206 122.142 119.914 0.037 0.000 2.789 364 V HA 0.496 4.616 4.120 0.000 0.000 0.311 364 V C -0.214 175.946 176.094 0.111 0.000 1.073 364 V CA -0.884 61.484 62.300 0.114 0.000 0.921 364 V CB 2.723 34.593 31.823 0.079 0.000 1.009 364 V HN 0.723 nan 8.190 nan 0.000 0.426 365 L N 3.930 125.239 121.223 0.143 0.000 2.490 365 L HA 0.225 4.565 4.340 0.000 0.000 0.274 365 L C 0.629 177.544 176.870 0.075 0.000 1.201 365 L CA 0.088 54.993 54.840 0.108 0.000 0.869 365 L CB 0.211 42.312 42.059 0.070 0.000 1.123 365 L HN 0.609 nan 8.230 nan 0.000 0.484 366 K N 4.359 124.799 120.400 0.067 0.000 2.202 366 K HA 0.149 4.469 4.320 0.000 0.000 0.264 366 K C -1.603 175.053 176.600 0.093 0.000 1.010 366 K CA -1.446 54.882 56.287 0.068 0.000 0.940 366 K CB 0.642 33.176 32.500 0.056 0.000 0.983 366 K HN 0.299 nan 8.250 nan 0.000 0.475 367 P HA -0.108 nan 4.420 nan 0.000 0.217 367 P C 0.311 177.766 177.300 0.258 0.000 1.154 367 P CA 1.123 64.345 63.100 0.204 0.000 0.841 367 P CB 0.292 32.098 31.700 0.176 0.000 0.788 368 E N 0.132 120.426 120.200 0.156 0.000 2.038 368 E HA -0.166 4.184 4.350 0.000 0.000 0.195 368 E C -0.527 176.177 176.600 0.174 0.000 1.000 368 E CA 1.904 58.393 56.400 0.149 0.000 0.803 368 E CB -2.404 27.351 29.700 0.091 0.000 0.750 368 E HN 0.381 nan 8.360 nan 0.000 0.448 369 P HA -0.117 nan 4.420 nan 0.000 0.217 369 P C 1.123 178.461 177.300 0.064 0.000 1.150 369 P CA 1.092 64.278 63.100 0.143 0.000 0.832 369 P CB 0.046 31.823 31.700 0.128 0.000 0.787 370 I N -2.599 117.999 120.570 0.048 0.000 2.252 370 I HA -0.260 3.910 4.170 0.000 0.000 0.245 370 I C 2.208 178.281 176.117 -0.073 0.000 1.102 370 I CA 1.515 62.785 61.300 -0.049 0.000 1.385 370 I CB -0.589 37.367 38.000 -0.073 0.000 1.064 370 I HN -0.085 nan 8.210 nan 0.000 0.414 371 Y N 0.811 121.108 120.300 -0.006 0.000 2.242 371 Y HA -0.253 4.297 4.550 -0.000 0.000 0.291 371 Y C 2.568 178.502 175.900 0.056 0.000 1.137 371 Y CA 1.494 59.613 58.100 0.032 0.000 1.181 371 Y CB -0.110 38.364 38.460 0.024 0.000 0.989 371 Y HN 0.099 nan 8.280 nan 0.000 0.527 372 E N -0.336 119.967 120.200 0.172 0.000 2.152 372 E HA -0.100 4.250 4.350 0.000 0.000 0.192 372 E C 2.205 178.719 176.600 -0.144 0.000 0.983 372 E CA 0.989 57.466 56.400 0.128 0.000 0.818 372 E CB -0.249 29.588 29.700 0.229 0.000 0.758 372 E HN 0.379 nan 8.360 nan 0.000 0.467 373 A N -0.459 122.090 122.820 -0.452 0.000 1.897 373 A HA -0.155 4.165 4.320 0.000 0.000 0.215 373 A C 2.125 179.522 177.584 -0.313 0.000 1.181 373 A CA 1.321 52.820 52.037 -0.897 0.000 0.620 373 A CB -0.883 17.665 19.000 -0.754 0.000 0.821 373 A HN 0.486 nan 8.150 nan 0.000 0.443 374 Y N 1.205 121.354 120.300 -0.251 0.000 2.128 374 Y HA -0.268 4.282 4.550 -0.000 0.000 0.284 374 Y C 1.893 177.733 175.900 -0.099 0.000 1.154 374 Y CA 2.153 60.149 58.100 -0.173 0.000 1.149 374 Y CB -0.140 38.193 38.460 -0.212 0.000 0.976 374 Y HN 0.333 nan 8.280 nan 0.000 0.505 375 D N -0.631 119.731 120.400 -0.064 0.000 2.123 375 D HA -0.254 4.386 4.640 0.000 0.000 0.196 375 D C 1.893 178.129 176.300 -0.106 0.000 0.992 375 D CA 1.776 55.721 54.000 -0.093 0.000 0.833 375 D CB -0.826 40.022 40.800 0.081 0.000 0.954 375 D HN 0.573 nan 8.370 nan 0.000 0.455 376 Y N 1.290 121.496 120.300 -0.157 0.000 2.224 376 Y HA -0.203 4.347 4.550 0.001 0.000 0.289 376 Y C 2.123 177.922 175.900 -0.168 0.000 1.146 376 Y CA 1.102 59.149 58.100 -0.089 0.000 1.182 376 Y CB -0.190 38.301 38.460 0.051 0.000 0.983 376 Y HN -0.203 nan 8.280 nan 0.000 0.524 377 V N -0.910 118.889 119.914 -0.191 0.000 2.358 377 V HA -0.272 3.848 4.120 0.000 0.000 0.246 377 V C 2.329 178.175 176.094 -0.412 0.000 1.047 377 V CA 1.620 63.725 62.300 -0.325 0.000 1.035 377 V CB -0.648 30.932 31.823 -0.405 0.000 0.658 377 V HN 0.353 nan 8.190 nan 0.000 0.452 378 V N 0.064 119.699 119.914 -0.464 0.000 2.295 378 V HA -0.268 3.852 4.120 0.000 0.000 0.246 378 V C 2.428 178.337 176.094 -0.308 0.000 1.049 378 V CA 2.185 64.242 62.300 -0.405 0.000 1.024 378 V CB -0.648 30.888 31.823 -0.478 0.000 0.648 378 V HN 0.633 nan 8.190 nan 0.000 0.447 379 E N 0.014 120.030 120.200 -0.307 0.000 2.077 379 E HA -0.180 4.170 4.350 0.000 0.000 0.193 379 E C 1.966 178.342 176.600 -0.374 0.000 0.989 379 E CA 1.271 57.505 56.400 -0.276 0.000 0.800 379 E CB -0.194 29.370 29.700 -0.228 0.000 0.746 379 E HN 0.607 nan 8.360 nan 0.000 0.452 380 N N -0.674 117.680 118.700 -0.578 0.000 2.368 380 N HA 0.006 4.746 4.740 0.000 0.000 0.176 380 N C 0.113 175.028 175.510 -0.992 0.000 1.021 380 N CA 0.700 53.236 53.050 -0.857 0.000 0.888 380 N CB 0.453 38.168 38.487 -1.286 0.000 0.995 380 N HN 0.069 nan 8.380 nan 0.000 0.437 381 Y N -0.385 119.676 120.300 -0.398 0.000 2.773 381 Y HA 0.543 5.093 4.550 -0.000 0.000 0.323 381 Y C 1.264 177.000 175.900 -0.273 0.000 1.183 381 Y CA -1.197 56.710 58.100 -0.322 0.000 1.144 381 Y CB -0.170 38.010 38.460 -0.467 0.000 1.340 381 Y HN -0.204 nan 8.280 nan 0.000 0.531 382 G N 0.027 108.821 108.800 -0.011 0.000 2.527 382 G HA2 0.111 4.071 3.960 0.000 0.000 0.279 382 G HA3 0.111 4.071 3.960 0.000 0.000 0.279 382 G C -0.790 174.037 174.900 -0.121 0.000 1.374 382 G CA -0.628 44.437 45.100 -0.059 0.000 1.053 382 G HN 0.516 nan 8.290 nan 0.000 0.539 383 K N 1.119 121.470 120.400 -0.082 0.000 2.339 383 K HA 0.270 4.590 4.320 0.000 0.000 0.286 383 K C -2.166 174.428 176.600 -0.011 0.000 1.050 383 K CA -1.199 55.039 56.287 -0.082 0.000 0.956 383 K CB 0.957 33.447 32.500 -0.017 0.000 0.990 383 K HN 0.181 nan 8.250 nan 0.000 0.475 384 P HA 0.134 nan 4.420 nan 0.000 0.287 384 P C -1.147 176.260 177.300 0.179 0.000 1.270 384 P CA -0.616 62.550 63.100 0.109 0.000 0.844 384 P CB 0.617 32.367 31.700 0.084 0.000 1.068 385 F N 2.903 122.895 119.950 0.070 0.000 2.466 385 F HA 0.209 4.736 4.527 0.000 0.000 0.363 385 F C -0.345 175.501 175.800 0.076 0.000 1.109 385 F CA -0.254 57.782 58.000 0.059 0.000 1.161 385 F CB 0.329 39.349 39.000 0.033 0.000 1.117 385 F HN -0.030 nan 8.300 nan 0.000 0.539 386 V N 8.174 127.863 119.914 -0.376 0.000 2.408 386 V HA 0.154 4.274 4.120 0.000 0.000 0.267 386 V C -0.203 175.710 176.094 -0.301 0.000 1.047 386 V CA -0.516 61.645 62.300 -0.232 0.000 0.937 386 V CB 0.774 32.485 31.823 -0.186 0.000 0.999 386 V HN 0.566 nan 8.190 nan 0.000 0.472 387 L N 6.655 127.829 121.223 -0.081 0.000 2.317 387 L HA 0.649 4.989 4.340 0.000 0.000 0.281 387 L C -0.571 176.272 176.870 -0.045 0.000 1.024 387 L CA -0.359 54.464 54.840 -0.028 0.000 0.810 387 L CB 1.462 43.586 42.059 0.107 0.000 1.240 387 L HN 0.638 nan 8.230 nan 0.000 0.427 388 I N 3.717 124.246 120.570 -0.069 0.000 2.389 388 I HA 0.451 4.621 4.170 0.000 0.000 0.288 388 I C -0.537 175.513 176.117 -0.113 0.000 0.999 388 I CA -0.067 61.177 61.300 -0.093 0.000 1.129 388 I CB 1.616 39.551 38.000 -0.108 0.000 1.288 388 I HN 0.800 nan 8.210 nan 0.000 0.444 389 T N 3.711 118.181 114.554 -0.140 0.000 2.788 389 T HA 0.506 4.856 4.350 0.000 0.000 0.296 389 T C -0.261 174.262 174.700 -0.295 0.000 1.009 389 T CA -0.807 61.179 62.100 -0.190 0.000 0.949 389 T CB 1.021 69.795 68.868 -0.156 0.000 0.946 389 T HN 0.486 nan 8.240 nan 0.000 0.453 390 E N 3.481 123.411 120.200 -0.451 0.000 2.280 390 E HA 0.249 4.599 4.350 0.000 0.000 0.261 390 E C -1.751 174.368 176.600 -0.801 0.000 1.088 390 E CA -2.374 53.567 56.400 -0.765 0.000 0.915 390 E CB 0.902 29.853 29.700 -1.248 0.000 1.141 390 E HN 0.308 nan 8.360 nan 0.000 0.433 391 P HA -0.137 nan 4.420 nan 0.000 0.219 391 P C 0.584 177.685 177.300 -0.332 0.000 1.146 391 P CA 1.446 64.261 63.100 -0.476 0.000 0.808 391 P CB -0.038 31.505 31.700 -0.261 0.000 0.779 392 W N -2.393 118.819 121.300 -0.145 0.000 3.005 392 W HA 0.585 5.245 4.660 0.000 0.000 0.374 392 W C 0.185 176.582 176.519 -0.204 0.000 1.076 392 W CA -0.496 56.736 57.345 -0.188 0.000 1.794 392 W CB -0.658 28.734 29.460 -0.114 0.000 1.113 392 W HN -0.232 nan 8.180 nan 0.000 0.584 393 G N 2.811 111.402 108.800 -0.349 0.000 2.522 393 G HA2 0.516 4.476 3.960 0.000 0.000 0.318 393 G HA3 0.516 4.476 3.960 0.000 0.000 0.318 393 G C -0.470 174.316 174.900 -0.190 0.000 1.192 393 G CA -0.495 44.495 45.100 -0.184 0.000 0.988 393 G HN 0.185 nan 8.290 nan 0.000 0.480 394 E N 2.375 122.495 120.200 -0.134 0.000 3.428 394 E HA 0.140 4.490 4.350 0.000 0.000 0.286 394 E C -0.869 175.740 176.600 0.014 0.000 1.204 394 E CA -0.623 55.730 56.400 -0.078 0.000 1.015 394 E CB 0.776 30.398 29.700 -0.130 0.000 1.370 394 E HN 0.511 nan 8.360 nan 0.000 0.391 395 K N 2.940 123.349 120.400 0.016 0.000 3.098 395 K HA 0.244 4.564 4.320 0.000 0.000 0.170 395 K C -0.221 176.398 176.600 0.032 0.000 1.106 395 K CA -0.306 56.005 56.287 0.040 0.000 0.864 395 K CB 0.222 32.750 32.500 0.045 0.000 1.047 395 K HN 0.452 nan 8.250 nan 0.000 0.609 396 L N -0.435 120.804 121.223 0.027 0.000 2.472 396 L HA 0.627 4.967 4.340 0.000 0.000 0.256 396 L C -0.191 176.694 176.870 0.024 0.000 1.111 396 L CA -0.962 53.893 54.840 0.026 0.000 0.800 396 L CB 0.608 42.679 42.059 0.021 0.000 1.286 396 L HN 0.298 nan 8.230 nan 0.000 0.479 397 N N -1.360 117.354 118.700 0.022 0.000 2.825 397 N HA 0.109 4.849 4.740 0.000 0.000 0.253 397 N C -0.081 175.438 175.510 0.015 0.000 1.426 397 N CA -0.738 52.323 53.050 0.017 0.000 0.851 397 N CB 1.231 39.729 38.487 0.018 0.000 1.470 397 N HN 0.525 nan 8.380 nan 0.000 0.517 398 Q N 0.636 120.443 119.800 0.011 0.000 2.234 398 Q HA -0.127 4.213 4.340 0.000 0.000 0.206 398 Q C 1.687 177.693 176.000 0.011 0.000 0.980 398 Q CA 1.392 57.201 55.803 0.010 0.000 0.869 398 Q CB -0.241 28.501 28.738 0.006 0.000 0.912 398 Q HN 0.680 nan 8.270 nan 0.000 0.436 399 K N 0.400 120.807 120.400 0.012 0.000 1.991 399 K HA -0.144 4.176 4.320 0.000 0.000 0.212 399 K C 2.112 178.718 176.600 0.010 0.000 1.049 399 K CA 1.028 57.322 56.287 0.011 0.000 0.932 399 K CB -0.285 32.223 32.500 0.014 0.000 0.717 399 K HN 0.205 nan 8.250 nan 0.000 0.441 400 L N 1.061 122.295 121.223 0.018 0.000 2.012 400 L HA -0.214 4.126 4.340 0.000 0.000 0.210 400 L C 2.583 179.464 176.870 0.018 0.000 1.073 400 L CA 1.136 55.990 54.840 0.023 0.000 0.748 400 L CB -0.400 41.683 42.059 0.040 0.000 0.891 400 L HN 0.075 nan 8.230 nan 0.000 0.431 401 V N 0.206 120.133 119.914 0.022 0.000 2.231 401 V HA -0.356 3.765 4.120 0.000 0.000 0.248 401 V C 2.233 178.335 176.094 0.014 0.000 1.054 401 V CA 2.208 64.525 62.300 0.027 0.000 1.015 401 V CB -0.795 31.043 31.823 0.025 0.000 0.638 401 V HN 0.534 nan 8.190 nan 0.000 0.444 402 N N -0.078 118.624 118.700 0.004 0.000 2.104 402 N HA -0.214 4.526 4.740 0.000 0.000 0.190 402 N C 1.810 177.302 175.510 -0.029 0.000 1.024 402 N CA 1.764 54.810 53.050 -0.007 0.000 0.853 402 N CB -0.252 38.232 38.487 -0.004 0.000 1.008 402 N HN 0.650 nan 8.380 nan 0.000 0.424 403 E N 0.957 121.133 120.200 -0.040 0.000 2.058 403 E HA -0.114 4.236 4.350 0.000 0.000 0.194 403 E C 2.157 178.679 176.600 -0.130 0.000 0.997 403 E CA 0.771 57.122 56.400 -0.081 0.000 0.801 403 E CB -0.174 29.477 29.700 -0.082 0.000 0.746 403 E HN 0.305 nan 8.360 nan 0.000 0.450 404 L N 1.196 122.357 121.223 -0.103 0.000 2.201 404 L HA -0.150 4.190 4.340 0.000 0.000 0.212 404 L C 2.685 179.497 176.870 -0.097 0.000 1.105 404 L CA 1.070 55.837 54.840 -0.121 0.000 0.775 404 L CB -0.474 41.589 42.059 0.007 0.000 0.913 404 L HN 0.184 nan 8.230 nan 0.000 0.440 405 S N -0.237 115.433 115.700 -0.050 0.000 2.399 405 S HA -0.201 4.269 4.470 0.000 0.000 0.231 405 S C 1.824 176.379 174.600 -0.075 0.000 1.022 405 S CA 0.901 59.077 58.200 -0.039 0.000 0.983 405 S CB -0.288 62.906 63.200 -0.010 0.000 0.803 405 S HN 0.404 nan 8.310 nan 0.000 0.480 406 K N 1.082 121.429 120.400 -0.089 0.000 2.487 406 K HA 0.185 4.505 4.320 0.000 0.000 0.192 406 K C 0.702 177.234 176.600 -0.113 0.000 1.027 406 K CA 0.248 56.483 56.287 -0.087 0.000 1.054 406 K CB 0.144 32.598 32.500 -0.077 0.000 0.824 406 K HN 0.445 nan 8.250 nan 0.000 0.510 407 K N 0.365 120.671 120.400 -0.156 0.000 2.440 407 K HA 0.114 4.434 4.320 0.000 0.000 0.252 407 K C 0.702 177.224 176.600 -0.129 0.000 1.044 407 K CA -0.100 56.090 56.287 -0.162 0.000 0.962 407 K CB 0.584 32.943 32.500 -0.235 0.000 1.269 407 K HN -0.046 nan 8.250 nan 0.000 0.505 408 E N 0.084 120.225 120.200 -0.098 0.000 2.399 408 E HA 0.085 4.435 4.350 0.000 0.000 0.206 408 E C -0.248 176.312 176.600 -0.068 0.000 0.812 408 E CA 0.190 56.548 56.400 -0.071 0.000 1.138 408 E CB 0.935 30.622 29.700 -0.021 0.000 1.140 408 E HN 0.226 nan 8.360 nan 0.000 0.536 409 R N 0.928 121.421 120.500 -0.011 0.000 2.514 409 R HA 0.513 4.854 4.340 0.000 0.000 0.296 409 R C -1.212 175.169 176.300 0.135 0.000 1.012 409 R CA -0.208 55.957 56.100 0.109 0.000 0.897 409 R CB 1.875 32.303 30.300 0.212 0.000 1.184 409 R HN -0.053 nan 8.270 nan 0.000 0.440 410 I N 3.535 124.150 120.570 0.075 0.000 2.478 410 I HA 0.369 4.539 4.170 0.000 0.000 0.287 410 I C -0.598 175.720 176.117 0.336 0.000 1.042 410 I CA -0.642 60.762 61.300 0.172 0.000 1.067 410 I CB 2.201 40.193 38.000 -0.014 0.000 1.233 410 I HN 0.455 nan 8.210 nan 0.000 0.431 411 M N 7.605 127.409 119.600 0.341 0.000 2.205 411 M HA 0.585 5.065 4.480 0.000 0.000 0.344 411 M C -1.545 174.873 176.300 0.198 0.000 1.085 411 M CA -0.395 55.090 55.300 0.308 0.000 1.001 411 M CB 1.260 33.993 32.600 0.221 0.000 1.626 411 M HN 0.465 nan 8.290 nan 0.000 0.442 412 I N 6.400 127.073 120.570 0.172 0.000 2.382 412 I HA 0.357 4.527 4.170 0.000 0.000 0.286 412 I C -0.654 175.479 176.117 0.028 0.000 1.002 412 I CA -0.424 60.926 61.300 0.083 0.000 1.135 412 I CB 1.446 39.483 38.000 0.062 0.000 1.288 412 I HN 0.652 nan 8.210 nan 0.000 0.448 413 I N 5.565 126.124 120.570 -0.019 0.000 2.337 413 I HA 0.170 4.341 4.170 0.000 0.000 0.291 413 I C -0.273 175.796 176.117 -0.081 0.000 1.046 413 I CA -0.269 60.999 61.300 -0.053 0.000 1.324 413 I CB 0.793 38.742 38.000 -0.084 0.000 1.409 413 I HN 0.585 nan 8.210 nan 0.000 0.494 414 C N 6.502 125.753 119.300 -0.080 0.000 2.256 414 C HA 0.377 4.838 4.460 0.000 0.000 0.333 414 C C 1.278 176.180 174.990 -0.147 0.000 1.183 414 C CA -0.779 58.173 59.018 -0.110 0.000 1.692 414 C CB -0.745 26.947 27.740 -0.081 0.000 2.274 414 C HN 0.924 nan 8.230 nan 0.000 0.509 415 G N 3.785 112.468 108.800 -0.195 0.000 2.699 415 G HA2 0.501 4.461 3.960 0.000 0.000 0.246 415 G HA3 0.501 4.461 3.960 0.000 0.000 0.246 415 G C -0.188 174.558 174.900 -0.255 0.000 1.219 415 G CA -0.182 44.778 45.100 -0.232 0.000 0.866 415 G HN 0.733 nan 8.290 nan 0.000 0.572 416 R N -0.709 119.630 120.500 -0.268 0.000 2.716 416 R HA 0.342 4.682 4.340 0.000 0.000 0.271 416 R C -0.399 175.741 176.300 -0.266 0.000 1.028 416 R CA -0.731 55.112 56.100 -0.428 0.000 0.883 416 R CB 0.498 30.334 30.300 -0.773 0.000 1.250 416 R HN 0.767 nan 8.270 nan 0.000 0.465 417 Y N 0.073 120.385 120.300 0.020 0.000 2.896 417 Y HA -0.385 4.165 4.550 -0.000 0.000 0.466 417 Y C 1.458 177.424 175.900 0.109 0.000 1.197 417 Y CA 1.027 59.159 58.100 0.054 0.000 2.513 417 Y CB -0.920 37.562 38.460 0.036 0.000 1.232 417 Y HN 0.537 nan 8.280 nan 0.000 0.632 418 E N 2.688 123.079 120.200 0.319 0.000 2.494 418 E HA 0.362 4.712 4.350 0.000 0.000 0.193 418 E C 0.862 177.686 176.600 0.373 0.000 1.074 418 E CA 1.057 57.632 56.400 0.292 0.000 0.867 418 E CB 0.101 29.911 29.700 0.184 0.000 0.924 418 E HN 0.786 nan 8.360 nan 0.000 0.502 419 G N -0.760 108.203 108.800 0.272 0.000 2.316 419 G HA2 -0.049 3.911 3.960 0.000 0.000 0.349 419 G HA3 -0.049 3.911 3.960 0.000 0.000 0.349 419 G C -1.261 173.703 174.900 0.108 0.000 1.274 419 G CA -0.537 44.690 45.100 0.213 0.000 1.018 419 G HN 0.005 nan 8.290 nan 0.000 0.486 420 V N 0.485 120.445 119.914 0.077 0.000 2.715 420 V HA 0.554 4.674 4.120 0.000 0.000 0.310 420 V C 0.459 176.601 176.094 0.080 0.000 1.054 420 V CA -0.090 62.238 62.300 0.048 0.000 0.928 420 V CB 1.699 33.517 31.823 -0.009 0.000 1.007 420 V HN 1.019 nan 8.190 nan 0.000 0.437 421 D N 2.074 122.523 120.400 0.080 0.000 2.449 421 D HA -0.017 4.623 4.640 0.000 0.000 0.236 421 D C 1.114 177.463 176.300 0.082 0.000 1.149 421 D CA 0.185 54.241 54.000 0.092 0.000 0.878 421 D CB 0.859 41.718 40.800 0.100 0.000 1.198 421 D HN 0.552 nan 8.370 nan 0.000 0.446 422 E N 2.257 122.507 120.200 0.084 0.000 2.152 422 E HA -0.119 4.231 4.350 0.000 0.000 0.192 422 E C 1.907 178.547 176.600 0.066 0.000 0.983 422 E CA 0.669 57.109 56.400 0.067 0.000 0.818 422 E CB 0.048 29.784 29.700 0.061 0.000 0.758 422 E HN 0.497 nan 8.360 nan 0.000 0.467 423 R N 0.105 120.659 120.500 0.090 0.000 2.249 423 R HA -0.069 4.271 4.340 0.000 0.000 0.230 423 R C 2.222 178.645 176.300 0.205 0.000 1.121 423 R CA 0.559 56.733 56.100 0.123 0.000 0.997 423 R CB -0.166 30.200 30.300 0.110 0.000 0.867 423 R HN -0.012 nan 8.270 nan 0.000 0.465 424 V N 1.103 121.098 119.914 0.134 0.000 2.809 424 V HA -0.168 3.952 4.120 0.000 0.000 0.256 424 V C 1.897 177.911 176.094 -0.132 0.000 1.080 424 V CA 1.350 63.627 62.300 -0.039 0.000 1.102 424 V CB -0.291 31.481 31.823 -0.084 0.000 0.705 424 V HN 0.180 nan 8.190 nan 0.000 0.475 425 K N 0.235 120.605 120.400 -0.049 0.000 2.280 425 K HA -0.093 4.227 4.320 0.000 0.000 0.202 425 K C 1.985 178.533 176.600 -0.086 0.000 1.047 425 K CA 0.692 56.938 56.287 -0.069 0.000 0.942 425 K CB -0.269 32.219 32.500 -0.021 0.000 0.739 425 K HN 0.366 nan 8.250 nan 0.000 0.457 426 K N 0.957 121.327 120.400 -0.050 0.000 2.281 426 K HA -0.089 4.231 4.320 0.000 0.000 0.203 426 K C 1.896 178.415 176.600 -0.136 0.000 1.046 426 K CA 0.929 57.189 56.287 -0.046 0.000 0.938 426 K CB -0.205 32.319 32.500 0.040 0.000 0.737 426 K HN 0.443 nan 8.250 nan 0.000 0.458 427 I N -2.700 117.705 120.570 -0.276 0.000 3.974 427 I HA 0.182 4.352 4.170 0.000 0.000 0.334 427 I C -0.150 175.732 176.117 -0.390 0.000 1.437 427 I CA -0.440 60.590 61.300 -0.449 0.000 1.113 427 I CB 0.605 38.048 38.000 -0.928 0.000 1.063 427 I HN -0.373 nan 8.210 nan 0.000 0.400 428 V N 2.549 122.299 119.914 -0.275 0.000 2.439 428 V HA 0.223 4.343 4.120 0.000 0.000 0.282 428 V C 0.559 176.506 176.094 -0.246 0.000 1.039 428 V CA -0.046 62.107 62.300 -0.246 0.000 0.913 428 V CB 1.567 33.282 31.823 -0.181 0.000 0.983 428 V HN 0.288 nan 8.190 nan 0.000 0.460 429 D N 3.385 123.563 120.400 -0.369 0.000 2.301 429 D HA 0.157 4.797 4.640 0.000 0.000 0.206 429 D C 0.369 176.489 176.300 -0.300 0.000 0.979 429 D CA 0.807 54.553 54.000 -0.423 0.000 0.874 429 D CB 0.939 41.189 40.800 -0.917 0.000 0.968 429 D HN 0.425 nan 8.370 nan 0.000 0.510 430 M N 0.617 120.053 119.600 -0.273 0.000 2.421 430 M HA 0.227 4.707 4.480 0.000 0.000 0.287 430 M C -2.069 174.197 176.300 -0.055 0.000 1.183 430 M CA -0.439 54.811 55.300 -0.083 0.000 0.916 430 M CB 3.447 36.082 32.600 0.059 0.000 1.701 430 M HN -0.339 nan 8.290 nan 0.000 0.470 431 E N 4.139 124.330 120.200 -0.015 0.000 2.216 431 E HA 0.348 4.698 4.350 0.000 0.000 0.260 431 E C -1.009 175.594 176.600 0.005 0.000 0.880 431 E CA -0.772 55.618 56.400 -0.016 0.000 0.765 431 E CB 1.339 31.037 29.700 -0.003 0.000 1.174 431 E HN 0.617 nan 8.360 nan 0.000 0.417 432 I N 4.420 124.982 120.570 -0.013 0.000 2.671 432 I HA -0.065 4.105 4.170 0.000 0.000 0.285 432 I C 0.859 176.980 176.117 0.006 0.000 1.148 432 I CA 0.486 61.782 61.300 -0.007 0.000 1.386 432 I CB -0.826 37.149 38.000 -0.040 0.000 1.406 432 I HN 0.497 nan 8.210 nan 0.000 0.540 433 S N 6.955 122.676 115.700 0.034 0.000 2.569 433 S HA 0.197 4.667 4.470 0.000 0.000 0.274 433 S C 0.186 174.831 174.600 0.075 0.000 1.353 433 S CA -0.879 57.358 58.200 0.063 0.000 1.023 433 S CB 0.426 63.657 63.200 0.053 0.000 0.876 433 S HN 0.308 nan 8.310 nan 0.000 0.540 434 L N 2.090 123.391 121.223 0.130 0.000 2.543 434 L HA 0.374 4.714 4.340 0.000 0.000 0.285 434 L C 1.156 178.068 176.870 0.071 0.000 1.236 434 L CA 1.305 56.237 54.840 0.153 0.000 0.871 434 L CB -0.964 41.176 42.059 0.134 0.000 1.121 434 L HN 0.986 nan 8.230 nan 0.000 0.501 435 G N 0.326 109.145 108.800 0.031 0.000 2.667 435 G HA2 0.513 4.473 3.960 0.000 0.000 0.310 435 G HA3 0.513 4.473 3.960 0.000 0.000 0.310 435 G C -0.476 174.457 174.900 0.055 0.000 1.259 435 G CA -0.531 44.592 45.100 0.039 0.000 1.019 435 G HN 0.642 nan 8.290 nan 0.000 0.496 436 D N -0.513 119.980 120.400 0.154 0.000 2.370 436 D HA 0.221 4.861 4.640 0.000 0.000 0.230 436 D C 0.004 176.451 176.300 0.244 0.000 1.143 436 D CA -0.017 54.076 54.000 0.156 0.000 0.834 436 D CB -0.258 40.622 40.800 0.133 0.000 0.944 436 D HN 0.270 nan 8.370 nan 0.000 0.504 437 F N -1.406 118.574 119.950 0.052 0.000 2.692 437 F HA 0.653 5.180 4.527 -0.000 0.000 0.320 437 F C -1.424 174.420 175.800 0.073 0.000 1.123 437 F CA -1.793 56.236 58.000 0.048 0.000 0.961 437 F CB 1.031 40.046 39.000 0.026 0.000 1.383 437 F HN -0.318 nan 8.300 nan 0.000 0.483 438 I N 2.594 123.190 120.570 0.043 0.000 2.465 438 I HA 0.461 4.631 4.170 0.000 0.000 0.291 438 I C -0.858 175.271 176.117 0.021 0.000 1.014 438 I CA -0.593 60.687 61.300 -0.033 0.000 1.093 438 I CB 1.897 39.947 38.000 0.084 0.000 1.267 438 I HN 0.504 nan 8.210 nan 0.000 0.431 439 L N 3.753 124.927 121.223 -0.081 0.000 2.331 439 L HA 0.415 4.755 4.340 0.000 0.000 0.268 439 L C 1.188 178.046 176.870 -0.020 0.000 1.015 439 L CA -0.373 54.456 54.840 -0.017 0.000 0.807 439 L CB 1.920 43.938 42.059 -0.069 0.000 1.293 439 L HN 0.701 nan 8.230 nan 0.000 0.451 440 S N -1.219 114.475 115.700 -0.010 0.000 2.575 440 S HA 0.368 4.838 4.470 0.000 0.000 0.215 440 S C 0.367 174.918 174.600 -0.082 0.000 0.966 440 S CA 0.113 58.302 58.200 -0.019 0.000 0.911 440 S CB -0.030 63.175 63.200 0.008 0.000 0.780 440 S HN 0.866 nan 8.310 nan 0.000 0.514 441 G N -0.959 107.779 108.800 -0.103 0.000 2.466 441 G HA2 0.473 4.433 3.960 0.000 0.000 0.291 441 G HA3 0.473 4.433 3.960 0.000 0.000 0.291 441 G C 0.125 174.937 174.900 -0.146 0.000 1.460 441 G CA -0.247 44.772 45.100 -0.136 0.000 0.791 441 G HN 0.280 nan 8.290 nan 0.000 0.505 442 G N -0.917 107.786 108.800 -0.161 0.000 3.088 442 G HA2 0.277 4.237 3.960 0.000 0.000 0.212 442 G HA3 0.277 4.237 3.960 0.000 0.000 0.212 442 G C 0.938 175.768 174.900 -0.115 0.000 1.173 442 G CA 0.783 45.786 45.100 -0.162 0.000 0.779 442 G HN 0.537 nan 8.290 nan 0.000 0.540 443 E N 0.554 120.708 120.200 -0.077 0.000 2.051 443 E HA -0.056 4.294 4.350 0.000 0.000 0.192 443 E C 2.306 178.837 176.600 -0.114 0.000 0.991 443 E CA 0.664 57.024 56.400 -0.066 0.000 0.799 443 E CB -0.153 29.544 29.700 -0.005 0.000 0.748 443 E HN 0.478 nan 8.360 nan 0.000 0.449 444 I N -0.123 120.386 120.570 -0.103 0.000 2.286 444 I HA -0.251 3.919 4.170 0.000 0.000 0.248 444 I C 1.963 177.999 176.117 -0.135 0.000 1.115 444 I CA 0.690 61.918 61.300 -0.119 0.000 1.392 444 I CB -0.042 37.923 38.000 -0.058 0.000 1.065 444 I HN 0.020 nan 8.210 nan 0.000 0.418 445 V N 0.577 120.421 119.914 -0.116 0.000 2.407 445 V HA -0.198 3.922 4.120 0.000 0.000 0.245 445 V C 2.674 178.683 176.094 -0.141 0.000 1.041 445 V CA 1.616 63.849 62.300 -0.112 0.000 1.040 445 V CB -0.882 30.875 31.823 -0.110 0.000 0.671 445 V HN 0.465 nan 8.190 nan 0.000 0.455 446 A N 0.332 123.062 122.820 -0.150 0.000 1.884 446 A HA -0.254 4.066 4.320 0.000 0.000 0.219 446 A C 2.210 179.631 177.584 -0.272 0.000 1.197 446 A CA 2.308 54.238 52.037 -0.177 0.000 0.637 446 A CB -0.713 18.198 19.000 -0.147 0.000 0.827 446 A HN 0.505 nan 8.150 nan 0.000 0.450 447 L N -1.043 119.992 121.223 -0.314 0.000 2.046 447 L HA -0.190 4.151 4.340 0.000 0.000 0.208 447 L C 3.111 179.724 176.870 -0.430 0.000 1.077 447 L CA 1.023 55.566 54.840 -0.495 0.000 0.747 447 L CB -0.673 40.956 42.059 -0.717 0.000 0.896 447 L HN 0.458 nan 8.230 nan 0.000 0.432 448 A N -0.218 122.429 122.820 -0.288 0.000 1.940 448 A HA -0.164 4.156 4.320 0.000 0.000 0.219 448 A C 2.350 179.846 177.584 -0.146 0.000 1.176 448 A CA 1.982 53.912 52.037 -0.179 0.000 0.631 448 A CB -0.791 18.146 19.000 -0.106 0.000 0.814 448 A HN 0.213 nan 8.150 nan 0.000 0.446 449 V N 0.022 119.836 119.914 -0.166 0.000 2.283 449 V HA -0.225 3.895 4.120 0.000 0.000 0.243 449 V C 2.386 178.351 176.094 -0.214 0.000 1.039 449 V CA 1.883 64.106 62.300 -0.128 0.000 1.016 449 V CB -0.648 31.124 31.823 -0.085 0.000 0.650 449 V HN 0.580 nan 8.190 nan 0.000 0.449 450 I N 0.329 120.622 120.570 -0.461 0.000 2.335 450 I HA -0.267 3.903 4.170 0.000 0.000 0.251 450 I C 2.366 178.364 176.117 -0.199 0.000 1.129 450 I CA 1.895 62.812 61.300 -0.638 0.000 1.402 450 I CB -0.348 37.220 38.000 -0.719 0.000 1.069 450 I HN 0.465 nan 8.210 nan 0.000 0.424 451 D N 0.967 121.294 120.400 -0.123 0.000 2.106 451 D HA -0.108 4.533 4.640 0.000 0.000 0.203 451 D C 2.267 178.576 176.300 0.015 0.000 0.977 451 D CA 1.379 55.386 54.000 0.011 0.000 0.844 451 D CB 0.194 41.016 40.800 0.038 0.000 1.002 451 D HN 0.254 nan 8.370 nan 0.000 0.461 452 A N 0.877 123.692 122.820 -0.008 0.000 1.892 452 A HA -0.167 4.153 4.320 0.000 0.000 0.218 452 A C 2.617 180.223 177.584 0.037 0.000 1.188 452 A CA 2.008 54.051 52.037 0.010 0.000 0.631 452 A CB -0.945 18.055 19.000 0.001 0.000 0.822 452 A HN 0.256 nan 8.150 nan 0.000 0.447 453 V N -0.522 119.432 119.914 0.066 0.000 2.307 453 V HA -0.203 3.917 4.120 0.000 0.000 0.245 453 V C 2.758 178.920 176.094 0.113 0.000 1.045 453 V CA 2.223 64.595 62.300 0.119 0.000 1.024 453 V CB -0.962 31.011 31.823 0.249 0.000 0.651 453 V HN 0.554 nan 8.190 nan 0.000 0.449 454 S N 0.505 116.280 115.700 0.125 0.000 2.374 454 S HA -0.278 4.192 4.470 0.000 0.000 0.227 454 S C 2.057 176.691 174.600 0.058 0.000 1.037 454 S CA 2.212 60.472 58.200 0.101 0.000 1.024 454 S CB -0.425 62.829 63.200 0.091 0.000 0.861 454 S HN 0.770 nan 8.310 nan 0.000 0.456 455 R N 1.380 121.907 120.500 0.046 0.000 2.152 455 R HA -0.023 4.317 4.340 0.000 0.000 0.232 455 R C 1.908 178.223 176.300 0.024 0.000 1.117 455 R CA 1.577 57.694 56.100 0.029 0.000 0.981 455 R CB -0.798 29.515 30.300 0.022 0.000 0.870 455 R HN 0.479 nan 8.270 nan 0.000 0.451 456 V N -0.848 119.082 119.914 0.028 0.000 3.623 456 V HA 0.250 4.370 4.120 0.000 0.000 0.271 456 V C 0.914 177.019 176.094 0.018 0.000 1.248 456 V CA -0.062 62.250 62.300 0.020 0.000 1.156 456 V CB -0.501 31.333 31.823 0.018 0.000 0.870 456 V HN 0.098 nan 8.190 nan 0.000 0.453 457 L N 3.056 124.293 121.223 0.024 0.000 2.453 457 L HA 0.303 4.643 4.340 0.000 0.000 0.272 457 L C -1.804 175.073 176.870 0.011 0.000 1.182 457 L CA -1.472 53.377 54.840 0.016 0.000 0.858 457 L CB 0.491 42.562 42.059 0.021 0.000 1.120 457 L HN 0.152 nan 8.230 nan 0.000 0.474 458 P HA 0.062 nan 4.420 nan 0.000 0.267 458 P C 0.638 177.941 177.300 0.006 0.000 1.209 458 P CA 0.441 63.544 63.100 0.006 0.000 0.763 458 P CB 1.097 32.799 31.700 0.003 0.000 0.816 459 G N 1.730 110.534 108.800 0.007 0.000 2.179 459 G HA2 -0.239 3.721 3.960 0.000 0.000 0.220 459 G HA3 -0.239 3.721 3.960 0.000 0.000 0.220 459 G C 0.542 175.445 174.900 0.006 0.000 0.990 459 G CA 0.110 45.213 45.100 0.006 0.000 0.646 459 G HN 0.388 nan 8.290 nan 0.000 0.517 460 V N 0.553 120.471 119.914 0.008 0.000 2.484 460 V HA 0.382 4.502 4.120 0.000 0.000 0.236 460 V C 1.630 177.728 176.094 0.007 0.000 1.062 460 V CA 0.880 63.185 62.300 0.008 0.000 1.081 460 V CB -0.147 31.684 31.823 0.013 0.000 0.751 460 V HN 0.270 nan 8.190 nan 0.000 0.484 461 L N 1.434 122.662 121.223 0.009 0.000 2.315 461 L HA 0.239 4.579 4.340 0.000 0.000 0.283 461 L C 0.261 177.136 176.870 0.008 0.000 1.089 461 L CA 0.163 55.008 54.840 0.007 0.000 0.833 461 L CB 1.117 43.181 42.059 0.008 0.000 1.170 461 L HN 0.159 nan 8.230 nan 0.000 0.442 462 S N 4.107 119.811 115.700 0.007 0.000 4.139 462 S HA 0.023 4.493 4.470 0.000 0.000 0.215 462 S C 0.791 175.398 174.600 0.013 0.000 1.390 462 S CA -0.046 58.160 58.200 0.009 0.000 0.885 462 S CB -0.483 62.721 63.200 0.007 0.000 1.560 462 S HN 0.654 nan 8.310 nan 0.000 0.449 463 E N 0.302 120.511 120.200 0.015 0.000 3.413 463 E HA -0.135 4.215 4.350 0.000 0.000 0.300 463 E C -1.909 174.705 176.600 0.023 0.000 0.891 463 E CA 0.202 56.614 56.400 0.020 0.000 1.050 463 E CB -1.746 27.968 29.700 0.023 0.000 1.534 463 E HN 0.481 nan 8.360 nan 0.000 0.436 480 P HA 0.425 nan 4.420 nan 0.000 0.268 480 P C -0.598 176.669 177.300 -0.056 0.000 1.205 480 P CA -0.394 62.652 63.100 -0.089 0.000 0.771 480 P CB 1.156 32.850 31.700 -0.010 0.000 0.858 481 V N 0.595 120.354 119.914 -0.259 0.000 2.919 481 V HA 0.707 4.827 4.120 0.000 0.000 0.316 481 V C -1.303 174.579 176.094 -0.354 0.000 1.077 481 V CA -0.817 61.389 62.300 -0.158 0.000 0.977 481 V CB 1.654 33.362 31.823 -0.192 0.000 1.039 481 V HN 0.424 nan 8.190 nan 0.000 0.441 482 Y N 0.457 120.759 120.300 0.004 0.000 2.562 482 Y HA 0.776 5.326 4.550 0.000 0.000 0.345 482 Y C 0.307 176.208 175.900 0.002 0.000 1.045 482 Y CA -0.370 57.733 58.100 0.005 0.000 1.028 482 Y CB 2.584 41.059 38.460 0.025 0.000 1.297 482 Y HN 0.974 nan 8.280 nan 0.000 0.463 483 T N -0.188 114.458 114.554 0.152 0.000 2.831 483 T HA 0.342 4.692 4.350 0.000 0.000 0.287 483 T C 0.948 175.689 174.700 0.069 0.000 1.070 483 T CA -0.489 61.659 62.100 0.080 0.000 1.010 483 T CB 1.631 70.511 68.868 0.020 0.000 1.264 483 T HN 0.693 nan 8.240 nan 0.000 0.532 484 R N 1.175 121.697 120.500 0.038 0.000 2.224 484 R HA -0.097 4.243 4.340 0.000 0.000 0.255 484 R C -1.524 174.796 176.300 0.034 0.000 1.130 484 R CA 2.013 58.131 56.100 0.030 0.000 0.957 484 R CB -1.730 28.578 30.300 0.014 0.000 0.907 484 R HN 0.463 nan 8.270 nan 0.000 0.446 485 P HA -0.063 nan 4.420 nan 0.000 0.254 485 P C -0.347 176.998 177.300 0.074 0.000 1.186 485 P CA 0.552 63.677 63.100 0.041 0.000 0.868 485 P CB 0.427 32.122 31.700 -0.008 0.000 0.856 486 R N 3.186 123.724 120.500 0.063 0.000 2.091 486 R HA -0.119 4.221 4.340 0.000 0.000 0.238 486 R C 0.535 176.873 176.300 0.063 0.000 1.136 486 R CA 1.339 57.470 56.100 0.051 0.000 0.959 486 R CB 0.312 30.633 30.300 0.035 0.000 0.856 486 R HN 0.500 nan 8.270 nan 0.000 0.437 487 E N -1.049 119.204 120.200 0.088 0.000 2.275 487 E HA 0.143 4.494 4.350 0.000 0.000 0.270 487 E C -2.150 174.553 176.600 0.171 0.000 0.882 487 E CA -0.777 55.682 56.400 0.099 0.000 0.758 487 E CB 1.426 31.159 29.700 0.054 0.000 1.195 487 E HN 0.164 nan 8.360 nan 0.000 0.419 488 Y N 4.410 124.727 120.300 0.029 0.000 2.396 488 Y HA 0.350 4.900 4.550 0.000 0.000 0.332 488 Y C -0.390 175.523 175.900 0.022 0.000 1.034 488 Y CA -0.717 57.398 58.100 0.025 0.000 1.057 488 Y CB 1.147 39.624 38.460 0.029 0.000 1.220 488 Y HN 0.674 nan 8.280 nan 0.000 0.440 489 R N 4.136 124.285 120.500 -0.585 0.000 3.525 489 R HA -0.207 4.133 4.340 0.000 0.000 0.276 489 R C 0.923 177.124 176.300 -0.165 0.000 1.116 489 R CA 1.195 57.028 56.100 -0.444 0.000 0.745 489 R CB -2.065 27.921 30.300 -0.522 0.000 1.185 489 R HN 1.663 nan 8.270 nan 0.000 0.454 490 G N -0.859 107.884 108.800 -0.094 0.000 2.184 490 G HA2 -0.365 3.595 3.960 0.000 0.000 0.264 490 G HA3 -0.365 3.595 3.960 0.000 0.000 0.264 490 G C 0.251 175.152 174.900 0.001 0.000 0.975 490 G CA 0.675 45.753 45.100 -0.036 0.000 0.642 490 G HN 0.356 nan 8.290 nan 0.000 0.536 491 M N 0.999 120.617 119.600 0.029 0.000 2.084 491 M HA 0.370 4.850 4.480 0.000 0.000 0.351 491 M C 0.197 176.551 176.300 0.091 0.000 1.240 491 M CA 0.063 55.408 55.300 0.075 0.000 1.083 491 M CB 1.126 33.796 32.600 0.117 0.000 1.593 491 M HN 0.024 nan 8.290 nan 0.000 0.463 492 K N 2.520 122.952 120.400 0.055 0.000 2.182 492 K HA 0.496 4.816 4.320 0.000 0.000 0.262 492 K C -0.735 175.843 176.600 -0.037 0.000 0.957 492 K CA -0.838 55.463 56.287 0.023 0.000 0.842 492 K CB 2.149 34.650 32.500 0.002 0.000 1.099 492 K HN 0.382 nan 8.250 nan 0.000 0.438 493 V N 4.269 124.131 119.914 -0.086 0.000 2.617 493 V HA -0.017 4.103 4.120 0.000 0.000 0.304 493 V C -2.040 173.861 176.094 -0.322 0.000 1.040 493 V CA -1.075 61.023 62.300 -0.337 0.000 1.149 493 V CB -0.189 31.502 31.823 -0.221 0.000 0.914 493 V HN 0.645 nan 8.190 nan 0.000 0.487 494 P HA 0.061 nan 4.420 nan 0.000 0.257 494 P C 0.570 177.777 177.300 -0.155 0.000 1.189 494 P CA 0.021 62.973 63.100 -0.247 0.000 0.780 494 P CB 0.355 31.904 31.700 -0.250 0.000 0.772 495 E N 2.673 122.822 120.200 -0.085 0.000 2.208 495 E HA -0.299 4.051 4.350 0.000 0.000 0.202 495 E C 1.178 177.763 176.600 -0.024 0.000 1.014 495 E CA 1.786 58.161 56.400 -0.042 0.000 0.819 495 E CB -0.827 28.863 29.700 -0.017 0.000 0.735 495 E HN 0.590 nan 8.360 nan 0.000 0.469 496 E N 1.071 121.256 120.200 -0.024 0.000 2.021 496 E HA -0.173 4.177 4.350 0.000 0.000 0.200 496 E C 2.132 178.723 176.600 -0.015 0.000 1.015 496 E CA 1.475 57.872 56.400 -0.004 0.000 0.824 496 E CB -0.452 29.248 29.700 0.000 0.000 0.762 496 E HN 0.225 nan 8.360 nan 0.000 0.454 497 L N 0.594 121.800 121.223 -0.030 0.000 2.270 497 L HA -0.174 4.166 4.340 0.000 0.000 0.217 497 L C 0.354 177.214 176.870 -0.018 0.000 1.107 497 L CA 0.466 55.300 54.840 -0.010 0.000 0.772 497 L CB -0.584 41.465 42.059 -0.015 0.000 0.902 497 L HN 0.088 nan 8.230 nan 0.000 0.439 498 L N -1.219 119.987 121.223 -0.028 0.000 2.280 498 L HA 0.405 4.745 4.340 0.000 0.000 0.287 498 L C 0.109 176.969 176.870 -0.018 0.000 1.023 498 L CA -0.029 54.798 54.840 -0.021 0.000 0.819 498 L CB 1.521 43.572 42.059 -0.014 0.000 1.212 498 L HN -0.122 nan 8.230 nan 0.000 0.420 499 S N 1.772 117.435 115.700 -0.061 0.000 3.027 499 S HA 0.227 4.697 4.470 0.000 0.000 0.809 499 S C -0.153 174.299 174.600 -0.248 0.000 0.729 499 S CA 0.229 58.370 58.200 -0.099 0.000 1.515 499 S CB -0.714 62.528 63.200 0.070 0.000 1.062 499 S HN 1.319 nan 8.310 nan 0.000 0.682 500 G N 2.785 111.279 108.800 -0.510 0.000 2.413 500 G HA2 0.575 4.535 3.960 0.000 0.000 0.285 500 G HA3 0.575 4.535 3.960 0.000 0.000 0.285 500 G C -0.517 173.967 174.900 -0.694 0.000 1.337 500 G CA -0.562 44.186 45.100 -0.588 0.000 1.324 500 G HN 0.617 nan 8.290 nan 0.000 0.611 501 H N 1.379 120.123 119.070 -0.543 0.000 3.436 501 H HA 0.043 4.599 4.556 0.000 0.000 0.244 501 H C 1.154 176.388 175.328 -0.156 0.000 1.009 501 H CA 0.855 56.751 56.048 -0.253 0.000 1.129 501 H CB 1.062 30.723 29.762 -0.169 0.000 1.473 501 H HN 0.834 nan 8.280 nan 0.000 0.510 502 H N -0.717 118.405 119.070 0.087 0.000 2.542 502 H HA 0.377 4.933 4.556 0.000 0.000 0.283 502 H C 0.795 176.126 175.328 0.005 0.000 1.059 502 H CA -0.180 55.892 56.048 0.041 0.000 1.162 502 H CB 0.464 30.253 29.762 0.046 0.000 1.539 502 H HN 0.000 nan 8.280 nan 0.000 0.543 503 K N 0.574 120.913 120.400 -0.102 0.000 2.554 503 K HA 0.188 4.508 4.320 0.000 0.000 0.211 503 K C 0.835 177.380 176.600 -0.090 0.000 1.226 503 K CA 0.020 56.267 56.287 -0.066 0.000 1.025 503 K CB 0.741 33.190 32.500 -0.086 0.000 1.021 503 K HN 0.146 nan 8.250 nan 0.000 0.600 504 L N 0.999 122.150 121.223 -0.121 0.000 2.021 504 L HA -0.218 4.122 4.340 0.000 0.000 0.215 504 L C 2.129 178.914 176.870 -0.141 0.000 1.074 504 L CA 1.857 56.612 54.840 -0.142 0.000 0.760 504 L CB -0.524 41.444 42.059 -0.151 0.000 0.889 504 L HN 0.173 nan 8.230 nan 0.000 0.433 505 I N -1.443 119.068 120.570 -0.099 0.000 3.035 505 I HA -0.121 4.049 4.170 0.000 0.000 0.271 505 I C 2.501 178.639 176.117 0.036 0.000 1.190 505 I CA 0.400 61.662 61.300 -0.063 0.000 1.472 505 I CB -0.126 37.839 38.000 -0.058 0.000 1.116 505 I HN 0.293 nan 8.210 nan 0.000 0.443 506 E N 1.961 122.173 120.200 0.021 0.000 2.047 506 E HA -0.179 4.171 4.350 0.000 0.000 0.191 506 E C 2.361 178.982 176.600 0.034 0.000 0.987 506 E CA 1.089 57.512 56.400 0.039 0.000 0.799 506 E CB 0.025 29.747 29.700 0.037 0.000 0.752 506 E HN 0.418 nan 8.360 nan 0.000 0.449 507 L N -0.401 120.825 121.223 0.006 0.000 2.129 507 L HA -0.187 4.153 4.340 0.000 0.000 0.212 507 L C 1.995 178.795 176.870 -0.117 0.000 1.087 507 L CA 1.008 55.831 54.840 -0.027 0.000 0.757 507 L CB -0.450 41.580 42.059 -0.050 0.000 0.896 507 L HN 0.329 nan 8.230 nan 0.000 0.434 508 W N 0.346 121.426 121.300 -0.367 0.000 3.077 508 W HA -0.026 4.634 4.660 0.000 0.000 0.245 508 W C 2.328 178.748 176.519 -0.166 0.000 1.316 508 W CA 0.286 57.367 57.345 -0.440 0.000 1.537 508 W CB 0.045 29.289 29.460 -0.360 0.000 1.131 508 W HN -0.017 nan 8.180 nan 0.000 0.695 509 K N 0.005 120.460 120.400 0.092 0.000 2.029 509 K HA -0.022 4.298 4.320 0.000 0.000 0.205 509 K C 1.953 178.581 176.600 0.047 0.000 1.042 509 K CA 0.664 57.016 56.287 0.108 0.000 0.949 509 K CB -1.263 31.291 32.500 0.089 0.000 0.740 509 K HN 0.201 nan 8.250 nan 0.000 0.442 510 L N 0.161 121.395 121.223 0.018 0.000 2.013 510 L HA -0.216 4.124 4.340 0.000 0.000 0.212 510 L C 2.237 179.052 176.870 -0.092 0.000 1.073 510 L CA 1.635 56.473 54.840 -0.003 0.000 0.753 510 L CB -0.394 41.671 42.059 0.010 0.000 0.890 510 L HN 0.194 nan 8.230 nan 0.000 0.432 511 W N -0.172 120.790 121.300 -0.563 0.000 2.292 511 W HA -0.276 4.385 4.660 0.000 0.000 0.304 511 W C 2.727 178.820 176.519 -0.709 0.000 1.228 511 W CA 2.075 58.808 57.345 -1.020 0.000 1.241 511 W CB -0.416 28.197 29.460 -1.411 0.000 1.142 511 W HN 0.409 nan 8.180 nan 0.000 0.520 512 H N -2.187 116.900 119.070 0.028 0.000 2.460 512 H HA 0.194 4.750 4.556 0.000 0.000 0.297 512 H C 2.159 177.509 175.328 0.037 0.000 1.023 512 H CA 0.634 56.706 56.048 0.041 0.000 1.321 512 H CB -0.441 29.372 29.762 0.084 0.000 1.455 512 H HN -0.076 nan 8.280 nan 0.000 0.539 513 R N 0.982 121.573 120.500 0.152 0.000 2.316 513 R HA -0.042 4.298 4.340 0.000 0.000 0.232 513 R C 1.364 177.707 176.300 0.071 0.000 1.137 513 R CA 0.812 56.971 56.100 0.099 0.000 1.012 513 R CB -0.064 30.282 30.300 0.077 0.000 0.859 513 R HN 0.430 nan 8.270 nan 0.000 0.474 514 I N -1.731 118.875 120.570 0.060 0.000 4.592 514 I HA 0.024 4.194 4.170 0.000 0.000 0.329 514 I C 1.673 177.829 176.117 0.065 0.000 1.309 514 I CA -0.077 61.257 61.300 0.056 0.000 1.243 514 I CB 0.148 38.182 38.000 0.057 0.000 1.241 514 I HN 0.027 nan 8.210 nan 0.000 0.434 515 E N 1.621 121.864 120.200 0.072 0.000 2.482 515 E HA -0.114 4.236 4.350 0.000 0.000 0.196 515 E C 1.369 178.011 176.600 0.070 0.000 1.047 515 E CA 0.787 57.241 56.400 0.091 0.000 0.869 515 E CB 0.293 30.057 29.700 0.108 0.000 0.836 515 E HN 0.355 nan 8.360 nan 0.000 0.520 516 N N -0.777 117.965 118.700 0.069 0.000 2.482 516 N HA -0.069 4.671 4.740 0.000 0.000 0.179 516 N C 1.729 177.258 175.510 0.033 0.000 1.039 516 N CA 1.449 54.529 53.050 0.051 0.000 0.884 516 N CB -0.057 38.464 38.487 0.057 0.000 1.113 516 N HN 0.230 nan 8.380 nan 0.000 0.440 517 T N -0.898 113.676 114.554 0.034 0.000 2.708 517 T HA -0.139 4.211 4.350 0.000 0.000 0.266 517 T C 1.994 176.701 174.700 0.012 0.000 1.037 517 T CA 1.796 63.910 62.100 0.024 0.000 1.146 517 T CB -0.995 67.890 68.868 0.028 0.000 0.865 517 T HN 0.023 nan 8.240 nan 0.000 0.435 518 V N -0.162 119.757 119.914 0.008 0.000 3.141 518 V HA 0.162 4.282 4.120 0.000 0.000 0.265 518 V C 2.144 178.228 176.094 -0.016 0.000 1.126 518 V CA 1.071 63.365 62.300 -0.010 0.000 1.141 518 V CB -0.892 30.917 31.823 -0.025 0.000 0.743 518 V HN 0.454 nan 8.190 nan 0.000 0.492 519 K N -0.049 120.348 120.400 -0.006 0.000 2.211 519 K HA 0.142 4.462 4.320 0.000 0.000 0.201 519 K C 1.724 178.323 176.600 -0.003 0.000 1.052 519 K CA 0.518 56.801 56.287 -0.007 0.000 0.973 519 K CB -0.034 32.467 32.500 0.002 0.000 0.766 519 K HN 0.273 nan 8.250 nan 0.000 0.466 520 K N 0.688 121.090 120.400 0.003 0.000 2.404 520 K HA 0.076 4.396 4.320 0.000 0.000 0.194 520 K C 0.715 177.315 176.600 0.000 0.000 1.023 520 K CA 0.254 56.543 56.287 0.003 0.000 1.094 520 K CB 0.594 33.099 32.500 0.008 0.000 0.841 520 K HN -0.026 nan 8.250 nan 0.000 0.523 521 R N 0.646 121.144 120.500 -0.003 0.000 2.748 521 R HA 0.146 4.486 4.340 0.000 0.000 0.395 521 R C -1.693 174.600 176.300 -0.013 0.000 1.128 521 R CA -1.137 54.960 56.100 -0.006 0.000 1.042 521 R CB 0.327 30.625 30.300 -0.004 0.000 1.392 521 R HN -0.146 nan 8.270 nan 0.000 0.582 522 P HA -0.216 nan 4.420 nan 0.000 0.219 522 P C 0.009 177.295 177.300 -0.023 0.000 1.149 522 P CA 1.542 64.629 63.100 -0.021 0.000 0.835 522 P CB 0.320 32.010 31.700 -0.018 0.000 0.778 523 D N -3.390 117.000 120.400 -0.017 0.000 2.912 523 D HA 0.349 4.989 4.640 0.000 0.000 0.170 523 D C 0.863 177.155 176.300 -0.014 0.000 1.484 523 D CA 0.034 54.023 54.000 -0.018 0.000 1.542 523 D CB 0.666 41.456 40.800 -0.016 0.000 1.344 523 D HN -0.059 nan 8.370 nan 0.000 0.222 524 L N -0.877 120.340 121.223 -0.010 0.000 2.523 524 L HA 0.186 4.526 4.340 0.000 0.000 0.315 524 L C -0.229 176.638 176.870 -0.005 0.000 0.678 524 L CA -0.361 54.475 54.840 -0.007 0.000 1.156 524 L CB -0.078 41.976 42.059 -0.009 0.000 1.712 524 L HN -0.088 nan 8.230 nan 0.000 0.336 525 I N 0.595 121.163 120.570 -0.004 0.000 2.731 525 I HA -0.011 4.159 4.170 0.000 0.000 0.260 525 I C -1.159 174.957 176.117 -0.002 0.000 1.138 525 I CA 0.234 61.533 61.300 -0.002 0.000 1.461 525 I CB -0.682 37.318 38.000 -0.001 0.000 1.128 525 I HN 0.429 nan 8.210 nan 0.000 0.438 526 P HA -0.238 nan 4.420 nan 0.000 0.216 526 P C 1.478 178.776 177.300 -0.002 0.000 1.153 526 P CA 1.600 64.698 63.100 -0.003 0.000 0.858 526 P CB -0.007 31.690 31.700 -0.005 0.000 0.789 527 K N -0.510 119.888 120.400 -0.004 0.000 2.167 527 K HA -0.073 4.247 4.320 0.000 0.000 0.203 527 K C 1.054 177.654 176.600 -0.000 0.000 1.052 527 K CA 1.076 57.361 56.287 -0.002 0.000 0.956 527 K CB -0.240 32.257 32.500 -0.005 0.000 0.735 527 K HN -0.029 nan 8.250 nan 0.000 0.451 528 D N 0.820 121.220 120.400 -0.001 0.000 2.324 528 D HA 0.007 4.647 4.640 0.000 0.000 0.235 528 D C 1.312 177.613 176.300 0.002 0.000 1.095 528 D CA 0.347 54.348 54.000 0.001 0.000 0.871 528 D CB 0.421 41.222 40.800 0.001 0.000 0.906 528 D HN 0.286 nan 8.370 nan 0.000 0.522 529 L N -0.357 120.867 121.223 0.002 0.000 2.327 529 L HA 0.033 4.373 4.340 0.000 0.000 0.192 529 L C 1.120 177.992 176.870 0.003 0.000 1.158 529 L CA 0.668 55.510 54.840 0.002 0.000 0.813 529 L CB -0.311 41.749 42.059 0.001 0.000 1.021 529 L HN -0.234 nan 8.230 nan 0.000 0.481 530 T N 1.406 115.962 114.554 0.003 0.000 4.313 530 T HA 0.086 4.436 4.350 0.000 0.000 0.272 530 T C 0.573 175.276 174.700 0.005 0.000 1.298 530 T CA 0.262 62.364 62.100 0.004 0.000 1.124 530 T CB -0.063 68.808 68.868 0.004 0.000 1.352 530 T HN 0.371 nan 8.240 nan 0.000 1.013 531 E N 0.834 121.037 120.200 0.005 0.000 1.943 531 E HA -0.080 4.270 4.350 0.000 0.000 0.266 531 E C 1.120 177.723 176.600 0.005 0.000 1.062 531 E CA -0.062 56.341 56.400 0.006 0.000 1.899 531 E CB -0.818 28.885 29.700 0.006 0.000 3.398 531 E HN 0.417 nan 8.360 nan 0.000 1.027 532 L N 1.665 122.891 121.223 0.005 0.000 2.265 532 L HA 0.012 4.352 4.340 0.000 0.000 0.215 532 L C 0.975 177.848 176.870 0.005 0.000 1.117 532 L CA 2.056 56.899 54.840 0.005 0.000 0.782 532 L CB -0.029 42.032 42.059 0.004 0.000 0.914 532 L HN 0.210 nan 8.230 nan 0.000 0.441 533 E N -0.798 119.404 120.200 0.004 0.000 2.603 533 E HA 0.055 4.405 4.350 0.000 0.000 0.211 533 E C -0.129 176.474 176.600 0.004 0.000 0.995 533 E CA -0.113 56.289 56.400 0.004 0.000 0.990 533 E CB 0.595 30.297 29.700 0.004 0.000 1.036 533 E HN 0.071 nan 8.360 nan 0.000 0.475 534 K N 2.075 122.478 120.400 0.004 0.000 3.122 534 K HA 0.091 4.411 4.320 0.000 0.000 0.193 534 K C -0.867 175.736 176.600 0.005 0.000 1.141 534 K CA -0.342 55.948 56.287 0.004 0.000 0.975 534 K CB 0.003 32.505 32.500 0.005 0.000 1.173 534 K HN 0.097 nan 8.250 nan 0.000 0.546 535 D N 0.000 120.403 120.400 0.005 0.000 6.856 535 D HA 0.000 4.640 4.640 0.000 0.000 0.175 535 D CA 0.000 54.003 54.000 0.005 0.000 0.868 535 D CB 0.000 40.803 40.800 0.005 0.000 0.688 535 D HN 0.000 nan 8.370 nan 0.000 0.683