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 1zy7_1_B DATA FIRST_RESID 306 DATA SEQUENCE SRQPIPSXXX XLHLPQVLAD AVSRLVLGKF GDLTDNFSSP HARRKVLAGV DATA SEQUENCE VMTTGTDVKD AKVISVSTGT KCINGEYMSD RGLALNDCHA EIISRRSLLR DATA SEQUENCE FLYTQLELYL NNKDDQKRSI FQKSERGGFR LKENVQFHLY ISTSPCGDAR DATA SEQUENCE IFSPHEXXXX XXXXXXXXRK ARGQLRTKIE SGEGTIPVXX XXXXXXXXXX DATA SEQUENCE XXXXXLLTMS CSDKIARWNV VGIQGSLLSI FVEPIYFSSI ILGSLYHGDH DATA SEQUENCE LSRAMYQRIS NIEDLPPLYT LNKPLLSGIS NAEARQPGKA PNFSVNWTVG DATA SEQUENCE DSAIEVINAT TGKDELGRAS RLCKHALYCR WMRVHGKVPS HLLRSKITKP DATA SEQUENCE NVYHESKLAA KEYQAAKARL FTAFIKAGLG AWVEKPTEQD QFSLT 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 306 S HA 0.000 nan 4.470 nan 0.000 0.327 306 S C 0.000 174.423 174.600 -0.296 0.000 1.055 306 S CA 0.000 57.911 58.200 -0.482 0.000 1.107 306 S CB 0.000 62.655 63.200 -0.908 0.000 0.593 307 R N 1.431 121.898 120.500 -0.056 0.000 2.312 307 R HA 0.310 4.650 4.340 0.000 0.000 0.205 307 R C -0.253 176.170 176.300 0.205 0.000 0.904 307 R CA -0.051 56.142 56.100 0.154 0.000 1.052 307 R CB -0.390 29.957 30.300 0.077 0.000 1.014 307 R HN 0.394 nan 8.270 nan 0.000 0.503 308 Q N 2.471 122.351 119.800 0.133 0.000 2.352 308 Q HA 0.326 4.666 4.340 0.000 0.000 0.260 308 Q C -2.195 173.896 176.000 0.153 0.000 0.976 308 Q CA -2.208 53.647 55.803 0.087 0.000 0.881 308 Q CB 0.553 29.318 28.738 0.045 0.000 1.235 308 Q HN 0.099 nan 8.270 nan 0.000 0.419 309 P HA 0.155 nan 4.420 nan 0.000 0.269 309 P C -0.440 176.934 177.300 0.123 0.000 1.215 309 P CA 0.093 63.226 63.100 0.055 0.000 0.780 309 P CB 0.481 32.172 31.700 -0.016 0.000 0.898 310 I N 3.533 124.205 120.570 0.170 0.000 2.405 310 I HA 0.265 4.435 4.170 0.000 0.000 0.280 310 I C -2.055 174.143 176.117 0.136 0.000 1.027 310 I CA -2.603 58.787 61.300 0.150 0.000 1.161 310 I CB 1.432 39.544 38.000 0.186 0.000 1.300 310 I HN 0.156 nan 8.210 nan 0.000 0.463 311 P HA 0.049 nan 4.420 nan 0.000 0.268 311 P C 0.047 177.394 177.300 0.078 0.000 1.208 311 P CA -0.122 63.027 63.100 0.082 0.000 0.777 311 P CB 0.597 32.332 31.700 0.057 0.000 0.875 318 H N 3.546 122.625 119.070 0.016 0.000 2.895 318 H HA 0.526 5.082 4.556 0.000 0.000 0.373 318 H C -0.874 174.450 175.328 -0.007 0.000 1.174 318 H CA -0.831 55.213 56.048 -0.006 0.000 1.144 318 H CB 2.163 31.906 29.762 -0.032 0.000 1.793 318 H HN 0.479 nan 8.280 nan 0.000 0.551 319 L N 3.873 125.159 121.223 0.106 0.000 2.477 319 L HA 0.007 4.347 4.340 0.000 0.000 0.272 319 L C -1.061 175.836 176.870 0.046 0.000 1.157 319 L CA -1.251 53.621 54.840 0.054 0.000 0.889 319 L CB 0.296 42.373 42.059 0.030 0.000 1.158 319 L HN 0.429 nan 8.230 nan 0.000 0.473 320 P HA -0.255 nan 4.420 nan 0.000 0.215 320 P C 1.209 178.497 177.300 -0.020 0.000 1.163 320 P CA 1.169 64.279 63.100 0.017 0.000 0.894 320 P CB 0.301 32.013 31.700 0.020 0.000 0.791 321 Q N -0.132 119.653 119.800 -0.025 0.000 2.167 321 Q HA -0.066 4.274 4.340 0.000 0.000 0.202 321 Q C 2.077 178.049 176.000 -0.047 0.000 0.970 321 Q CA 1.146 56.922 55.803 -0.045 0.000 0.855 321 Q CB -1.198 27.516 28.738 -0.040 0.000 0.911 321 Q HN -0.004 nan 8.270 nan 0.000 0.438 322 V N 0.388 120.281 119.914 -0.034 0.000 2.295 322 V HA -0.225 3.895 4.120 0.000 0.000 0.246 322 V C 2.175 178.227 176.094 -0.071 0.000 1.049 322 V CA 1.606 63.883 62.300 -0.039 0.000 1.024 322 V CB -0.704 31.110 31.823 -0.014 0.000 0.648 322 V HN 0.384 nan 8.190 nan 0.000 0.447 323 L N 0.880 122.051 121.223 -0.088 0.000 2.017 323 L HA -0.070 4.270 4.340 0.000 0.000 0.208 323 L C 2.460 179.230 176.870 -0.166 0.000 1.073 323 L CA 2.377 57.106 54.840 -0.186 0.000 0.745 323 L CB -0.996 40.917 42.059 -0.242 0.000 0.894 323 L HN 0.215 nan 8.230 nan 0.000 0.432 324 A N -0.625 122.131 122.820 -0.107 0.000 1.883 324 A HA -0.242 4.078 4.320 0.000 0.000 0.217 324 A C 2.006 179.535 177.584 -0.092 0.000 1.186 324 A CA 2.039 54.030 52.037 -0.077 0.000 0.624 324 A CB -0.947 18.012 19.000 -0.068 0.000 0.822 324 A HN 0.553 nan 8.150 nan 0.000 0.444 325 D N -0.036 120.310 120.400 -0.090 0.000 2.117 325 D HA -0.025 4.615 4.640 0.000 0.000 0.197 325 D C 2.230 178.460 176.300 -0.117 0.000 0.987 325 D CA 1.504 55.449 54.000 -0.093 0.000 0.829 325 D CB -0.487 40.273 40.800 -0.067 0.000 0.961 325 D HN 0.432 nan 8.370 nan 0.000 0.460 326 A N 0.662 123.412 122.820 -0.115 0.000 1.877 326 A HA -0.126 4.194 4.320 0.000 0.000 0.216 326 A C 2.544 180.043 177.584 -0.141 0.000 1.186 326 A CA 1.171 53.139 52.037 -0.116 0.000 0.620 326 A CB -0.811 18.120 19.000 -0.116 0.000 0.822 326 A HN 0.130 nan 8.150 nan 0.000 0.443 327 V N 1.133 120.948 119.914 -0.166 0.000 2.287 327 V HA -0.284 3.836 4.120 0.000 0.000 0.248 327 V C 3.048 178.959 176.094 -0.304 0.000 1.053 327 V CA 2.582 64.783 62.300 -0.164 0.000 1.027 327 V CB -0.975 30.784 31.823 -0.106 0.000 0.646 327 V HN 0.816 nan 8.190 nan 0.000 0.447 328 S N 0.512 115.933 115.700 -0.464 0.000 2.383 328 S HA -0.271 4.199 4.470 0.000 0.000 0.227 328 S C 2.065 176.400 174.600 -0.442 0.000 1.026 328 S CA 1.596 59.273 58.200 -0.871 0.000 0.981 328 S CB -0.559 62.221 63.200 -0.700 0.000 0.818 328 S HN 0.608 nan 8.310 nan 0.000 0.472 329 R N 1.174 121.533 120.500 -0.235 0.000 2.073 329 R HA 0.032 4.372 4.340 0.000 0.000 0.234 329 R C 2.321 178.575 176.300 -0.076 0.000 1.134 329 R CA 1.453 57.483 56.100 -0.116 0.000 0.952 329 R CB -0.503 29.749 30.300 -0.080 0.000 0.850 329 R HN 0.464 nan 8.270 nan 0.000 0.433 330 L N 0.240 121.409 121.223 -0.090 0.000 2.056 330 L HA -0.148 4.192 4.340 0.000 0.000 0.207 330 L C 2.482 179.346 176.870 -0.011 0.000 1.078 330 L CA 0.885 55.702 54.840 -0.039 0.000 0.749 330 L CB -0.292 41.749 42.059 -0.030 0.000 0.901 330 L HN 0.076 nan 8.230 nan 0.000 0.433 331 V N -0.235 119.652 119.914 -0.045 0.000 2.307 331 V HA -0.288 3.832 4.120 0.000 0.000 0.245 331 V C 2.370 178.524 176.094 0.100 0.000 1.045 331 V CA 1.651 63.971 62.300 0.034 0.000 1.024 331 V CB -0.389 31.452 31.823 0.030 0.000 0.651 331 V HN 0.299 nan 8.190 nan 0.000 0.449 332 L N 1.257 122.525 121.223 0.075 0.000 2.012 332 L HA -0.083 4.257 4.340 0.000 0.000 0.210 332 L C 2.386 179.449 176.870 0.322 0.000 1.073 332 L CA 2.514 57.502 54.840 0.247 0.000 0.748 332 L CB -1.310 40.844 42.059 0.158 0.000 0.891 332 L HN 0.296 nan 8.230 nan 0.000 0.431 333 G N -0.928 107.971 108.800 0.164 0.000 2.476 333 G HA2 -0.392 3.568 3.960 0.000 0.000 0.218 333 G HA3 -0.392 3.568 3.960 0.000 0.000 0.218 333 G C 1.692 176.581 174.900 -0.019 0.000 1.164 333 G CA 1.112 46.269 45.100 0.096 0.000 0.768 333 G HN 0.375 nan 8.290 nan 0.000 0.560 334 K N -0.063 120.320 120.400 -0.028 0.000 2.057 334 K HA -0.013 4.307 4.320 0.000 0.000 0.206 334 K C 2.050 178.536 176.600 -0.190 0.000 1.050 334 K CA 0.830 57.019 56.287 -0.164 0.000 0.935 334 K CB -0.654 31.745 32.500 -0.168 0.000 0.715 334 K HN 0.201 nan 8.250 nan 0.000 0.439 335 F N 0.717 120.561 119.950 -0.177 0.000 2.126 335 F HA -0.050 4.477 4.527 0.000 0.000 0.299 335 F C 1.941 177.475 175.800 -0.443 0.000 1.096 335 F CA 2.007 59.908 58.000 -0.164 0.000 1.255 335 F CB -0.930 38.113 39.000 0.072 0.000 0.997 335 F HN 0.141 nan 8.300 nan 0.000 0.479 336 G N -0.295 108.031 108.800 -0.790 0.000 2.440 336 G HA2 -0.294 3.666 3.960 0.000 0.000 0.218 336 G HA3 -0.294 3.666 3.960 0.000 0.000 0.218 336 G C 1.394 175.772 174.900 -0.870 0.000 1.154 336 G CA 1.093 45.154 45.100 -1.733 0.000 0.767 336 G HN 0.331 nan 8.290 nan 0.000 0.552 337 D N 0.355 120.445 120.400 -0.516 0.000 2.178 337 D HA -0.040 4.600 4.640 0.000 0.000 0.201 337 D C 2.382 178.452 176.300 -0.383 0.000 0.980 337 D CA 0.503 54.279 54.000 -0.372 0.000 0.842 337 D CB -0.125 40.501 40.800 -0.291 0.000 0.948 337 D HN 0.321 nan 8.370 nan 0.000 0.472 338 L N -0.036 120.911 121.223 -0.460 0.000 2.591 338 L HA 0.062 4.402 4.340 0.000 0.000 0.228 338 L C 1.245 177.898 176.870 -0.362 0.000 1.133 338 L CA 0.738 55.342 54.840 -0.394 0.000 0.880 338 L CB 0.101 41.921 42.059 -0.399 0.000 1.033 338 L HN 0.037 nan 8.230 nan 0.000 0.450 339 T N -6.023 108.238 114.554 -0.488 0.000 3.337 339 T HA 0.146 4.496 4.350 0.000 0.000 0.299 339 T C 0.189 174.685 174.700 -0.339 0.000 0.998 339 T CA -0.395 61.444 62.100 -0.434 0.000 0.948 339 T CB 0.020 68.480 68.868 -0.680 0.000 1.170 339 T HN 0.080 nan 8.240 nan 0.000 0.508 340 D N 2.711 122.933 120.400 -0.296 0.000 2.746 340 D HA -0.225 4.415 4.640 0.000 0.000 0.241 340 D C -0.024 176.155 176.300 -0.202 0.000 1.140 340 D CA 1.114 54.992 54.000 -0.204 0.000 0.707 340 D CB -2.390 38.331 40.800 -0.130 0.000 1.034 340 D HN 0.831 nan 8.370 nan 0.000 0.423 341 N N 0.032 118.543 118.700 -0.314 0.000 2.740 341 N HA -0.285 4.455 4.740 0.000 0.000 0.248 341 N C -0.093 175.415 175.510 -0.003 0.000 1.062 341 N CA 0.437 53.361 53.050 -0.210 0.000 0.704 341 N CB -1.370 37.112 38.487 -0.008 0.000 0.968 341 N HN 0.451 nan 8.380 nan 0.000 0.547 342 F N -3.125 116.730 119.950 -0.158 0.000 3.034 342 F HA -0.294 4.233 4.527 -0.000 0.000 0.286 342 F C 1.598 177.345 175.800 -0.087 0.000 0.804 342 F CA 0.867 58.778 58.000 -0.148 0.000 1.161 342 F CB -2.396 36.571 39.000 -0.056 0.000 1.317 342 F HN 0.411 nan 8.300 nan 0.000 0.453 343 S N -2.182 113.525 115.700 0.012 0.000 2.511 343 S HA 0.222 4.692 4.470 0.000 0.000 0.214 343 S C 0.863 175.439 174.600 -0.039 0.000 0.997 343 S CA 0.252 58.456 58.200 0.007 0.000 0.908 343 S CB 0.323 63.521 63.200 -0.004 0.000 0.803 343 S HN 0.482 nan 8.310 nan 0.000 0.504 344 S N 2.733 118.383 115.700 -0.084 0.000 2.573 344 S HA 0.252 4.722 4.470 0.000 0.000 0.277 344 S C -1.468 173.055 174.600 -0.128 0.000 1.346 344 S CA -0.872 57.256 58.200 -0.120 0.000 1.034 344 S CB 0.581 63.707 63.200 -0.124 0.000 0.879 344 S HN 0.111 nan 8.310 nan 0.000 0.528 345 P HA -0.096 nan 4.420 nan 0.000 0.217 345 P C 0.353 177.536 177.300 -0.195 0.000 1.148 345 P CA 1.593 64.533 63.100 -0.266 0.000 0.828 345 P CB -0.184 31.227 31.700 -0.481 0.000 0.783 346 H N -1.565 117.472 119.070 -0.055 0.000 2.547 346 H HA 0.278 4.834 4.556 0.000 0.000 0.266 346 H C 1.846 177.336 175.328 0.269 0.000 0.988 346 H CA 0.361 56.405 56.048 -0.007 0.000 1.147 346 H CB -0.150 29.547 29.762 -0.107 0.000 1.365 346 H HN 0.083 nan 8.280 nan 0.000 0.589 347 A N 0.923 123.872 122.820 0.215 0.000 2.067 347 A HA -0.056 4.264 4.320 0.000 0.000 0.219 347 A C 1.215 179.087 177.584 0.480 0.000 1.158 347 A CA 0.256 52.434 52.037 0.236 0.000 0.661 347 A CB -0.086 18.954 19.000 0.066 0.000 0.801 347 A HN 0.107 nan 8.150 nan 0.000 0.452 348 R N 0.570 121.323 120.500 0.421 0.000 2.458 348 R HA 0.323 4.663 4.340 0.000 0.000 0.303 348 R C 0.086 176.551 176.300 0.275 0.000 1.013 348 R CA 0.529 56.827 56.100 0.330 0.000 1.026 348 R CB -0.014 30.476 30.300 0.317 0.000 0.948 348 R HN 0.710 nan 8.270 nan 0.000 0.417 349 R N 0.630 121.231 120.500 0.168 0.000 2.680 349 R HA 0.383 4.723 4.340 0.000 0.000 0.269 349 R C -0.292 176.000 176.300 -0.013 0.000 1.026 349 R CA -0.919 55.207 56.100 0.042 0.000 0.889 349 R CB 1.015 31.348 30.300 0.055 0.000 1.241 349 R HN 0.386 nan 8.270 nan 0.000 0.463 350 K N 0.618 120.972 120.400 -0.076 0.000 2.240 350 K HA 0.325 4.645 4.320 0.000 0.000 0.202 350 K C -0.539 176.012 176.600 -0.081 0.000 1.053 350 K CA 0.588 56.830 56.287 -0.075 0.000 0.973 350 K CB 0.750 33.188 32.500 -0.104 0.000 0.924 350 K HN 0.337 nan 8.250 nan 0.000 0.477 351 V N 2.523 122.371 119.914 -0.110 0.000 2.540 351 V HA 0.374 4.494 4.120 0.000 0.000 0.302 351 V C -1.099 174.916 176.094 -0.132 0.000 1.035 351 V CA -1.013 61.219 62.300 -0.113 0.000 0.873 351 V CB 1.573 33.320 31.823 -0.127 0.000 0.992 351 V HN 0.171 nan 8.190 nan 0.000 0.428 352 L N 4.468 125.613 121.223 -0.129 0.000 2.346 352 L HA 0.998 5.338 4.340 0.000 0.000 0.276 352 L C -0.095 176.730 176.870 -0.074 0.000 1.006 352 L CA 0.013 54.757 54.840 -0.160 0.000 0.817 352 L CB 1.472 43.432 42.059 -0.164 0.000 1.272 352 L HN 0.840 nan 8.230 nan 0.000 0.421 353 A N 2.581 125.389 122.820 -0.020 0.000 2.532 353 A HA 1.025 5.345 4.320 0.000 0.000 0.290 353 A C -0.553 177.131 177.584 0.167 0.000 1.143 353 A CA -0.070 51.996 52.037 0.048 0.000 0.728 353 A CB 1.618 20.633 19.000 0.025 0.000 1.317 353 A HN 1.205 nan 8.150 nan 0.000 0.414 354 G N -1.507 107.426 108.800 0.221 0.000 2.523 354 G HA2 0.586 4.546 3.960 0.000 0.000 0.291 354 G HA3 0.586 4.546 3.960 0.000 0.000 0.291 354 G C -2.043 172.987 174.900 0.218 0.000 1.450 354 G CA -0.283 44.957 45.100 0.232 0.000 0.790 354 G HN 1.232 nan 8.290 nan 0.000 0.496 355 V N 0.146 120.192 119.914 0.222 0.000 2.487 355 V HA 0.653 4.773 4.120 0.000 0.000 0.298 355 V C -0.298 175.946 176.094 0.250 0.000 1.028 355 V CA -0.677 61.775 62.300 0.254 0.000 0.860 355 V CB 1.540 33.533 31.823 0.284 0.000 0.991 355 V HN 0.641 nan 8.190 nan 0.000 0.427 356 V N 5.715 125.800 119.914 0.285 0.000 2.555 356 V HA 0.516 4.636 4.120 0.000 0.000 0.302 356 V C -0.087 176.181 176.094 0.290 0.000 1.038 356 V CA -0.503 61.936 62.300 0.233 0.000 0.887 356 V CB 1.845 33.768 31.823 0.166 0.000 0.991 356 V HN 0.895 nan 8.190 nan 0.000 0.434 357 M N 4.635 124.326 119.600 0.152 0.000 2.300 357 M HA 0.596 5.076 4.480 0.000 0.000 0.348 357 M C -0.171 176.136 176.300 0.012 0.000 1.151 357 M CA -0.189 55.101 55.300 -0.017 0.000 1.046 357 M CB 1.714 34.235 32.600 -0.133 0.000 1.647 357 M HN 0.879 nan 8.290 nan 0.000 0.451 358 T N 0.762 115.325 114.554 0.016 0.000 2.885 358 T HA 0.821 5.171 4.350 0.000 0.000 0.285 358 T C -0.294 174.415 174.700 0.014 0.000 1.019 358 T CA -0.685 61.456 62.100 0.070 0.000 1.010 358 T CB 1.680 70.657 68.868 0.183 0.000 1.022 358 T HN 0.739 nan 8.240 nan 0.000 0.466 359 T N -1.218 113.358 114.554 0.037 0.000 2.916 359 T HA 0.791 5.141 4.350 0.000 0.000 0.292 359 T C 0.929 175.659 174.700 0.050 0.000 1.064 359 T CA -0.167 61.942 62.100 0.016 0.000 1.011 359 T CB 1.052 69.919 68.868 -0.001 0.000 1.152 359 T HN 1.785 nan 8.240 nan 0.000 0.510 360 G N 1.322 110.137 108.800 0.026 0.000 2.574 360 G HA2 -0.269 3.691 3.960 0.000 0.000 0.295 360 G HA3 -0.269 3.691 3.960 0.000 0.000 0.295 360 G C 0.748 175.657 174.900 0.015 0.000 1.300 360 G CA 1.229 46.340 45.100 0.018 0.000 0.944 360 G HN 1.993 nan 8.290 nan 0.000 0.551 361 T N -3.024 111.522 114.554 -0.013 0.000 3.044 361 T HA 0.338 4.688 4.350 0.000 0.000 0.260 361 T C 0.302 175.005 174.700 0.005 0.000 1.019 361 T CA 0.908 62.948 62.100 -0.099 0.000 0.921 361 T CB 0.555 69.346 68.868 -0.129 0.000 1.053 361 T HN 0.531 nan 8.240 nan 0.000 0.533 362 D N 1.646 122.093 120.400 0.079 0.000 2.313 362 D HA 0.273 4.913 4.640 0.000 0.000 0.239 362 D C 1.408 177.786 176.300 0.131 0.000 1.142 362 D CA -0.212 53.841 54.000 0.089 0.000 0.847 362 D CB 2.072 42.900 40.800 0.048 0.000 1.082 362 D HN -0.073 nan 8.370 nan 0.000 0.480 363 V N 4.861 124.856 119.914 0.135 0.000 2.469 363 V HA -0.323 3.797 4.120 0.000 0.000 0.251 363 V C 2.237 178.332 176.094 0.002 0.000 1.064 363 V CA 2.069 64.394 62.300 0.042 0.000 1.066 363 V CB -0.609 31.217 31.823 0.005 0.000 0.667 363 V HN 0.589 nan 8.190 nan 0.000 0.461 364 K N 0.311 120.721 120.400 0.018 0.000 2.362 364 K HA -0.129 4.191 4.320 0.000 0.000 0.200 364 K C 1.310 177.918 176.600 0.014 0.000 1.046 364 K CA 1.634 57.926 56.287 0.009 0.000 0.952 364 K CB -0.469 32.037 32.500 0.011 0.000 0.753 364 K HN 0.341 nan 8.250 nan 0.000 0.466 365 D N 1.412 121.828 120.400 0.026 0.000 2.312 365 D HA 0.032 4.672 4.640 0.000 0.000 0.211 365 D C 0.280 176.594 176.300 0.023 0.000 0.964 365 D CA 0.820 54.837 54.000 0.029 0.000 0.877 365 D CB -0.234 40.590 40.800 0.040 0.000 0.924 365 D HN 0.410 nan 8.370 nan 0.000 0.515 366 A N 1.139 123.965 122.820 0.009 0.000 2.603 366 A HA -0.035 4.285 4.320 0.000 0.000 0.235 366 A C 0.534 178.130 177.584 0.019 0.000 1.035 366 A CA 0.622 52.661 52.037 0.003 0.000 0.755 366 A CB -0.057 18.921 19.000 -0.037 0.000 0.954 366 A HN 0.099 nan 8.150 nan 0.000 0.511 367 K N 2.423 122.840 120.400 0.028 0.000 2.397 367 K HA 0.544 4.864 4.320 0.000 0.000 0.253 367 K C -1.247 175.385 176.600 0.054 0.000 0.932 367 K CA -0.677 55.632 56.287 0.036 0.000 0.795 367 K CB 1.732 34.242 32.500 0.017 0.000 1.159 367 K HN 0.429 nan 8.250 nan 0.000 0.424 368 V N 6.496 126.470 119.914 0.101 0.000 2.455 368 V HA 0.058 4.178 4.120 0.000 0.000 0.273 368 V C 1.094 177.282 176.094 0.156 0.000 1.045 368 V CA -0.338 62.061 62.300 0.165 0.000 0.976 368 V CB 0.861 32.816 31.823 0.219 0.000 0.993 368 V HN 0.817 nan 8.190 nan 0.000 0.475 369 I N 3.215 123.820 120.570 0.057 0.000 2.628 369 I HA 0.098 4.268 4.170 0.000 0.000 0.255 369 I C 1.061 177.124 176.117 -0.090 0.000 1.119 369 I CA 1.006 62.199 61.300 -0.179 0.000 1.448 369 I CB -0.031 37.803 38.000 -0.276 0.000 1.133 369 I HN 0.774 nan 8.210 nan 0.000 0.438 370 S N -0.051 115.730 115.700 0.136 0.000 2.556 370 S HA 0.769 5.239 4.470 0.000 0.000 0.271 370 S C -0.910 173.913 174.600 0.371 0.000 1.135 370 S CA -0.610 57.721 58.200 0.218 0.000 0.858 370 S CB 2.700 65.969 63.200 0.115 0.000 1.114 370 S HN -0.158 nan 8.310 nan 0.000 0.468 371 V N 1.776 121.968 119.914 0.464 0.000 2.841 371 V HA 0.938 5.058 4.120 0.000 0.000 0.310 371 V C -0.472 175.791 176.094 0.281 0.000 1.090 371 V CA -0.198 62.309 62.300 0.345 0.000 0.930 371 V CB 1.899 33.932 31.823 0.349 0.000 1.014 371 V HN 1.393 nan 8.190 nan 0.000 0.425 372 S N 1.607 117.401 115.700 0.157 0.000 2.588 372 S HA 0.912 5.382 4.470 0.000 0.000 0.269 372 S C -0.662 173.937 174.600 -0.000 0.000 1.157 372 S CA -0.238 58.038 58.200 0.127 0.000 0.824 372 S CB 2.334 65.620 63.200 0.145 0.000 1.126 372 S HN 1.190 nan 8.310 nan 0.000 0.464 373 T N -2.275 112.296 114.554 0.028 0.000 2.864 373 T HA 0.966 5.316 4.350 0.000 0.000 0.289 373 T C 0.220 174.921 174.700 0.001 0.000 1.082 373 T CA -0.485 61.591 62.100 -0.040 0.000 1.009 373 T CB 0.989 69.834 68.868 -0.039 0.000 1.234 373 T HN 2.505 nan 8.240 nan 0.000 0.526 374 G N -0.955 107.805 108.800 -0.067 0.000 2.435 374 G HA2 0.349 4.309 3.960 0.000 0.000 0.603 374 G HA3 0.349 4.309 3.960 0.000 0.000 0.603 374 G C -0.232 174.565 174.900 -0.173 0.000 1.496 374 G CA 0.026 45.076 45.100 -0.083 0.000 0.896 374 G HN 1.209 nan 8.290 nan 0.000 0.657 375 T N 0.492 114.898 114.554 -0.248 0.000 3.475 375 T HA 0.403 4.753 4.350 0.000 0.000 0.310 375 T C 0.277 174.717 174.700 -0.433 0.000 0.963 375 T CA 0.450 62.232 62.100 -0.531 0.000 0.985 375 T CB -0.397 68.241 68.868 -0.383 0.000 1.198 375 T HN 0.595 nan 8.240 nan 0.000 0.508 376 K N 0.204 120.562 120.400 -0.070 0.000 2.444 376 K HA 0.790 5.110 4.320 0.000 0.000 0.252 376 K C -1.072 175.655 176.600 0.212 0.000 0.993 376 K CA -0.819 55.526 56.287 0.096 0.000 0.847 376 K CB 2.171 34.680 32.500 0.015 0.000 1.340 376 K HN 0.103 nan 8.250 nan 0.000 0.446 377 C N 0.517 119.908 119.300 0.151 0.000 2.973 377 C HA 0.500 4.960 4.460 0.000 0.000 0.329 377 C C 0.306 175.340 174.990 0.073 0.000 1.327 377 C CA -0.977 58.102 59.018 0.102 0.000 1.632 377 C CB 1.057 28.825 27.740 0.046 0.000 2.098 377 C HN 0.859 nan 8.230 nan 0.000 0.469 378 I N 2.577 123.187 120.570 0.068 0.000 2.754 378 I HA 0.052 4.222 4.170 0.000 0.000 0.285 378 I C 0.423 176.599 176.117 0.098 0.000 1.166 378 I CA 0.334 61.681 61.300 0.079 0.000 1.417 378 I CB 0.343 38.396 38.000 0.087 0.000 1.382 378 I HN 0.672 nan 8.210 nan 0.000 0.588 379 N N 5.011 123.803 118.700 0.153 0.000 2.468 379 N HA 0.018 4.758 4.740 0.000 0.000 0.265 379 N C 0.964 176.567 175.510 0.156 0.000 1.199 379 N CA 0.779 53.938 53.050 0.180 0.000 0.928 379 N CB 1.561 40.241 38.487 0.322 0.000 1.059 379 N HN 0.849 nan 8.380 nan 0.000 0.467 380 G N 3.603 112.448 108.800 0.075 0.000 2.545 380 G HA2 -0.360 3.600 3.960 0.000 0.000 0.222 380 G HA3 -0.360 3.600 3.960 0.000 0.000 0.222 380 G C 1.118 176.024 174.900 0.010 0.000 1.126 380 G CA 1.511 46.633 45.100 0.037 0.000 0.754 380 G HN 0.874 nan 8.290 nan 0.000 0.583 381 E N -0.971 119.205 120.200 -0.041 0.000 2.338 381 E HA -0.096 4.254 4.350 0.000 0.000 0.197 381 E C 1.598 178.042 176.600 -0.260 0.000 1.007 381 E CA 0.806 57.099 56.400 -0.178 0.000 0.849 381 E CB -0.358 29.199 29.700 -0.237 0.000 0.774 381 E HN 0.566 nan 8.360 nan 0.000 0.506 382 Y N 0.463 120.765 120.300 0.004 0.000 2.458 382 Y HA 0.321 4.871 4.550 0.000 0.000 0.256 382 Y C 0.655 176.555 175.900 0.001 0.000 1.159 382 Y CA -0.330 57.771 58.100 0.003 0.000 1.261 382 Y CB 0.166 38.631 38.460 0.008 0.000 1.119 382 Y HN -0.024 nan 8.280 nan 0.000 0.524 383 M N 0.398 120.065 119.600 0.113 0.000 2.251 383 M HA -0.015 4.465 4.480 0.000 0.000 0.343 383 M C 0.611 176.941 176.300 0.049 0.000 1.245 383 M CA 0.650 55.995 55.300 0.076 0.000 1.061 383 M CB 0.476 33.109 32.600 0.055 0.000 1.723 383 M HN 0.035 nan 8.290 nan 0.000 0.449 384 S N 0.771 116.492 115.700 0.035 0.000 2.565 384 S HA 0.232 4.702 4.470 0.000 0.000 0.290 384 S C 0.018 174.620 174.600 0.003 0.000 1.150 384 S CA -0.813 57.386 58.200 -0.002 0.000 1.058 384 S CB 0.821 63.993 63.200 -0.047 0.000 1.032 384 S HN 0.653 nan 8.310 nan 0.000 0.510 385 D N 1.832 122.232 120.400 -0.000 0.000 2.363 385 D HA 0.153 4.793 4.640 0.000 0.000 0.214 385 D C 0.982 177.301 176.300 0.031 0.000 1.093 385 D CA 0.133 54.160 54.000 0.046 0.000 0.837 385 D CB 0.299 41.130 40.800 0.053 0.000 0.948 385 D HN 0.641 nan 8.370 nan 0.000 0.507 386 R N -0.941 119.467 120.500 -0.153 0.000 2.596 386 R HA 0.396 4.736 4.340 0.000 0.000 0.369 386 R C 0.894 176.574 176.300 -1.033 0.000 1.042 386 R CA 0.070 55.923 56.100 -0.412 0.000 1.120 386 R CB 0.108 30.275 30.300 -0.221 0.000 1.353 386 R HN -0.078 nan 8.270 nan 0.000 0.564 387 G N 1.687 109.975 108.800 -0.853 0.000 2.143 387 G HA2 -0.255 3.705 3.960 0.000 0.000 0.248 387 G HA3 -0.255 3.705 3.960 0.000 0.000 0.248 387 G C 0.440 175.105 174.900 -0.392 0.000 0.991 387 G CA 0.295 44.895 45.100 -0.834 0.000 0.689 387 G HN 0.352 nan 8.290 nan 0.000 0.522 388 L N -0.528 120.527 121.223 -0.281 0.000 2.693 388 L HA 0.606 4.946 4.340 0.000 0.000 0.235 388 L C 1.211 178.032 176.870 -0.081 0.000 1.127 388 L CA 0.639 55.373 54.840 -0.177 0.000 0.914 388 L CB 0.382 42.325 42.059 -0.194 0.000 1.193 388 L HN 0.501 nan 8.230 nan 0.000 0.502 389 A N 0.772 123.564 122.820 -0.048 0.000 2.359 389 A HA 0.628 4.948 4.320 0.000 0.000 0.303 389 A C -0.672 176.929 177.584 0.029 0.000 1.066 389 A CA -0.458 51.579 52.037 0.000 0.000 0.730 389 A CB 1.028 20.043 19.000 0.025 0.000 1.211 389 A HN 0.075 nan 8.150 nan 0.000 0.439 390 L N 2.843 124.091 121.223 0.043 0.000 2.410 390 L HA 0.081 4.421 4.340 0.000 0.000 0.273 390 L C 0.999 177.915 176.870 0.076 0.000 1.144 390 L CA -0.584 54.297 54.840 0.070 0.000 0.863 390 L CB 0.415 42.521 42.059 0.079 0.000 1.140 390 L HN 0.781 nan 8.230 nan 0.000 0.463 391 N N 1.388 120.141 118.700 0.088 0.000 2.270 391 N HA -0.089 4.651 4.740 0.000 0.000 0.181 391 N C 0.020 175.574 175.510 0.073 0.000 1.016 391 N CA 0.998 54.097 53.050 0.081 0.000 0.870 391 N CB 0.087 38.626 38.487 0.086 0.000 0.979 391 N HN 0.559 nan 8.380 nan 0.000 0.431 392 D N -0.659 119.795 120.400 0.090 0.000 2.479 392 D HA 0.206 4.846 4.640 0.000 0.000 0.246 392 D C -0.768 175.613 176.300 0.135 0.000 1.336 392 D CA -0.490 53.560 54.000 0.082 0.000 0.967 392 D CB 0.402 41.234 40.800 0.053 0.000 1.275 392 D HN -0.101 nan 8.370 nan 0.000 0.577 393 C N 3.688 123.090 119.300 0.171 0.000 2.668 393 C HA 0.261 4.721 4.460 0.000 0.000 0.301 393 C C 0.768 175.898 174.990 0.234 0.000 1.351 393 C CA -0.446 58.680 59.018 0.180 0.000 1.757 393 C CB -1.650 26.169 27.740 0.132 0.000 2.179 393 C HN 0.515 nan 8.230 nan 0.000 0.586 394 H N 0.308 119.416 119.070 0.062 0.000 2.928 394 H HA 0.092 4.649 4.556 0.000 0.000 0.338 394 H C 1.461 176.834 175.328 0.075 0.000 1.047 394 H CA 0.310 56.387 56.048 0.049 0.000 1.435 394 H CB 1.075 30.861 29.762 0.041 0.000 1.428 394 H HN 0.444 nan 8.280 nan 0.000 0.590 395 A N 4.207 127.095 122.820 0.113 0.000 1.903 395 A HA -0.266 4.054 4.320 0.000 0.000 0.219 395 A C 2.203 179.876 177.584 0.149 0.000 1.191 395 A CA 1.961 54.053 52.037 0.091 0.000 0.638 395 A CB -0.331 18.674 19.000 0.009 0.000 0.823 395 A HN 0.903 nan 8.150 nan 0.000 0.451 396 E N -0.017 120.286 120.200 0.171 0.000 2.150 396 E HA -0.175 4.175 4.350 0.000 0.000 0.193 396 E C 1.854 178.692 176.600 0.397 0.000 0.985 396 E CA 1.328 57.873 56.400 0.242 0.000 0.814 396 E CB -0.595 29.230 29.700 0.207 0.000 0.752 396 E HN 0.526 nan 8.360 nan 0.000 0.466 397 I N 1.764 122.565 120.570 0.385 0.000 2.202 397 I HA -0.203 3.967 4.170 0.000 0.000 0.242 397 I C 2.640 178.934 176.117 0.295 0.000 1.091 397 I CA 0.719 62.279 61.300 0.434 0.000 1.368 397 I CB -0.958 37.237 38.000 0.326 0.000 1.058 397 I HN 0.080 nan 8.210 nan 0.000 0.410 398 I N 0.494 121.203 120.570 0.232 0.000 2.286 398 I HA -0.204 3.966 4.170 0.000 0.000 0.248 398 I C 2.626 178.842 176.117 0.165 0.000 1.115 398 I CA 1.114 62.522 61.300 0.181 0.000 1.392 398 I CB -1.187 36.911 38.000 0.164 0.000 1.065 398 I HN 0.163 nan 8.210 nan 0.000 0.418 399 S N 0.275 116.082 115.700 0.179 0.000 2.382 399 S HA -0.195 4.275 4.470 0.000 0.000 0.228 399 S C 2.135 176.813 174.600 0.131 0.000 1.027 399 S CA 1.183 59.483 58.200 0.166 0.000 0.991 399 S CB -0.253 63.055 63.200 0.179 0.000 0.823 399 S HN 0.379 nan 8.310 nan 0.000 0.469 400 R N 1.022 121.587 120.500 0.109 0.000 2.081 400 R HA -0.020 4.320 4.340 0.000 0.000 0.235 400 R C 2.372 178.636 176.300 -0.060 0.000 1.131 400 R CA 1.197 57.253 56.100 -0.073 0.000 0.960 400 R CB -0.117 29.910 30.300 -0.454 0.000 0.856 400 R HN 0.305 nan 8.270 nan 0.000 0.436 401 R N -0.226 120.292 120.500 0.031 0.000 2.081 401 R HA -0.053 4.287 4.340 0.000 0.000 0.235 401 R C 2.446 178.790 176.300 0.073 0.000 1.131 401 R CA 1.717 57.856 56.100 0.064 0.000 0.960 401 R CB -0.214 30.154 30.300 0.114 0.000 0.856 401 R HN 0.179 nan 8.270 nan 0.000 0.436 402 S N 1.397 117.142 115.700 0.076 0.000 2.370 402 S HA -0.141 4.329 4.470 0.000 0.000 0.226 402 S C 1.834 176.463 174.600 0.048 0.000 1.033 402 S CA 1.097 59.337 58.200 0.065 0.000 1.011 402 S CB -0.285 62.961 63.200 0.076 0.000 0.852 402 S HN 0.185 nan 8.310 nan 0.000 0.457 403 L N 2.235 123.468 121.223 0.018 0.000 2.043 403 L HA -0.080 4.260 4.340 0.000 0.000 0.212 403 L C 1.888 178.751 176.870 -0.012 0.000 1.075 403 L CA 1.604 56.428 54.840 -0.027 0.000 0.752 403 L CB -0.768 41.203 42.059 -0.147 0.000 0.891 403 L HN 0.303 nan 8.230 nan 0.000 0.432 404 L N -0.936 120.268 121.223 -0.032 0.000 2.042 404 L HA -0.251 4.089 4.340 0.000 0.000 0.210 404 L C 2.765 179.699 176.870 0.107 0.000 1.076 404 L CA 1.596 56.414 54.840 -0.037 0.000 0.749 404 L CB -0.673 41.408 42.059 0.036 0.000 0.893 404 L HN 0.279 nan 8.230 nan 0.000 0.432 405 R N -0.646 119.979 120.500 0.209 0.000 2.091 405 R HA -0.211 4.129 4.340 0.000 0.000 0.238 405 R C 2.298 178.728 176.300 0.218 0.000 1.136 405 R CA 1.791 58.048 56.100 0.263 0.000 0.959 405 R CB -0.550 29.845 30.300 0.159 0.000 0.856 405 R HN 0.203 nan 8.270 nan 0.000 0.437 406 F N 1.640 121.597 119.950 0.013 0.000 2.134 406 F HA -0.157 4.370 4.527 -0.000 0.000 0.299 406 F C 1.839 177.662 175.800 0.039 0.000 1.097 406 F CA 1.415 59.417 58.000 0.003 0.000 1.264 406 F CB -0.263 38.720 39.000 -0.028 0.000 1.001 406 F HN -0.099 nan 8.300 nan 0.000 0.479 407 L N -1.169 120.014 121.223 -0.067 0.000 2.046 407 L HA -0.275 4.065 4.340 0.000 0.000 0.208 407 L C 2.423 179.235 176.870 -0.097 0.000 1.077 407 L CA 1.624 56.395 54.840 -0.115 0.000 0.747 407 L CB -1.149 40.841 42.059 -0.116 0.000 0.896 407 L HN 0.183 nan 8.230 nan 0.000 0.432 408 Y N 0.046 120.342 120.300 -0.006 0.000 2.145 408 Y HA -0.257 4.293 4.550 0.000 0.000 0.286 408 Y C 2.902 178.743 175.900 -0.098 0.000 1.145 408 Y CA 1.654 59.731 58.100 -0.038 0.000 1.148 408 Y CB -0.616 37.852 38.460 0.015 0.000 0.981 408 Y HN 0.108 nan 8.280 nan 0.000 0.507 409 T N -0.311 114.280 114.554 0.061 0.000 2.720 409 T HA -0.207 4.143 4.350 0.000 0.000 0.268 409 T C 1.798 176.437 174.700 -0.103 0.000 1.037 409 T CA 1.359 63.441 62.100 -0.029 0.000 1.144 409 T CB -0.210 68.646 68.868 -0.021 0.000 0.864 409 T HN 0.297 nan 8.240 nan 0.000 0.444 410 Q N 0.417 120.095 119.800 -0.204 0.000 2.119 410 Q HA 0.092 4.432 4.340 0.000 0.000 0.201 410 Q C 2.486 178.526 176.000 0.066 0.000 0.972 410 Q CA 0.879 56.595 55.803 -0.145 0.000 0.847 410 Q CB -0.491 28.020 28.738 -0.378 0.000 0.903 410 Q HN 0.498 nan 8.270 nan 0.000 0.433 411 L N 0.598 121.809 121.223 -0.019 0.000 2.017 411 L HA -0.200 4.140 4.340 0.000 0.000 0.208 411 L C 2.269 178.999 176.870 -0.233 0.000 1.073 411 L CA 1.241 55.896 54.840 -0.309 0.000 0.745 411 L CB -0.317 41.424 42.059 -0.531 0.000 0.894 411 L HN 0.254 nan 8.230 nan 0.000 0.432 412 E N -0.223 119.883 120.200 -0.157 0.000 2.110 412 E HA -0.272 4.078 4.350 0.000 0.000 0.193 412 E C 2.061 178.608 176.600 -0.089 0.000 0.988 412 E CA 1.086 57.407 56.400 -0.132 0.000 0.804 412 E CB -0.160 29.481 29.700 -0.097 0.000 0.745 412 E HN 0.250 nan 8.360 nan 0.000 0.458 413 L N 0.477 121.665 121.223 -0.058 0.000 1.989 413 L HA -0.225 4.115 4.340 0.000 0.000 0.211 413 L C 2.258 179.104 176.870 -0.040 0.000 1.071 413 L CA 1.805 56.620 54.840 -0.042 0.000 0.749 413 L CB -0.814 41.229 42.059 -0.026 0.000 0.890 413 L HN 0.142 nan 8.230 nan 0.000 0.431 414 Y N -0.275 119.943 120.300 -0.137 0.000 2.151 414 Y HA -0.270 4.280 4.550 0.000 0.000 0.284 414 Y C 2.192 177.986 175.900 -0.177 0.000 1.166 414 Y CA 2.067 60.073 58.100 -0.156 0.000 1.163 414 Y CB -0.222 38.091 38.460 -0.246 0.000 0.974 414 Y HN 0.223 nan 8.280 nan 0.000 0.511 415 L N 0.374 121.592 121.223 -0.009 0.000 2.465 415 L HA -0.140 4.200 4.340 0.000 0.000 0.224 415 L C 2.001 178.810 176.870 -0.102 0.000 1.145 415 L CA 0.920 55.731 54.840 -0.049 0.000 0.834 415 L CB -0.538 41.448 42.059 -0.122 0.000 0.944 415 L HN 0.305 nan 8.230 nan 0.000 0.451 416 N N 0.689 119.318 118.700 -0.118 0.000 2.109 416 N HA -0.104 4.636 4.740 0.000 0.000 0.188 416 N C 0.332 175.779 175.510 -0.105 0.000 1.034 416 N CA 1.164 54.154 53.050 -0.099 0.000 0.846 416 N CB 0.303 38.739 38.487 -0.084 0.000 1.010 416 N HN 0.527 nan 8.380 nan 0.000 0.425 417 N N -2.518 116.096 118.700 -0.142 0.000 3.179 417 N HA 0.018 4.758 4.740 0.000 0.000 0.250 417 N C -0.321 175.075 175.510 -0.190 0.000 1.507 417 N CA -0.665 52.305 53.050 -0.133 0.000 0.883 417 N CB 1.105 39.539 38.487 -0.088 0.000 1.435 417 N HN -0.184 nan 8.380 nan 0.000 0.532 418 K N -0.097 120.215 120.400 -0.146 0.000 2.148 418 K HA -0.108 4.212 4.320 0.000 0.000 0.204 418 K C 0.400 176.912 176.600 -0.146 0.000 1.050 418 K CA 1.607 57.800 56.287 -0.157 0.000 0.942 418 K CB -0.263 32.184 32.500 -0.089 0.000 0.724 418 K HN 0.443 nan 8.250 nan 0.000 0.446 419 D N 1.102 121.437 120.400 -0.107 0.000 2.123 419 D HA -0.120 4.520 4.640 0.000 0.000 0.200 419 D C 1.456 177.700 176.300 -0.095 0.000 0.976 419 D CA 0.891 54.842 54.000 -0.081 0.000 0.831 419 D CB -0.117 40.650 40.800 -0.054 0.000 0.974 419 D HN 0.218 nan 8.370 nan 0.000 0.469 420 D N 1.086 121.415 120.400 -0.118 0.000 2.144 420 D HA -0.130 4.510 4.640 0.000 0.000 0.199 420 D C 2.113 178.310 176.300 -0.171 0.000 0.984 420 D CA 0.618 54.546 54.000 -0.119 0.000 0.834 420 D CB -0.220 40.513 40.800 -0.111 0.000 0.955 420 D HN 0.336 nan 8.370 nan 0.000 0.465 421 Q N 0.318 119.907 119.800 -0.350 0.000 2.118 421 Q HA -0.198 4.142 4.340 0.000 0.000 0.211 421 Q C 2.031 177.968 176.000 -0.106 0.000 0.998 421 Q CA 1.243 56.732 55.803 -0.523 0.000 0.872 421 Q CB -0.052 28.241 28.738 -0.741 0.000 0.925 421 Q HN 0.224 nan 8.270 nan 0.000 0.414 422 K N 0.261 120.614 120.400 -0.080 0.000 2.217 422 K HA -0.046 4.274 4.320 0.000 0.000 0.202 422 K C 1.987 178.592 176.600 0.009 0.000 1.051 422 K CA 0.616 56.899 56.287 -0.008 0.000 0.952 422 K CB -0.011 32.479 32.500 -0.016 0.000 0.736 422 K HN 0.202 nan 8.250 nan 0.000 0.453 423 R N 1.108 121.603 120.500 -0.007 0.000 2.115 423 R HA -0.032 4.308 4.340 0.000 0.000 0.230 423 R C 1.479 177.792 176.300 0.022 0.000 1.111 423 R CA 0.532 56.635 56.100 0.006 0.000 0.976 423 R CB -0.162 30.135 30.300 -0.005 0.000 0.870 423 R HN 0.159 nan 8.270 nan 0.000 0.445 424 S N 0.614 116.337 115.700 0.038 0.000 2.624 424 S HA 0.098 4.568 4.470 0.000 0.000 0.263 424 S C 1.447 176.057 174.600 0.015 0.000 1.287 424 S CA -0.675 57.555 58.200 0.051 0.000 0.990 424 S CB 0.824 64.123 63.200 0.166 0.000 0.950 424 S HN 0.318 nan 8.310 nan 0.000 0.561 425 I N -2.421 118.080 120.570 -0.115 0.000 3.428 425 I HA 0.342 4.512 4.170 0.000 0.000 0.286 425 I C -0.580 175.340 176.117 -0.327 0.000 1.287 425 I CA -0.107 61.047 61.300 -0.243 0.000 1.396 425 I CB -0.267 37.520 38.000 -0.354 0.000 1.062 425 I HN 0.272 nan 8.210 nan 0.000 0.471 426 F N 2.242 122.203 119.950 0.019 0.000 2.440 426 F HA 0.581 5.108 4.527 -0.000 0.000 0.328 426 F C 0.357 176.186 175.800 0.048 0.000 1.070 426 F CA -0.652 57.327 58.000 -0.036 0.000 1.011 426 F CB 1.368 40.220 39.000 -0.246 0.000 1.226 426 F HN 0.111 nan 8.300 nan 0.000 0.491 427 Q N 0.232 120.189 119.800 0.261 0.000 2.553 427 Q HA 0.468 4.808 4.340 0.000 0.000 0.293 427 Q C -1.562 174.554 176.000 0.194 0.000 1.038 427 Q CA -1.357 54.604 55.803 0.264 0.000 0.777 427 Q CB 1.898 30.772 28.738 0.227 0.000 1.487 427 Q HN 0.442 nan 8.270 nan 0.000 0.426 428 K N 1.082 121.622 120.400 0.233 0.000 2.451 428 K HA 0.128 4.448 4.320 0.000 0.000 0.280 428 K C -0.369 176.251 176.600 0.034 0.000 1.020 428 K CA 0.152 56.501 56.287 0.103 0.000 1.008 428 K CB 1.007 33.586 32.500 0.133 0.000 0.917 428 K HN 0.558 nan 8.250 nan 0.000 0.478 429 S N 2.133 117.794 115.700 -0.064 0.000 2.585 429 S HA 0.064 4.534 4.470 0.000 0.000 0.277 429 S C 0.715 175.290 174.600 -0.042 0.000 1.241 429 S CA -0.624 57.553 58.200 -0.038 0.000 1.041 429 S CB 0.974 64.138 63.200 -0.059 0.000 0.987 429 S HN 0.510 nan 8.310 nan 0.000 0.512 430 E N 2.617 122.809 120.200 -0.014 0.000 2.273 430 E HA -0.116 4.234 4.350 0.000 0.000 0.198 430 E C 1.373 177.960 176.600 -0.023 0.000 1.002 430 E CA 1.316 57.709 56.400 -0.011 0.000 0.828 430 E CB -0.009 29.691 29.700 0.000 0.000 0.747 430 E HN 0.552 nan 8.360 nan 0.000 0.491 431 R N -0.502 119.977 120.500 -0.035 0.000 2.468 431 R HA 0.345 4.685 4.340 0.000 0.000 0.280 431 R C 0.014 176.277 176.300 -0.061 0.000 0.963 431 R CA 0.312 56.391 56.100 -0.036 0.000 1.083 431 R CB 1.103 31.388 30.300 -0.025 0.000 1.200 431 R HN 0.144 nan 8.270 nan 0.000 0.541 432 G N -0.338 108.405 108.800 -0.096 0.000 2.629 432 G HA2 0.189 4.149 3.960 0.000 0.000 0.686 432 G HA3 0.189 4.149 3.960 0.000 0.000 0.686 432 G C 0.264 175.005 174.900 -0.265 0.000 1.232 432 G CA -0.695 44.313 45.100 -0.153 0.000 0.803 432 G HN 0.481 nan 8.290 nan 0.000 0.638 433 G N -0.394 108.138 108.800 -0.447 0.000 2.581 433 G HA2 0.197 4.157 3.960 0.000 0.000 0.291 433 G HA3 0.197 4.157 3.960 0.000 0.000 0.291 433 G C 0.064 174.361 174.900 -1.005 0.000 1.277 433 G CA 1.070 45.691 45.100 -0.798 0.000 0.959 433 G HN 1.835 nan 8.290 nan 0.000 0.554 434 F N 0.429 120.272 119.950 -0.178 0.000 2.593 434 F HA 0.855 5.382 4.527 0.000 0.000 0.320 434 F C 0.787 176.536 175.800 -0.084 0.000 1.060 434 F CA -0.231 57.636 58.000 -0.222 0.000 0.940 434 F CB 2.239 40.951 39.000 -0.479 0.000 1.268 434 F HN 0.929 nan 8.300 nan 0.000 0.475 435 R N 0.518 121.158 120.500 0.233 0.000 2.781 435 R HA 0.736 5.076 4.340 0.000 0.000 0.269 435 R C -1.920 174.579 176.300 0.333 0.000 1.025 435 R CA -1.051 55.194 56.100 0.242 0.000 0.914 435 R CB 1.230 31.597 30.300 0.112 0.000 1.236 435 R HN 0.618 nan 8.270 nan 0.000 0.465 436 L N 1.831 123.179 121.223 0.209 0.000 2.461 436 L HA 0.233 4.573 4.340 0.000 0.000 0.272 436 L C 0.392 177.287 176.870 0.042 0.000 1.197 436 L CA -0.241 54.624 54.840 0.042 0.000 0.836 436 L CB 0.466 42.521 42.059 -0.006 0.000 1.105 436 L HN 0.569 nan 8.230 nan 0.000 0.477 437 K N 1.776 122.176 120.400 -0.000 0.000 2.380 437 K HA 0.009 4.329 4.320 0.000 0.000 0.267 437 K C 0.093 176.693 176.600 0.000 0.000 0.990 437 K CA -0.143 56.154 56.287 0.017 0.000 0.946 437 K CB 0.361 32.868 32.500 0.012 0.000 0.937 437 K HN 0.490 nan 8.250 nan 0.000 0.491 438 E N 1.912 122.120 120.200 0.013 0.000 2.568 438 E HA -0.233 4.117 4.350 0.000 0.000 0.262 438 E C -0.275 176.321 176.600 -0.007 0.000 0.961 438 E CA 0.309 56.713 56.400 0.007 0.000 0.945 438 E CB 0.173 29.880 29.700 0.011 0.000 0.924 438 E HN 0.544 nan 8.360 nan 0.000 0.467 439 N N 0.901 119.596 118.700 -0.007 0.000 2.900 439 N HA -0.189 4.551 4.740 0.000 0.000 0.240 439 N C -0.871 174.619 175.510 -0.034 0.000 0.953 439 N CA 0.979 54.024 53.050 -0.009 0.000 0.950 439 N CB -1.344 37.141 38.487 -0.004 0.000 1.102 439 N HN 0.220 nan 8.380 nan 0.000 0.593 440 V N 1.705 121.572 119.914 -0.078 0.000 2.470 440 V HA 0.111 4.231 4.120 0.000 0.000 0.276 440 V C 0.678 176.618 176.094 -0.257 0.000 1.040 440 V CA 0.456 62.644 62.300 -0.186 0.000 1.008 440 V CB 1.129 32.818 31.823 -0.224 0.000 0.990 440 V HN 0.100 nan 8.190 nan 0.000 0.477 441 Q N 3.754 123.342 119.800 -0.353 0.000 2.397 441 Q HA 0.619 4.959 4.340 0.000 0.000 0.275 441 Q C -1.558 174.004 176.000 -0.730 0.000 1.090 441 Q CA -0.587 54.985 55.803 -0.384 0.000 0.809 441 Q CB 3.027 31.672 28.738 -0.155 0.000 1.362 441 Q HN 0.628 nan 8.270 nan 0.000 0.431 442 F N 0.976 120.787 119.950 -0.231 0.000 2.508 442 F HA 0.440 4.967 4.527 -0.000 0.000 0.325 442 F C 0.043 175.756 175.800 -0.146 0.000 1.090 442 F CA -0.748 57.195 58.000 -0.094 0.000 0.945 442 F CB 1.486 40.549 39.000 0.106 0.000 1.156 442 F HN 0.356 nan 8.300 nan 0.000 0.463 443 H N 3.597 122.952 119.070 0.474 0.000 2.609 443 H HA 0.339 4.895 4.556 0.000 0.000 0.344 443 H C -1.224 174.164 175.328 0.100 0.000 1.040 443 H CA -0.878 55.328 56.048 0.262 0.000 1.216 443 H CB 2.534 32.375 29.762 0.132 0.000 1.529 443 H HN 0.438 nan 8.280 nan 0.000 0.519 444 L N 4.189 125.315 121.223 -0.162 0.000 2.276 444 L HA 0.218 4.558 4.340 0.000 0.000 0.286 444 L C -1.117 175.747 176.870 -0.009 0.000 1.061 444 L CA -0.453 54.160 54.840 -0.377 0.000 0.807 444 L CB 0.232 41.714 42.059 -0.961 0.000 1.177 444 L HN 0.488 nan 8.230 nan 0.000 0.429 445 Y N 5.908 126.181 120.300 -0.044 0.000 2.352 445 Y HA 0.748 5.298 4.550 0.000 0.000 0.339 445 Y C -0.882 175.025 175.900 0.011 0.000 0.992 445 Y CA -1.139 56.961 58.100 0.000 0.000 1.100 445 Y CB 1.140 39.614 38.460 0.022 0.000 1.192 445 Y HN 0.544 nan 8.280 nan 0.000 0.458 446 I N 4.467 124.504 120.570 -0.888 0.000 2.582 446 I HA 0.243 4.413 4.170 0.000 0.000 0.292 446 I C 0.630 176.171 176.117 -0.961 0.000 1.066 446 I CA -0.751 60.120 61.300 -0.716 0.000 1.053 446 I CB 2.456 40.297 38.000 -0.265 0.000 1.241 446 I HN 0.691 nan 8.210 nan 0.000 0.421 447 S N 1.588 116.921 115.700 -0.611 0.000 2.555 447 S HA 0.003 4.473 4.470 0.000 0.000 0.230 447 S C 0.698 175.218 174.600 -0.133 0.000 0.978 447 S CA 0.498 58.524 58.200 -0.291 0.000 0.934 447 S CB -0.126 63.047 63.200 -0.045 0.000 0.766 447 S HN 0.796 nan 8.310 nan 0.000 0.533 448 T N 0.301 114.772 114.554 -0.139 0.000 2.816 448 T HA 0.485 4.835 4.350 0.000 0.000 0.299 448 T C -0.924 173.761 174.700 -0.025 0.000 1.230 448 T CA -0.506 61.567 62.100 -0.045 0.000 1.007 448 T CB 1.842 70.688 68.868 -0.037 0.000 1.289 448 T HN 0.131 nan 8.240 nan 0.000 0.508 449 S N 2.898 118.625 115.700 0.044 0.000 2.552 449 S HA 0.319 4.789 4.470 0.000 0.000 0.289 449 S C -2.227 172.393 174.600 0.034 0.000 1.304 449 S CA -0.920 57.322 58.200 0.071 0.000 1.063 449 S CB 0.226 63.516 63.200 0.150 0.000 0.848 449 S HN 0.508 nan 8.310 nan 0.000 0.499 450 P HA 0.139 nan 4.420 nan 0.000 0.271 450 P C 0.351 177.666 177.300 0.025 0.000 1.218 450 P CA -0.576 62.538 63.100 0.024 0.000 0.780 450 P CB -0.188 31.517 31.700 0.008 0.000 0.901 451 C N 0.872 120.199 119.300 0.045 0.000 2.775 451 C HA 0.623 5.083 4.460 0.000 0.000 0.391 451 C C 1.230 176.212 174.990 -0.014 0.000 1.295 451 C CA 0.843 59.879 59.018 0.029 0.000 2.119 451 C CB -1.421 26.374 27.740 0.093 0.000 2.705 451 C HN 1.031 nan 8.230 nan 0.000 0.710 452 G N 1.725 110.505 108.800 -0.033 0.000 2.527 452 G HA2 -0.222 3.738 3.960 0.000 0.000 0.227 452 G HA3 -0.222 3.738 3.960 0.000 0.000 0.227 452 G C 0.173 175.055 174.900 -0.030 0.000 1.291 452 G CA 1.006 46.072 45.100 -0.055 0.000 0.904 452 G HN 1.107 nan 8.290 nan 0.000 0.577 453 D N 0.128 120.513 120.400 -0.026 0.000 2.172 453 D HA 0.035 4.675 4.640 0.000 0.000 0.196 453 D C 2.732 179.050 176.300 0.030 0.000 0.999 453 D CA 3.064 57.064 54.000 0.001 0.000 0.856 453 D CB -0.564 40.247 40.800 0.017 0.000 0.934 453 D HN 1.138 nan 8.370 nan 0.000 0.453 454 A N -0.254 122.588 122.820 0.037 0.000 2.019 454 A HA -0.119 4.201 4.320 0.000 0.000 0.219 454 A C 2.212 179.894 177.584 0.162 0.000 1.164 454 A CA 1.153 53.231 52.037 0.068 0.000 0.644 454 A CB -0.380 18.650 19.000 0.051 0.000 0.805 454 A HN 0.201 nan 8.150 nan 0.000 0.449 455 R N -0.356 120.215 120.500 0.118 0.000 2.393 455 R HA 0.197 4.537 4.340 0.000 0.000 0.244 455 R C -0.508 175.771 176.300 -0.034 0.000 0.920 455 R CA -0.156 56.006 56.100 0.104 0.000 1.076 455 R CB 0.161 30.458 30.300 -0.005 0.000 1.119 455 R HN 0.288 nan 8.270 nan 0.000 0.524 456 I N 3.045 123.629 120.570 0.023 0.000 2.243 456 I HA 0.195 4.365 4.170 0.000 0.000 0.289 456 I C -0.617 175.422 176.117 -0.130 0.000 1.140 456 I CA -0.059 61.191 61.300 -0.083 0.000 1.289 456 I CB -1.074 36.892 38.000 -0.058 0.000 1.498 456 I HN -0.006 nan 8.210 nan 0.000 0.561 457 F N 0.547 120.264 119.950 -0.389 0.000 2.741 457 F HA 0.587 5.114 4.527 0.000 0.000 0.313 457 F C -0.650 175.007 175.800 -0.238 0.000 1.153 457 F CA -1.175 56.537 58.000 -0.479 0.000 0.931 457 F CB 0.844 39.217 39.000 -1.045 0.000 1.335 457 F HN -0.171 nan 8.300 nan 0.000 0.460 458 S N 2.515 118.160 115.700 -0.091 0.000 2.410 458 S HA 0.356 4.826 4.470 0.000 0.000 0.304 458 S C -2.021 172.592 174.600 0.022 0.000 1.095 458 S CA -0.909 57.232 58.200 -0.099 0.000 1.089 458 S CB 1.288 64.494 63.200 0.011 0.000 0.968 458 S HN 0.532 nan 8.310 nan 0.000 0.480 459 P HA -0.107 nan 4.420 nan 0.000 0.219 459 P C 0.582 177.782 177.300 -0.166 0.000 1.146 459 P CA 1.112 64.169 63.100 -0.070 0.000 0.808 459 P CB 0.077 31.605 31.700 -0.287 0.000 0.779 460 H N -1.096 118.013 119.070 0.066 0.000 2.537 460 H HA 0.219 4.775 4.556 0.000 0.000 0.295 460 H C 0.572 175.942 175.328 0.070 0.000 1.054 460 H CA 0.004 56.089 56.048 0.061 0.000 1.156 460 H CB -0.119 29.659 29.762 0.026 0.000 1.468 460 H HN 0.187 nan 8.280 nan 0.000 0.551 475 K N 3.186 123.593 120.400 0.011 0.000 2.524 475 K HA 0.324 4.644 4.320 0.000 0.000 0.279 475 K C -0.171 176.438 176.600 0.014 0.000 0.993 475 K CA 0.748 57.041 56.287 0.010 0.000 1.030 475 K CB 0.443 32.945 32.500 0.004 0.000 0.891 475 K HN 0.694 nan 8.250 nan 0.000 0.488 476 A N 4.542 127.371 122.820 0.015 0.000 2.520 476 A HA 0.049 4.369 4.320 0.000 0.000 0.235 476 A C 0.149 177.745 177.584 0.021 0.000 1.065 476 A CA 0.377 52.425 52.037 0.019 0.000 0.764 476 A CB 0.324 19.334 19.000 0.016 0.000 1.002 476 A HN 0.955 nan 8.150 nan 0.000 0.502 477 R N 0.234 120.751 120.500 0.028 0.000 3.091 477 R HA 0.705 5.045 4.340 0.000 0.000 0.197 477 R C 1.392 177.715 176.300 0.039 0.000 1.554 477 R CA 0.044 56.161 56.100 0.028 0.000 0.895 477 R CB -0.009 30.311 30.300 0.033 0.000 2.235 477 R HN 1.464 nan 8.270 nan 0.000 0.512 478 G N -0.139 108.689 108.800 0.046 0.000 2.217 478 G HA2 -0.267 3.693 3.960 0.000 0.000 0.246 478 G HA3 -0.267 3.693 3.960 0.000 0.000 0.246 478 G C -0.416 174.537 174.900 0.089 0.000 0.990 478 G CA 0.082 45.229 45.100 0.079 0.000 0.627 478 G HN 0.338 nan 8.290 nan 0.000 0.522 479 Q N 0.668 120.490 119.800 0.037 0.000 2.315 479 Q HA 0.540 4.880 4.340 0.000 0.000 0.289 479 Q C 1.226 177.186 176.000 -0.067 0.000 1.044 479 Q CA 0.166 55.970 55.803 0.002 0.000 0.920 479 Q CB 0.436 29.161 28.738 -0.022 0.000 1.214 479 Q HN 0.537 nan 8.270 nan 0.000 0.392 480 L N 2.898 124.031 121.223 -0.150 0.000 2.529 480 L HA 0.057 4.397 4.340 0.000 0.000 0.287 480 L C 0.477 177.201 176.870 -0.243 0.000 1.241 480 L CA 0.695 55.351 54.840 -0.307 0.000 0.857 480 L CB 0.164 41.955 42.059 -0.447 0.000 1.113 480 L HN 0.543 nan 8.230 nan 0.000 0.504 481 R N 0.402 120.735 120.500 -0.278 0.000 2.698 481 R HA 0.510 4.850 4.340 0.000 0.000 0.275 481 R C -0.891 175.250 176.300 -0.265 0.000 1.001 481 R CA -0.754 55.214 56.100 -0.220 0.000 0.896 481 R CB 2.342 32.549 30.300 -0.155 0.000 1.218 481 R HN 0.689 nan 8.270 nan 0.000 0.462 482 T N -1.131 113.293 114.554 -0.216 0.000 2.918 482 T HA 0.439 4.789 4.350 0.000 0.000 0.286 482 T C -0.178 174.429 174.700 -0.156 0.000 1.026 482 T CA -1.132 60.839 62.100 -0.215 0.000 1.031 482 T CB 1.568 70.318 68.868 -0.197 0.000 1.046 482 T HN 0.284 nan 8.240 nan 0.000 0.479 483 K N 1.605 121.911 120.400 -0.157 0.000 2.401 483 K HA 0.332 4.652 4.320 0.000 0.000 0.278 483 K C -0.114 176.443 176.600 -0.072 0.000 1.018 483 K CA -0.553 55.668 56.287 -0.110 0.000 0.981 483 K CB 0.120 32.529 32.500 -0.152 0.000 0.933 483 K HN 0.587 nan 8.250 nan 0.000 0.477 484 I N -0.138 120.408 120.570 -0.040 0.000 2.365 484 I HA 0.173 4.343 4.170 0.000 0.000 0.291 484 I C 0.298 176.410 176.117 -0.008 0.000 1.004 484 I CA -0.590 60.692 61.300 -0.029 0.000 1.311 484 I CB 0.828 38.812 38.000 -0.027 0.000 1.401 484 I HN 0.495 nan 8.210 nan 0.000 0.491 485 E N 4.053 124.248 120.200 -0.008 0.000 2.558 485 E HA 0.062 4.412 4.350 0.000 0.000 0.255 485 E C 0.318 176.926 176.600 0.013 0.000 0.968 485 E CA 0.959 57.364 56.400 0.008 0.000 0.939 485 E CB 0.222 29.926 29.700 0.007 0.000 0.921 485 E HN 0.815 nan 8.360 nan 0.000 0.477 486 S N 0.970 116.685 115.700 0.025 0.000 2.857 486 S HA -0.173 4.297 4.470 0.000 0.000 0.268 486 S C 0.224 174.831 174.600 0.013 0.000 1.297 486 S CA 0.663 58.876 58.200 0.022 0.000 1.280 486 S CB -1.599 61.612 63.200 0.018 0.000 1.562 486 S HN 0.829 nan 8.310 nan 0.000 0.661 487 G N 0.041 108.850 108.800 0.014 0.000 3.075 487 G HA2 0.693 4.653 3.960 0.000 0.000 0.253 487 G HA3 0.693 4.653 3.960 0.000 0.000 0.253 487 G C -0.009 174.904 174.900 0.021 0.000 1.353 487 G CA -0.395 44.709 45.100 0.007 0.000 1.051 487 G HN 0.273 nan 8.290 nan 0.000 0.553 488 E N -1.246 118.958 120.200 0.006 0.000 2.514 488 E HA 0.219 4.569 4.350 0.000 0.000 0.215 488 E C 1.197 177.825 176.600 0.046 0.000 0.946 488 E CA 0.095 56.498 56.400 0.005 0.000 1.038 488 E CB 1.182 30.844 29.700 -0.062 0.000 1.069 488 E HN 0.456 nan 8.360 nan 0.000 0.503 489 G N 0.738 109.552 108.800 0.022 0.000 2.857 489 G HA2 0.490 4.450 3.960 0.000 0.000 0.217 489 G HA3 0.490 4.450 3.960 0.000 0.000 0.217 489 G C -0.232 174.666 174.900 -0.002 0.000 1.357 489 G CA -0.082 45.025 45.100 0.012 0.000 1.033 489 G HN 0.083 nan 8.290 nan 0.000 0.571 490 T N -2.452 112.083 114.554 -0.032 0.000 2.883 490 T HA 0.680 5.030 4.350 0.000 0.000 0.296 490 T C -0.445 174.215 174.700 -0.067 0.000 1.117 490 T CA -0.681 61.383 62.100 -0.060 0.000 1.006 490 T CB 1.650 70.469 68.868 -0.081 0.000 1.191 490 T HN 1.102 nan 8.240 nan 0.000 0.508 491 I N -2.006 118.515 120.570 -0.081 0.000 2.785 491 I HA 0.741 4.911 4.170 0.000 0.000 0.302 491 I C -3.138 172.922 176.117 -0.095 0.000 1.069 491 I CA -3.399 57.855 61.300 -0.077 0.000 1.045 491 I CB 2.164 40.124 38.000 -0.067 0.000 1.236 491 I HN 0.322 nan 8.210 nan 0.000 0.429 492 P HA 0.041 nan 4.420 nan 0.000 0.266 492 P C 0.224 177.460 177.300 -0.105 0.000 1.195 492 P CA -0.188 62.856 63.100 -0.093 0.000 0.768 492 P CB 0.593 32.252 31.700 -0.068 0.000 0.838 512 L N 0.912 122.102 121.223 -0.055 0.000 2.436 512 L HA 0.502 4.842 4.340 0.000 0.000 0.265 512 L C -0.164 176.645 176.870 -0.102 0.000 1.168 512 L CA -0.112 54.678 54.840 -0.083 0.000 0.815 512 L CB 1.004 42.996 42.059 -0.112 0.000 1.109 512 L HN 0.566 nan 8.230 nan 0.000 0.462 513 T N 2.642 117.123 114.554 -0.121 0.000 2.829 513 T HA 0.449 4.799 4.350 0.000 0.000 0.280 513 T C 0.046 174.607 174.700 -0.231 0.000 0.999 513 T CA -0.740 61.279 62.100 -0.136 0.000 0.983 513 T CB 1.346 70.160 68.868 -0.090 0.000 0.968 513 T HN 0.262 nan 8.240 nan 0.000 0.446 514 M N 2.560 121.972 119.600 -0.313 0.000 2.240 514 M HA 0.244 4.724 4.480 0.000 0.000 0.333 514 M C 1.190 177.289 176.300 -0.334 0.000 1.110 514 M CA -0.399 54.615 55.300 -0.476 0.000 1.173 514 M CB 0.175 32.261 32.600 -0.856 0.000 1.458 514 M HN 0.803 nan 8.290 nan 0.000 0.458 515 S N 0.759 116.265 115.700 -0.324 0.000 2.580 515 S HA 0.031 4.501 4.470 0.000 0.000 0.266 515 S C 1.196 175.678 174.600 -0.197 0.000 1.354 515 S CA -0.705 57.357 58.200 -0.230 0.000 1.008 515 S CB 0.237 63.328 63.200 -0.181 0.000 0.898 515 S HN 0.771 nan 8.310 nan 0.000 0.555 516 C N 1.307 120.524 119.300 -0.137 0.000 2.435 516 C HA -0.020 4.440 4.460 0.000 0.000 0.279 516 C C 3.159 178.061 174.990 -0.146 0.000 1.321 516 C CA 0.952 59.898 59.018 -0.120 0.000 1.752 516 C CB -1.823 25.911 27.740 -0.009 0.000 1.959 516 C HN 0.991 nan 8.230 nan 0.000 0.500 517 S N 1.122 116.767 115.700 -0.091 0.000 2.370 517 S HA -0.174 4.296 4.470 0.000 0.000 0.226 517 S C 1.426 176.002 174.600 -0.040 0.000 1.033 517 S CA 1.679 59.846 58.200 -0.055 0.000 1.011 517 S CB -0.360 62.825 63.200 -0.024 0.000 0.852 517 S HN 0.635 nan 8.310 nan 0.000 0.457 518 D N 1.160 121.513 120.400 -0.078 0.000 2.097 518 D HA -0.034 4.606 4.640 0.000 0.000 0.197 518 D C 1.923 178.324 176.300 0.169 0.000 0.984 518 D CA 0.937 54.936 54.000 -0.001 0.000 0.826 518 D CB -0.239 40.360 40.800 -0.335 0.000 0.973 518 D HN 0.355 nan 8.370 nan 0.000 0.460 519 K N 0.310 120.690 120.400 -0.034 0.000 2.097 519 K HA -0.058 4.262 4.320 0.000 0.000 0.206 519 K C 2.287 178.379 176.600 -0.846 0.000 1.049 519 K CA 0.692 56.866 56.287 -0.189 0.000 0.933 519 K CB -0.053 32.309 32.500 -0.230 0.000 0.717 519 K HN 0.191 nan 8.250 nan 0.000 0.442 520 I N 0.774 120.902 120.570 -0.736 0.000 2.353 520 I HA -0.207 3.963 4.170 0.000 0.000 0.248 520 I C 2.508 178.600 176.117 -0.042 0.000 1.119 520 I CA 0.781 61.722 61.300 -0.599 0.000 1.417 520 I CB -0.389 37.457 38.000 -0.257 0.000 1.078 520 I HN 0.094 nan 8.210 nan 0.000 0.421 521 A N 1.199 124.064 122.820 0.075 0.000 1.908 521 A HA -0.279 4.041 4.320 0.000 0.000 0.218 521 A C 2.476 180.215 177.584 0.259 0.000 1.181 521 A CA 2.054 54.232 52.037 0.236 0.000 0.627 521 A CB -0.743 18.478 19.000 0.367 0.000 0.818 521 A HN 0.399 nan 8.150 nan 0.000 0.445 522 R N -1.278 119.366 120.500 0.241 0.000 2.083 522 R HA -0.196 4.144 4.340 0.000 0.000 0.237 522 R C 1.847 178.333 176.300 0.310 0.000 1.137 522 R CA 1.977 58.194 56.100 0.194 0.000 0.951 522 R CB -0.380 29.994 30.300 0.123 0.000 0.851 522 R HN 0.680 nan 8.270 nan 0.000 0.434 523 W N 0.979 122.427 121.300 0.246 0.000 2.392 523 W HA -0.048 4.612 4.660 -0.000 0.000 0.279 523 W C 1.253 177.961 176.519 0.315 0.000 1.225 523 W CA 0.221 57.706 57.345 0.233 0.000 1.233 523 W CB -0.947 28.672 29.460 0.265 0.000 1.122 523 W HN 0.194 nan 8.180 nan 0.000 0.561 524 N N -0.215 118.805 118.700 0.532 0.000 2.461 524 N HA 0.001 4.741 4.740 0.000 0.000 0.188 524 N C 1.386 177.126 175.510 0.383 0.000 1.134 524 N CA 0.485 53.817 53.050 0.471 0.000 0.878 524 N CB 0.447 39.143 38.487 0.347 0.000 0.972 524 N HN 0.040 nan 8.380 nan 0.000 0.456 525 V N -0.838 119.317 119.914 0.402 0.000 3.029 525 V HA 0.011 4.131 4.120 0.000 0.000 0.230 525 V C 1.812 178.156 176.094 0.416 0.000 1.254 525 V CA 0.445 62.930 62.300 0.308 0.000 1.276 525 V CB 0.270 32.147 31.823 0.091 0.000 1.080 525 V HN 0.115 nan 8.190 nan 0.000 0.495 526 V N -0.771 119.282 119.914 0.231 0.000 3.649 526 V HA 0.683 4.803 4.120 0.000 0.000 0.275 526 V C 0.860 177.059 176.094 0.175 0.000 1.281 526 V CA 0.542 62.910 62.300 0.114 0.000 1.143 526 V CB -0.787 30.775 31.823 -0.435 0.000 0.892 526 V HN 0.945 nan 8.190 nan 0.000 0.441 527 G N 1.343 110.149 108.800 0.010 0.000 2.756 527 G HA2 -0.187 3.773 3.960 0.000 0.000 0.678 527 G HA3 -0.187 3.773 3.960 0.000 0.000 0.678 527 G C 0.094 174.912 174.900 -0.138 0.000 1.349 527 G CA -0.126 44.730 45.100 -0.406 0.000 0.847 527 G HN 1.210 nan 8.290 nan 0.000 0.548 528 I N -1.951 118.401 120.570 -0.363 0.000 3.728 528 I HA 0.170 4.340 4.170 0.000 0.000 0.307 528 I C 2.026 177.866 176.117 -0.461 0.000 1.276 528 I CA 1.178 62.147 61.300 -0.552 0.000 1.285 528 I CB 0.125 37.594 38.000 -0.886 0.000 1.038 528 I HN 0.572 nan 8.210 nan 0.000 0.445 529 Q N 2.980 122.597 119.800 -0.305 0.000 2.432 529 Q HA 0.220 4.560 4.340 0.000 0.000 0.205 529 Q C 0.927 176.798 176.000 -0.215 0.000 0.945 529 Q CA 1.062 56.709 55.803 -0.259 0.000 0.924 529 Q CB -0.423 28.188 28.738 -0.210 0.000 1.016 529 Q HN 0.582 nan 8.270 nan 0.000 0.503 530 G N 1.042 109.748 108.800 -0.157 0.000 2.829 530 G HA2 -0.316 3.644 3.960 0.000 0.000 0.628 530 G HA3 -0.316 3.644 3.960 0.000 0.000 0.628 530 G C 0.499 174.901 174.900 -0.830 0.000 1.412 530 G CA 0.582 45.507 45.100 -0.292 0.000 0.864 530 G HN 0.579 nan 8.290 nan 0.000 0.544 531 S N -0.629 114.349 115.700 -1.203 0.000 2.357 531 S HA 0.027 4.497 4.470 0.000 0.000 0.221 531 S C 2.509 176.700 174.600 -0.681 0.000 1.031 531 S CA 1.670 59.030 58.200 -1.399 0.000 0.982 531 S CB -0.328 62.294 63.200 -0.964 0.000 0.853 531 S HN 0.807 nan 8.310 nan 0.000 0.458 532 L N 0.806 121.703 121.223 -0.542 0.000 1.989 532 L HA -0.035 4.305 4.340 0.000 0.000 0.211 532 L C 2.725 179.520 176.870 -0.124 0.000 1.071 532 L CA 1.341 55.899 54.840 -0.471 0.000 0.749 532 L CB -0.642 41.059 42.059 -0.597 0.000 0.890 532 L HN 0.292 nan 8.230 nan 0.000 0.431 533 L N -0.260 120.927 121.223 -0.061 0.000 2.191 533 L HA -0.185 4.155 4.340 0.000 0.000 0.212 533 L C 2.796 179.605 176.870 -0.101 0.000 1.103 533 L CA 1.281 56.110 54.840 -0.019 0.000 0.769 533 L CB -0.378 41.586 42.059 -0.159 0.000 0.908 533 L HN 0.403 nan 8.230 nan 0.000 0.438 534 S N -0.332 115.263 115.700 -0.174 0.000 2.469 534 S HA -0.132 4.338 4.470 0.000 0.000 0.238 534 S C 1.796 176.335 174.600 -0.102 0.000 0.998 534 S CA 0.689 58.828 58.200 -0.102 0.000 0.957 534 S CB -0.564 62.615 63.200 -0.036 0.000 0.764 534 S HN 0.442 nan 8.310 nan 0.000 0.514 535 I N -0.313 120.134 120.570 -0.204 0.000 2.493 535 I HA -0.063 4.108 4.170 0.000 0.000 0.254 535 I C 1.572 177.562 176.117 -0.211 0.000 1.160 535 I CA 1.133 62.294 61.300 -0.233 0.000 1.445 535 I CB -0.254 37.588 38.000 -0.263 0.000 1.086 535 I HN 0.284 nan 8.210 nan 0.000 0.433 536 F N -0.090 119.893 119.950 0.055 0.000 2.453 536 F HA 0.181 4.708 4.527 0.000 0.000 0.284 536 F C 0.878 176.660 175.800 -0.030 0.000 1.065 536 F CA -0.300 57.701 58.000 0.003 0.000 1.411 536 F CB -0.593 38.380 39.000 -0.046 0.000 1.131 536 F HN -0.208 nan 8.300 nan 0.000 0.582 537 V N -1.978 117.991 119.914 0.091 0.000 3.001 537 V HA 0.531 4.651 4.120 0.000 0.000 0.314 537 V C -0.300 175.791 176.094 -0.006 0.000 1.099 537 V CA -1.306 61.004 62.300 0.015 0.000 0.989 537 V CB 1.817 33.601 31.823 -0.064 0.000 1.040 537 V HN 0.084 nan 8.190 nan 0.000 0.434 538 E N 2.500 122.699 120.200 -0.000 0.000 2.392 538 E HA 0.325 4.675 4.350 0.000 0.000 0.259 538 E C -2.470 174.057 176.600 -0.122 0.000 1.108 538 E CA -1.626 54.739 56.400 -0.059 0.000 0.916 538 E CB 0.364 30.042 29.700 -0.038 0.000 0.989 538 E HN 0.624 nan 8.360 nan 0.000 0.432 539 P HA -0.019 nan 4.420 nan 0.000 0.264 539 P C -0.727 176.338 177.300 -0.392 0.000 1.183 539 P CA 0.821 63.661 63.100 -0.434 0.000 0.763 539 P CB 0.313 31.539 31.700 -0.790 0.000 0.807 540 I N 3.664 123.969 120.570 -0.442 0.000 2.474 540 I HA 0.354 4.524 4.170 0.000 0.000 0.294 540 I C -0.291 175.515 176.117 -0.519 0.000 1.005 540 I CA -0.777 60.340 61.300 -0.306 0.000 1.113 540 I CB 1.156 39.059 38.000 -0.160 0.000 1.289 540 I HN 0.278 nan 8.210 nan 0.000 0.436 541 Y N 4.263 124.535 120.300 -0.047 0.000 2.509 541 Y HA 0.474 5.024 4.550 0.000 0.000 0.341 541 Y C -0.195 175.699 175.900 -0.009 0.000 1.038 541 Y CA -0.778 57.304 58.100 -0.030 0.000 1.089 541 Y CB 1.278 39.771 38.460 0.054 0.000 1.241 541 Y HN 0.252 nan 8.280 nan 0.000 0.468 542 F N 0.684 120.833 119.950 0.331 0.000 2.538 542 F HA 0.061 4.588 4.527 -0.000 0.000 0.371 542 F C 1.445 177.376 175.800 0.218 0.000 1.087 542 F CA 0.430 58.586 58.000 0.261 0.000 1.250 542 F CB 0.799 39.973 39.000 0.290 0.000 1.110 542 F HN 0.517 nan 8.300 nan 0.000 0.570 543 S N 0.573 116.475 115.700 0.336 0.000 2.470 543 S HA 0.047 4.517 4.470 0.000 0.000 0.225 543 S C 0.189 174.977 174.600 0.314 0.000 1.006 543 S CA 0.374 58.718 58.200 0.240 0.000 0.934 543 S CB 0.019 63.295 63.200 0.127 0.000 0.778 543 S HN 0.527 nan 8.310 nan 0.000 0.517 544 S N 0.292 116.220 115.700 0.380 0.000 2.541 544 S HA 0.595 5.065 4.470 0.000 0.000 0.271 544 S C -1.032 173.715 174.600 0.244 0.000 1.133 544 S CA -0.679 57.725 58.200 0.340 0.000 0.876 544 S CB 1.820 65.267 63.200 0.412 0.000 1.105 544 S HN 0.163 nan 8.310 nan 0.000 0.470 545 I N 2.608 123.298 120.570 0.200 0.000 2.411 545 I HA 0.454 4.624 4.170 0.000 0.000 0.284 545 I C -1.265 174.935 176.117 0.138 0.000 1.012 545 I CA -0.466 60.911 61.300 0.129 0.000 1.119 545 I CB 1.162 39.256 38.000 0.156 0.000 1.261 545 I HN 0.466 nan 8.210 nan 0.000 0.448 546 I N 7.031 127.675 120.570 0.123 0.000 2.378 546 I HA 0.432 4.602 4.170 0.000 0.000 0.291 546 I C -0.547 175.636 176.117 0.109 0.000 0.992 546 I CA -0.382 61.007 61.300 0.148 0.000 1.154 546 I CB 1.593 39.732 38.000 0.231 0.000 1.315 546 I HN 0.304 nan 8.210 nan 0.000 0.448 547 L N 5.037 126.316 121.223 0.094 0.000 2.341 547 L HA 0.489 4.829 4.340 0.000 0.000 0.278 547 L C 1.214 178.146 176.870 0.103 0.000 1.005 547 L CA -0.499 54.364 54.840 0.038 0.000 0.818 547 L CB 1.813 43.972 42.059 0.167 0.000 1.259 547 L HN 0.784 nan 8.230 nan 0.000 0.418 548 G N 1.157 109.986 108.800 0.048 0.000 2.813 548 G HA2 0.116 4.076 3.960 0.000 0.000 0.209 548 G HA3 0.116 4.076 3.960 0.000 0.000 0.209 548 G C 0.335 175.302 174.900 0.113 0.000 1.150 548 G CA 0.660 45.867 45.100 0.179 0.000 0.785 548 G HN 0.629 nan 8.290 nan 0.000 0.535 549 S N -2.052 113.707 115.700 0.100 0.000 2.597 549 S HA 0.397 4.867 4.470 0.000 0.000 0.274 549 S C -0.044 174.646 174.600 0.151 0.000 1.132 549 S CA -0.554 57.711 58.200 0.108 0.000 0.835 549 S CB 0.667 63.905 63.200 0.064 0.000 1.092 549 S HN 0.576 nan 8.310 nan 0.000 0.457 550 L N -0.343 120.992 121.223 0.186 0.000 4.040 550 L HA -0.189 4.151 4.340 0.000 0.000 0.410 550 L C -0.248 176.845 176.870 0.371 0.000 1.187 550 L CA 0.580 55.598 54.840 0.297 0.000 0.956 550 L CB -1.679 40.492 42.059 0.188 0.000 2.022 550 L HN 0.871 nan 8.230 nan 0.000 0.897 551 Y N 1.163 121.563 120.300 0.168 0.000 2.496 551 Y HA 0.383 4.933 4.550 0.000 0.000 0.334 551 Y C 0.458 176.395 175.900 0.062 0.000 1.080 551 Y CA 0.119 58.279 58.100 0.100 0.000 1.355 551 Y CB 0.449 38.941 38.460 0.055 0.000 1.193 551 Y HN 0.184 nan 8.280 nan 0.000 0.523 552 H N 4.477 123.048 119.070 -0.832 0.000 2.840 552 H HA 0.330 4.886 4.556 0.000 0.000 0.340 552 H C 0.859 175.619 175.328 -0.947 0.000 1.004 552 H CA -0.028 55.520 56.048 -0.834 0.000 1.288 552 H CB 1.373 30.589 29.762 -0.910 0.000 1.607 552 H HN 0.861 nan 8.280 nan 0.000 0.522 553 G N 3.176 111.500 108.800 -0.794 0.000 2.469 553 G HA2 -0.292 3.668 3.960 0.000 0.000 0.219 553 G HA3 -0.292 3.668 3.960 0.000 0.000 0.219 553 G C 0.959 175.722 174.900 -0.228 0.000 1.150 553 G CA 1.119 45.958 45.100 -0.436 0.000 0.763 553 G HN 0.664 nan 8.290 nan 0.000 0.561 554 D N -0.115 120.228 120.400 -0.095 0.000 2.103 554 D HA -0.048 4.592 4.640 0.000 0.000 0.199 554 D C 2.217 178.282 176.300 -0.392 0.000 0.978 554 D CA 0.848 54.697 54.000 -0.252 0.000 0.829 554 D CB -0.368 40.234 40.800 -0.331 0.000 0.981 554 D HN 0.365 nan 8.370 nan 0.000 0.464 555 H N 0.125 119.022 119.070 -0.288 0.000 2.395 555 H HA -0.015 4.541 4.556 0.000 0.000 0.299 555 H C 2.239 177.426 175.328 -0.235 0.000 1.070 555 H CA 0.359 56.206 56.048 -0.335 0.000 1.356 555 H CB -0.242 29.194 29.762 -0.542 0.000 1.401 555 H HN 0.083 nan 8.280 nan 0.000 0.524 556 L N 1.516 122.640 121.223 -0.166 0.000 2.056 556 L HA -0.156 4.184 4.340 0.000 0.000 0.207 556 L C 2.640 179.397 176.870 -0.188 0.000 1.078 556 L CA 1.733 56.493 54.840 -0.133 0.000 0.749 556 L CB -0.708 41.264 42.059 -0.145 0.000 0.901 556 L HN 0.255 nan 8.230 nan 0.000 0.433 557 S N -0.546 114.997 115.700 -0.263 0.000 2.368 557 S HA -0.289 4.181 4.470 0.000 0.000 0.225 557 S C 2.236 176.493 174.600 -0.572 0.000 1.030 557 S CA 1.227 59.120 58.200 -0.510 0.000 0.999 557 S CB -0.761 62.248 63.200 -0.319 0.000 0.844 557 S HN 0.568 nan 8.310 nan 0.000 0.459 558 R N 1.780 122.102 120.500 -0.296 0.000 2.083 558 R HA -0.073 4.267 4.340 0.000 0.000 0.237 558 R C 2.475 178.693 176.300 -0.136 0.000 1.137 558 R CA 1.568 57.557 56.100 -0.184 0.000 0.951 558 R CB -0.939 29.304 30.300 -0.095 0.000 0.851 558 R HN 0.517 nan 8.270 nan 0.000 0.434 559 A N 0.678 123.439 122.820 -0.099 0.000 1.930 559 A HA -0.105 4.215 4.320 0.000 0.000 0.217 559 A C 2.130 179.716 177.584 0.003 0.000 1.175 559 A CA 1.317 53.347 52.037 -0.013 0.000 0.627 559 A CB -0.225 18.777 19.000 0.004 0.000 0.815 559 A HN 0.312 nan 8.150 nan 0.000 0.443 560 M N -2.020 117.527 119.600 -0.089 0.000 2.447 560 M HA 0.070 4.550 4.480 0.000 0.000 0.264 560 M C 1.425 177.813 176.300 0.147 0.000 1.095 560 M CA 1.344 56.665 55.300 0.034 0.000 1.125 560 M CB -0.740 31.907 32.600 0.079 0.000 1.389 560 M HN 0.838 nan 8.290 nan 0.000 0.459 561 Y N -4.325 116.017 120.300 0.071 0.000 2.508 561 Y HA 0.252 4.802 4.550 -0.000 0.000 0.292 561 Y C 1.736 177.640 175.900 0.006 0.000 1.038 561 Y CA -0.397 57.725 58.100 0.037 0.000 0.969 561 Y CB -0.733 37.748 38.460 0.034 0.000 1.388 561 Y HN -0.025 nan 8.280 nan 0.000 0.570 562 Q N 2.688 122.433 119.800 -0.092 0.000 2.167 562 Q HA -0.075 4.265 4.340 0.000 0.000 0.202 562 Q C 2.207 178.214 176.000 0.012 0.000 0.970 562 Q CA 2.436 58.263 55.803 0.039 0.000 0.855 562 Q CB -0.226 28.476 28.738 -0.060 0.000 0.911 562 Q HN 0.665 nan 8.270 nan 0.000 0.438 563 R N 0.305 120.799 120.500 -0.011 0.000 2.193 563 R HA -0.077 4.263 4.340 0.000 0.000 0.229 563 R C 1.191 177.471 176.300 -0.033 0.000 1.110 563 R CA 1.555 57.661 56.100 0.011 0.000 0.988 563 R CB -0.725 29.617 30.300 0.070 0.000 0.871 563 R HN 0.456 nan 8.270 nan 0.000 0.458 564 I N -0.388 120.131 120.570 -0.086 0.000 3.816 564 I HA 0.293 4.463 4.170 0.000 0.000 0.334 564 I C 1.149 177.216 176.117 -0.082 0.000 1.551 564 I CA -0.324 60.865 61.300 -0.184 0.000 1.153 564 I CB 0.969 38.696 38.000 -0.455 0.000 1.197 564 I HN 0.052 nan 8.210 nan 0.000 0.439 565 S N 1.715 117.405 115.700 -0.017 0.000 2.469 565 S HA -0.220 4.250 4.470 0.000 0.000 0.238 565 S C 1.679 176.268 174.600 -0.019 0.000 0.998 565 S CA 1.364 59.568 58.200 0.007 0.000 0.957 565 S CB -0.772 62.451 63.200 0.038 0.000 0.764 565 S HN 0.782 nan 8.310 nan 0.000 0.514 566 N N 1.516 120.196 118.700 -0.034 0.000 2.571 566 N HA 0.031 4.771 4.740 0.000 0.000 0.189 566 N C 0.494 175.976 175.510 -0.046 0.000 1.154 566 N CA -0.037 52.993 53.050 -0.033 0.000 0.907 566 N CB -0.700 37.771 38.487 -0.027 0.000 0.977 566 N HN 0.620 nan 8.380 nan 0.000 0.449 567 I N 1.159 121.690 120.570 -0.065 0.000 2.754 567 I HA -0.045 4.125 4.170 0.000 0.000 0.285 567 I C 0.241 176.327 176.117 -0.051 0.000 1.166 567 I CA 0.018 61.274 61.300 -0.073 0.000 1.417 567 I CB 0.465 38.408 38.000 -0.095 0.000 1.382 567 I HN 0.373 nan 8.210 nan 0.000 0.588 568 E N 4.174 124.344 120.200 -0.051 0.000 2.454 568 E HA 0.241 4.591 4.350 0.000 0.000 0.279 568 E C -0.758 175.815 176.600 -0.044 0.000 1.029 568 E CA -0.785 55.592 56.400 -0.039 0.000 0.831 568 E CB 0.821 30.503 29.700 -0.029 0.000 1.405 568 E HN 0.524 nan 8.360 nan 0.000 0.463 569 D N -0.123 120.256 120.400 -0.034 0.000 2.772 569 D HA -0.158 4.482 4.640 0.000 0.000 0.233 569 D C -0.958 175.312 176.300 -0.050 0.000 1.143 569 D CA 0.663 54.641 54.000 -0.037 0.000 0.700 569 D CB -1.070 39.706 40.800 -0.040 0.000 1.076 569 D HN 0.482 nan 8.370 nan 0.000 0.430 570 L N -0.074 121.126 121.223 -0.037 0.000 2.439 570 L HA 0.391 4.731 4.340 0.000 0.000 0.269 570 L C -1.177 175.689 176.870 -0.006 0.000 1.179 570 L CA -1.497 53.319 54.840 -0.040 0.000 0.828 570 L CB 0.151 42.223 42.059 0.022 0.000 1.106 570 L HN 0.027 nan 8.230 nan 0.000 0.467 571 P HA 0.172 nan 4.420 nan 0.000 0.273 571 P C -2.544 174.866 177.300 0.184 0.000 1.250 571 P CA -1.275 61.850 63.100 0.041 0.000 0.793 571 P CB -0.377 31.306 31.700 -0.029 0.000 1.011 572 P HA 0.028 nan 4.420 nan 0.000 0.265 572 P C 0.543 177.935 177.300 0.153 0.000 1.187 572 P CA 0.653 63.824 63.100 0.119 0.000 0.766 572 P CB 0.004 31.747 31.700 0.073 0.000 0.820 573 L N -1.260 120.007 121.223 0.073 0.000 4.808 573 L HA -0.284 4.056 4.340 0.000 0.000 0.396 573 L C 0.078 176.922 176.870 -0.043 0.000 0.811 573 L CA 0.792 55.626 54.840 -0.010 0.000 2.140 573 L CB -1.996 40.007 42.059 -0.094 0.000 1.363 573 L HN 0.395 nan 8.230 nan 0.000 0.611 574 Y N 0.432 120.787 120.300 0.091 0.000 2.319 574 Y HA 0.530 5.080 4.550 0.000 0.000 0.328 574 Y C 0.810 176.750 175.900 0.067 0.000 1.133 574 Y CA 0.881 59.063 58.100 0.136 0.000 1.265 574 Y CB 1.534 40.026 38.460 0.053 0.000 1.218 574 Y HN -0.045 nan 8.280 nan 0.000 0.508 575 T N 2.870 117.526 114.554 0.171 0.000 2.816 575 T HA 0.367 4.717 4.350 0.000 0.000 0.299 575 T C -1.837 172.802 174.700 -0.100 0.000 1.230 575 T CA -0.845 61.238 62.100 -0.028 0.000 1.007 575 T CB 0.838 69.621 68.868 -0.142 0.000 1.289 575 T HN 0.425 nan 8.240 nan 0.000 0.508 576 L N 4.219 125.379 121.223 -0.105 0.000 2.363 576 L HA 0.482 4.822 4.340 0.000 0.000 0.286 576 L C 0.168 176.905 176.870 -0.221 0.000 1.106 576 L CA -0.131 54.645 54.840 -0.107 0.000 0.859 576 L CB -0.512 41.512 42.059 -0.058 0.000 1.223 576 L HN 0.659 nan 8.230 nan 0.000 0.446 577 N N 4.106 122.626 118.700 -0.300 0.000 2.497 577 N HA 0.126 4.866 4.740 0.000 0.000 0.268 577 N C -0.814 174.544 175.510 -0.253 0.000 1.171 577 N CA 0.297 53.129 53.050 -0.364 0.000 0.948 577 N CB 0.494 38.709 38.487 -0.453 0.000 1.069 577 N HN 0.472 nan 8.380 nan 0.000 0.460 578 K N 4.713 124.906 120.400 -0.346 0.000 2.562 578 K HA 0.317 4.637 4.320 0.000 0.000 0.206 578 K C -2.390 174.092 176.600 -0.198 0.000 1.033 578 K CA -1.525 54.397 56.287 -0.609 0.000 1.029 578 K CB 1.376 33.363 32.500 -0.855 0.000 1.393 578 K HN 0.546 nan 8.250 nan 0.000 0.539 579 P HA 0.052 nan 4.420 nan 0.000 0.276 579 P C -0.225 177.186 177.300 0.185 0.000 1.252 579 P CA -0.873 62.321 63.100 0.157 0.000 0.802 579 P CB 0.657 32.519 31.700 0.270 0.000 1.035 580 L N 1.439 122.773 121.223 0.184 0.000 2.578 580 L HA 0.014 4.354 4.340 0.000 0.000 0.279 580 L C -0.722 176.274 176.870 0.210 0.000 1.227 580 L CA 0.884 55.831 54.840 0.179 0.000 0.900 580 L CB -0.891 41.267 42.059 0.166 0.000 1.144 580 L HN 0.157 nan 8.230 nan 0.000 0.496 581 L N 5.473 126.828 121.223 0.220 0.000 2.341 581 L HA 0.671 5.011 4.340 0.000 0.000 0.278 581 L C -0.033 176.943 176.870 0.178 0.000 1.005 581 L CA -0.357 54.643 54.840 0.268 0.000 0.818 581 L CB 1.649 43.918 42.059 0.350 0.000 1.259 581 L HN 0.766 nan 8.230 nan 0.000 0.418 582 S N 0.983 116.689 115.700 0.010 0.000 2.547 582 S HA 0.769 5.239 4.470 0.000 0.000 0.270 582 S C -0.410 173.756 174.600 -0.722 0.000 1.150 582 S CA -0.275 57.665 58.200 -0.434 0.000 0.850 582 S CB 1.827 64.917 63.200 -0.185 0.000 1.118 582 S HN 0.754 nan 8.310 nan 0.000 0.461 583 G N 1.522 109.623 108.800 -1.165 0.000 2.532 583 G HA2 0.698 4.658 3.960 0.000 0.000 0.291 583 G HA3 0.698 4.658 3.960 0.000 0.000 0.291 583 G C -0.151 174.618 174.900 -0.219 0.000 1.349 583 G CA -0.679 44.100 45.100 -0.535 0.000 1.038 583 G HN 1.046 nan 8.290 nan 0.000 0.518 584 I N -3.370 117.157 120.570 -0.070 0.000 2.863 584 I HA 0.514 4.684 4.170 0.000 0.000 0.311 584 I C 0.976 177.076 176.117 -0.029 0.000 1.026 584 I CA -0.825 60.456 61.300 -0.032 0.000 1.077 584 I CB 2.061 40.077 38.000 0.026 0.000 1.262 584 I HN 0.342 nan 8.210 nan 0.000 0.461 585 S N 1.631 117.314 115.700 -0.029 0.000 2.402 585 S HA -0.055 4.415 4.470 0.000 0.000 0.229 585 S C 0.396 174.993 174.600 -0.005 0.000 1.021 585 S CA 1.277 59.465 58.200 -0.020 0.000 0.974 585 S CB -0.661 62.525 63.200 -0.023 0.000 0.800 585 S HN 0.747 nan 8.310 nan 0.000 0.484 586 N N 0.996 119.696 118.700 0.000 0.000 2.776 586 N HA 0.525 5.265 4.740 0.000 0.000 0.245 586 N C -0.841 174.683 175.510 0.024 0.000 1.121 586 N CA -0.172 52.883 53.050 0.009 0.000 0.852 586 N CB 1.292 39.779 38.487 0.000 0.000 1.142 586 N HN 0.234 nan 8.380 nan 0.000 0.514 587 A N 1.232 124.073 122.820 0.034 0.000 2.445 587 A HA 0.170 4.490 4.320 0.000 0.000 0.242 587 A C 0.523 178.136 177.584 0.048 0.000 1.075 587 A CA -0.153 51.916 52.037 0.054 0.000 0.777 587 A CB 0.391 19.430 19.000 0.066 0.000 1.013 587 A HN 0.529 nan 8.150 nan 0.000 0.493 588 E N -0.164 120.071 120.200 0.057 0.000 2.369 588 E HA 0.461 4.811 4.350 0.000 0.000 0.255 588 E C 0.167 176.788 176.600 0.036 0.000 1.172 588 E CA 0.031 56.457 56.400 0.042 0.000 0.932 588 E CB 0.931 30.657 29.700 0.045 0.000 1.040 588 E HN 0.776 nan 8.360 nan 0.000 0.454 589 A N 1.330 124.165 122.820 0.025 0.000 2.322 589 A HA 0.451 4.771 4.320 0.000 0.000 0.327 589 A C -0.354 177.237 177.584 0.013 0.000 1.134 589 A CA -0.657 51.394 52.037 0.023 0.000 0.831 589 A CB 1.067 20.081 19.000 0.023 0.000 1.288 589 A HN 0.625 nan 8.150 nan 0.000 0.472 590 R N 0.714 121.221 120.500 0.011 0.000 2.489 590 R HA 0.191 4.531 4.340 0.000 0.000 0.287 590 R C -0.959 175.338 176.300 -0.004 0.000 1.053 590 R CA 0.207 56.306 56.100 -0.002 0.000 1.036 590 R CB 0.315 30.614 30.300 -0.002 0.000 0.966 590 R HN 0.617 nan 8.270 nan 0.000 0.432 591 Q N 5.393 125.186 119.800 -0.012 0.000 2.456 591 Q HA 0.320 4.660 4.340 0.000 0.000 0.252 591 Q C -2.294 173.695 176.000 -0.018 0.000 1.042 591 Q CA -2.052 53.744 55.803 -0.011 0.000 0.766 591 Q CB 1.671 30.402 28.738 -0.010 0.000 1.196 591 Q HN 0.559 nan 8.270 nan 0.000 0.504 592 P HA 0.271 nan 4.420 nan 0.000 0.275 592 P C 0.323 177.613 177.300 -0.016 0.000 1.227 592 P CA -0.038 63.051 63.100 -0.019 0.000 0.781 592 P CB 1.379 33.070 31.700 -0.016 0.000 0.906 593 G N 2.159 110.948 108.800 -0.018 0.000 2.482 593 G HA2 0.042 4.002 3.960 0.000 0.000 0.184 593 G HA3 0.042 4.002 3.960 0.000 0.000 0.184 593 G C -0.435 174.446 174.900 -0.030 0.000 1.331 593 G CA -0.405 44.680 45.100 -0.024 0.000 0.668 593 G HN 0.497 nan 8.290 nan 0.000 0.631 594 K N 2.078 122.463 120.400 -0.025 0.000 2.395 594 K HA 0.512 4.832 4.320 0.000 0.000 0.283 594 K C 0.063 176.636 176.600 -0.045 0.000 1.068 594 K CA 0.033 56.302 56.287 -0.030 0.000 1.039 594 K CB 1.055 33.544 32.500 -0.018 0.000 0.924 594 K HN 0.268 nan 8.250 nan 0.000 0.468 595 A N 5.267 128.047 122.820 -0.067 0.000 2.386 595 A HA 0.319 4.639 4.320 0.000 0.000 0.248 595 A C -2.005 175.500 177.584 -0.132 0.000 1.082 595 A CA -1.231 50.743 52.037 -0.104 0.000 0.789 595 A CB -0.343 18.581 19.000 -0.126 0.000 1.025 595 A HN 0.548 nan 8.150 nan 0.000 0.490 596 P HA 0.105 nan 4.420 nan 0.000 0.268 596 P C -0.196 176.913 177.300 -0.318 0.000 1.208 596 P CA 0.130 63.017 63.100 -0.356 0.000 0.777 596 P CB 0.311 31.497 31.700 -0.858 0.000 0.875 597 N N 0.021 118.619 118.700 -0.171 0.000 2.336 597 N HA 0.115 4.855 4.740 0.000 0.000 0.189 597 N C -0.065 175.465 175.510 0.034 0.000 1.113 597 N CA 0.030 53.058 53.050 -0.037 0.000 0.858 597 N CB -0.328 38.190 38.487 0.050 0.000 0.970 597 N HN 0.431 nan 8.380 nan 0.000 0.471 598 F N -1.493 118.486 119.950 0.048 0.000 2.541 598 F HA 0.761 5.288 4.527 0.000 0.000 0.331 598 F C 0.116 175.952 175.800 0.061 0.000 1.057 598 F CA -1.576 56.456 58.000 0.054 0.000 0.975 598 F CB 1.070 40.115 39.000 0.074 0.000 1.246 598 F HN -0.343 nan 8.300 nan 0.000 0.484 599 S N 1.551 117.435 115.700 0.306 0.000 2.571 599 S HA 0.702 5.172 4.470 0.000 0.000 0.284 599 S C -1.124 173.640 174.600 0.273 0.000 1.128 599 S CA -0.491 57.836 58.200 0.211 0.000 0.970 599 S CB 1.080 64.361 63.200 0.135 0.000 1.039 599 S HN 1.354 nan 8.310 nan 0.000 0.485 600 V N 2.888 122.974 119.914 0.286 0.000 2.713 600 V HA 0.915 5.035 4.120 0.000 0.000 0.307 600 V C -0.618 175.613 176.094 0.227 0.000 1.052 600 V CA -0.755 61.698 62.300 0.256 0.000 0.967 600 V CB 1.222 33.246 31.823 0.335 0.000 1.019 600 V HN 1.052 nan 8.190 nan 0.000 0.459 601 N N 1.697 120.530 118.700 0.222 0.000 2.416 601 N HA 0.741 5.481 4.740 0.000 0.000 0.276 601 N C -1.562 174.146 175.510 0.331 0.000 1.261 601 N CA -0.688 52.509 53.050 0.244 0.000 0.790 601 N CB 2.057 40.651 38.487 0.178 0.000 1.554 601 N HN 1.113 nan 8.380 nan 0.000 0.481 602 W N 0.638 122.005 121.300 0.111 0.000 3.573 602 W HA 0.592 5.252 4.660 0.000 0.000 0.306 602 W C -1.981 174.594 176.519 0.094 0.000 1.227 602 W CA -0.232 57.172 57.345 0.098 0.000 1.212 602 W CB 1.811 31.333 29.460 0.103 0.000 1.331 602 W HN 0.626 nan 8.180 nan 0.000 0.524 603 T N 4.190 118.273 114.554 -0.785 0.000 2.887 603 T HA 0.347 4.697 4.350 0.000 0.000 0.288 603 T C -0.689 173.052 174.700 -1.597 0.000 1.021 603 T CA -0.608 60.963 62.100 -0.881 0.000 1.000 603 T CB 1.772 70.439 68.868 -0.335 0.000 1.034 603 T HN 0.520 nan 8.240 nan 0.000 0.467 604 V N 3.013 122.148 119.914 -1.299 0.000 2.681 604 V HA 0.323 4.443 4.120 0.000 0.000 0.306 604 V C 1.362 177.255 176.094 -0.336 0.000 1.077 604 V CA 2.445 64.285 62.300 -0.766 0.000 1.224 604 V CB -0.006 31.647 31.823 -0.284 0.000 0.879 604 V HN 1.284 nan 8.190 nan 0.000 0.494 605 G N 4.408 113.142 108.800 -0.111 0.000 2.258 605 G HA2 -0.193 3.767 3.960 0.000 0.000 0.233 605 G HA3 -0.193 3.767 3.960 0.000 0.000 0.233 605 G C -0.019 174.885 174.900 0.006 0.000 1.006 605 G CA 0.171 45.270 45.100 -0.001 0.000 0.620 605 G HN 0.792 nan 8.290 nan 0.000 0.511 606 D N 0.802 121.134 120.400 -0.114 0.000 2.382 606 D HA 0.476 5.116 4.640 0.000 0.000 0.245 606 D C 1.807 178.267 176.300 0.266 0.000 1.120 606 D CA 0.584 54.588 54.000 0.006 0.000 0.890 606 D CB 1.517 42.237 40.800 -0.133 0.000 1.201 606 D HN 0.375 nan 8.370 nan 0.000 0.433 607 S N 0.797 116.616 115.700 0.198 0.000 2.436 607 S HA 0.228 4.698 4.470 0.000 0.000 0.228 607 S C 0.685 175.415 174.600 0.217 0.000 1.014 607 S CA 0.425 58.740 58.200 0.192 0.000 0.950 607 S CB 0.246 63.512 63.200 0.109 0.000 0.784 607 S HN 0.595 nan 8.310 nan 0.000 0.504 608 A N 0.823 123.801 122.820 0.264 0.000 2.599 608 A HA 0.660 4.980 4.320 0.000 0.000 0.290 608 A C -0.359 177.402 177.584 0.295 0.000 1.101 608 A CA -1.007 51.156 52.037 0.210 0.000 0.674 608 A CB 0.278 19.337 19.000 0.099 0.000 1.277 608 A HN 0.712 nan 8.150 nan 0.000 0.419 609 I N -1.361 119.324 120.570 0.190 0.000 2.938 609 I HA 0.476 4.646 4.170 0.000 0.000 0.285 609 I C 0.146 176.330 176.117 0.111 0.000 1.182 609 I CA -0.036 61.381 61.300 0.195 0.000 1.388 609 I CB 0.575 38.653 38.000 0.131 0.000 1.390 609 I HN 0.761 nan 8.210 nan 0.000 0.600 610 E N 3.899 124.164 120.200 0.110 0.000 2.183 610 E HA 0.540 4.890 4.350 0.000 0.000 0.271 610 E C -1.639 174.969 176.600 0.013 0.000 0.919 610 E CA -0.881 55.545 56.400 0.044 0.000 0.781 610 E CB 2.107 31.847 29.700 0.066 0.000 1.140 610 E HN 0.587 nan 8.360 nan 0.000 0.402 611 V N 5.909 125.781 119.914 -0.071 0.000 2.384 611 V HA 0.361 4.481 4.120 0.000 0.000 0.287 611 V C -0.332 175.750 176.094 -0.021 0.000 1.020 611 V CA -0.757 61.478 62.300 -0.108 0.000 0.850 611 V CB 1.202 32.766 31.823 -0.433 0.000 0.987 611 V HN 0.613 nan 8.190 nan 0.000 0.436 612 I N 3.963 124.574 120.570 0.068 0.000 2.433 612 I HA 0.371 4.541 4.170 0.000 0.000 0.292 612 I C 0.128 176.315 176.117 0.116 0.000 1.001 612 I CA -0.682 60.661 61.300 0.072 0.000 1.119 612 I CB 1.868 39.916 38.000 0.079 0.000 1.289 612 I HN 0.557 nan 8.210 nan 0.000 0.438 613 N N 4.503 123.245 118.700 0.070 0.000 2.416 613 N HA 0.149 4.889 4.740 0.000 0.000 0.265 613 N C 0.850 176.384 175.510 0.040 0.000 1.195 613 N CA 0.148 53.241 53.050 0.071 0.000 0.943 613 N CB 1.493 39.984 38.487 0.006 0.000 1.115 613 N HN 0.734 nan 8.380 nan 0.000 0.481 614 A N 3.417 126.275 122.820 0.064 0.000 1.978 614 A HA -0.137 4.183 4.320 0.000 0.000 0.220 614 A C 1.948 179.543 177.584 0.019 0.000 1.170 614 A CA 1.831 53.898 52.037 0.050 0.000 0.636 614 A CB -0.574 18.458 19.000 0.053 0.000 0.810 614 A HN 0.717 nan 8.150 nan 0.000 0.448 615 T N -0.252 114.294 114.554 -0.015 0.000 2.821 615 T HA -0.095 4.255 4.350 0.000 0.000 0.267 615 T C 2.035 176.639 174.700 -0.160 0.000 1.046 615 T CA 2.004 64.076 62.100 -0.046 0.000 1.139 615 T CB -0.371 68.465 68.868 -0.052 0.000 0.871 615 T HN 0.817 nan 8.240 nan 0.000 0.454 616 T N -1.643 112.755 114.554 -0.260 0.000 3.037 616 T HA 0.391 4.741 4.350 0.000 0.000 0.251 616 T C 1.874 176.502 174.700 -0.121 0.000 1.079 616 T CA 0.775 62.642 62.100 -0.389 0.000 1.067 616 T CB -0.065 68.535 68.868 -0.447 0.000 0.948 616 T HN 0.461 nan 8.240 nan 0.000 0.496 617 G N 1.548 110.319 108.800 -0.049 0.000 2.166 617 G HA2 -0.258 3.702 3.960 0.000 0.000 0.260 617 G HA3 -0.258 3.702 3.960 0.000 0.000 0.260 617 G C -0.047 174.852 174.900 -0.001 0.000 0.986 617 G CA 0.666 45.770 45.100 0.005 0.000 0.683 617 G HN 0.703 nan 8.290 nan 0.000 0.527 618 K N -0.011 120.372 120.400 -0.028 0.000 2.378 618 K HA 0.519 4.839 4.320 0.000 0.000 0.244 618 K C -0.074 176.516 176.600 -0.016 0.000 1.039 618 K CA -0.536 55.737 56.287 -0.022 0.000 0.863 618 K CB 1.268 33.746 32.500 -0.037 0.000 1.326 618 K HN 0.179 nan 8.250 nan 0.000 0.460 619 D N -0.051 120.341 120.400 -0.013 0.000 2.414 619 D HA -0.047 4.593 4.640 0.000 0.000 0.251 619 D C 0.722 177.010 176.300 -0.020 0.000 1.252 619 D CA -0.069 53.923 54.000 -0.013 0.000 0.999 619 D CB 0.540 41.331 40.800 -0.014 0.000 1.093 619 D HN 0.407 nan 8.370 nan 0.000 0.515 620 E N -0.969 119.218 120.200 -0.021 0.000 2.268 620 E HA -0.006 4.344 4.350 0.000 0.000 0.195 620 E C 1.315 177.906 176.600 -0.015 0.000 0.995 620 E CA 0.707 57.097 56.400 -0.017 0.000 0.836 620 E CB -0.310 29.381 29.700 -0.014 0.000 0.763 620 E HN 0.534 nan 8.360 nan 0.000 0.491 621 L N -1.518 119.696 121.223 -0.015 0.000 2.628 621 L HA 0.278 4.618 4.340 0.000 0.000 0.229 621 L C 1.212 178.074 176.870 -0.014 0.000 1.137 621 L CA 0.293 55.126 54.840 -0.011 0.000 0.909 621 L CB -0.071 41.983 42.059 -0.009 0.000 1.137 621 L HN 0.256 nan 8.230 nan 0.000 0.470 622 G N 0.984 109.772 108.800 -0.020 0.000 2.143 622 G HA2 -0.283 3.677 3.960 0.000 0.000 0.248 622 G HA3 -0.283 3.677 3.960 0.000 0.000 0.248 622 G C 0.284 175.169 174.900 -0.024 0.000 0.991 622 G CA -0.089 44.997 45.100 -0.022 0.000 0.689 622 G HN 0.411 nan 8.290 nan 0.000 0.522 623 R N 0.159 120.645 120.500 -0.023 0.000 2.457 623 R HA 0.675 5.015 4.340 0.000 0.000 0.284 623 R C 0.795 177.079 176.300 -0.027 0.000 1.024 623 R CA -0.041 56.044 56.100 -0.026 0.000 1.025 623 R CB 1.012 31.300 30.300 -0.019 0.000 1.063 623 R HN 0.495 nan 8.270 nan 0.000 0.493 624 A N 1.696 124.493 122.820 -0.038 0.000 2.462 624 A HA 0.093 4.413 4.320 0.000 0.000 0.243 624 A C 0.379 177.959 177.584 -0.007 0.000 1.076 624 A CA -0.054 51.961 52.037 -0.035 0.000 0.773 624 A CB 0.582 19.540 19.000 -0.070 0.000 1.010 624 A HN 0.646 nan 8.150 nan 0.000 0.493 625 S N 0.413 116.118 115.700 0.009 0.000 2.572 625 S HA 0.110 4.580 4.470 0.000 0.000 0.279 625 S C 1.619 176.246 174.600 0.044 0.000 1.341 625 S CA 0.044 58.264 58.200 0.032 0.000 1.043 625 S CB 0.309 63.538 63.200 0.047 0.000 0.887 625 S HN 0.741 nan 8.310 nan 0.000 0.516 626 R N 3.450 123.980 120.500 0.050 0.000 2.341 626 R HA 0.010 4.350 4.340 0.000 0.000 0.213 626 R C 1.010 177.357 176.300 0.078 0.000 1.082 626 R CA 1.192 57.327 56.100 0.059 0.000 1.017 626 R CB -0.535 29.796 30.300 0.051 0.000 0.860 626 R HN 0.651 nan 8.270 nan 0.000 0.473 627 L N 1.327 122.600 121.223 0.083 0.000 2.640 627 L HA 0.205 4.545 4.340 0.000 0.000 0.230 627 L C 1.012 177.946 176.870 0.106 0.000 1.123 627 L CA -0.684 54.218 54.840 0.104 0.000 0.900 627 L CB 0.231 42.354 42.059 0.107 0.000 1.146 627 L HN 0.295 nan 8.230 nan 0.000 0.484 628 C N -0.987 118.363 119.300 0.083 0.000 2.649 628 C HA 0.146 4.606 4.460 0.000 0.000 0.377 628 C C 1.984 177.022 174.990 0.081 0.000 1.321 628 C CA -0.841 58.218 59.018 0.067 0.000 2.368 628 C CB 0.987 28.740 27.740 0.021 0.000 2.597 628 C HN 0.430 nan 8.230 nan 0.000 0.678 629 K N -0.001 120.430 120.400 0.052 0.000 2.052 629 K HA -0.259 4.061 4.320 0.000 0.000 0.215 629 K C 2.314 178.902 176.600 -0.021 0.000 1.053 629 K CA 2.521 58.808 56.287 0.001 0.000 0.934 629 K CB -0.531 31.907 32.500 -0.103 0.000 0.717 629 K HN 0.863 nan 8.250 nan 0.000 0.450 630 H N 0.393 119.379 119.070 -0.140 0.000 2.353 630 H HA -0.048 4.508 4.556 0.000 0.000 0.300 630 H C 1.915 177.291 175.328 0.081 0.000 1.090 630 H CA 1.738 57.772 56.048 -0.023 0.000 1.327 630 H CB 0.049 29.681 29.762 -0.217 0.000 1.383 630 H HN 0.245 nan 8.280 nan 0.000 0.508 631 A N 1.312 124.245 122.820 0.188 0.000 1.877 631 A HA -0.106 4.214 4.320 0.000 0.000 0.216 631 A C 2.885 180.519 177.584 0.083 0.000 1.186 631 A CA 1.329 53.445 52.037 0.131 0.000 0.620 631 A CB -0.880 18.184 19.000 0.106 0.000 0.822 631 A HN 0.424 nan 8.150 nan 0.000 0.443 632 L N -2.179 119.122 121.223 0.130 0.000 2.093 632 L HA -0.176 4.164 4.340 0.000 0.000 0.208 632 L C 2.617 179.592 176.870 0.175 0.000 1.085 632 L CA 1.464 56.399 54.840 0.158 0.000 0.755 632 L CB -0.622 41.606 42.059 0.282 0.000 0.904 632 L HN 0.531 nan 8.230 nan 0.000 0.435 633 Y N 0.022 120.364 120.300 0.070 0.000 2.242 633 Y HA -0.289 4.261 4.550 0.000 0.000 0.291 633 Y C 2.705 178.639 175.900 0.057 0.000 1.137 633 Y CA 0.874 59.045 58.100 0.118 0.000 1.181 633 Y CB -0.805 37.688 38.460 0.055 0.000 0.989 633 Y HN 0.230 nan 8.280 nan 0.000 0.527 634 C N 1.029 120.296 119.300 -0.056 0.000 2.413 634 C HA -0.193 4.267 4.460 0.000 0.000 0.276 634 C C 2.873 177.779 174.990 -0.140 0.000 1.236 634 C CA 1.347 60.280 59.018 -0.142 0.000 1.735 634 C CB -1.015 26.676 27.740 -0.082 0.000 2.031 634 C HN 0.482 nan 8.230 nan 0.000 0.474 635 R N -0.554 119.826 120.500 -0.201 0.000 2.083 635 R HA -0.177 4.163 4.340 0.000 0.000 0.237 635 R C 1.947 177.964 176.300 -0.472 0.000 1.137 635 R CA 1.999 57.848 56.100 -0.418 0.000 0.951 635 R CB -1.459 28.415 30.300 -0.710 0.000 0.851 635 R HN 0.862 nan 8.270 nan 0.000 0.434 636 W N 1.182 122.149 121.300 -0.554 0.000 2.358 636 W HA -0.208 4.452 4.660 -0.000 0.000 0.303 636 W C 2.266 178.838 176.519 0.088 0.000 1.208 636 W CA 1.548 58.868 57.345 -0.041 0.000 1.274 636 W CB -0.281 29.325 29.460 0.243 0.000 1.138 636 W HN 0.005 nan 8.180 nan 0.000 0.515 637 M N 0.827 120.528 119.600 0.167 0.000 2.108 637 M HA -0.153 4.327 4.480 0.000 0.000 0.261 637 M C 2.281 178.503 176.300 -0.130 0.000 1.066 637 M CA 1.999 57.285 55.300 -0.023 0.000 1.107 637 M CB -0.748 31.762 32.600 -0.150 0.000 1.356 637 M HN 0.068 nan 8.290 nan 0.000 0.406 638 R N -0.993 119.419 120.500 -0.147 0.000 2.075 638 R HA -0.100 4.240 4.340 0.000 0.000 0.232 638 R C 1.822 177.994 176.300 -0.213 0.000 1.126 638 R CA 1.703 57.712 56.100 -0.151 0.000 0.963 638 R CB -0.318 29.901 30.300 -0.136 0.000 0.858 638 R HN 0.334 nan 8.270 nan 0.000 0.435 639 V N 0.499 120.238 119.914 -0.292 0.000 2.358 639 V HA -0.264 3.856 4.120 0.000 0.000 0.246 639 V C 2.403 178.141 176.094 -0.593 0.000 1.047 639 V CA 2.029 64.040 62.300 -0.481 0.000 1.035 639 V CB -0.836 30.627 31.823 -0.601 0.000 0.658 639 V HN 0.519 nan 8.190 nan 0.000 0.452 640 H N 0.908 119.616 119.070 -0.603 0.000 2.353 640 H HA -0.180 4.376 4.556 -0.000 0.000 0.298 640 H C 2.279 177.448 175.328 -0.265 0.000 1.103 640 H CA 1.981 57.767 56.048 -0.436 0.000 1.293 640 H CB -0.318 29.066 29.762 -0.631 0.000 1.372 640 H HN 0.451 nan 8.280 nan 0.000 0.501 641 G N 0.331 109.044 108.800 -0.146 0.000 2.448 641 G HA2 -0.214 3.746 3.960 0.000 0.000 0.219 641 G HA3 -0.214 3.746 3.960 0.000 0.000 0.219 641 G C 1.738 176.533 174.900 -0.176 0.000 1.127 641 G CA 0.619 45.646 45.100 -0.121 0.000 0.766 641 G HN 0.406 nan 8.290 nan 0.000 0.552 642 K N -0.522 119.738 120.400 -0.233 0.000 2.352 642 K HA 0.210 4.530 4.320 0.000 0.000 0.194 642 K C 0.129 176.595 176.600 -0.224 0.000 1.038 642 K CA -0.196 55.966 56.287 -0.208 0.000 1.023 642 K CB 0.927 33.300 32.500 -0.211 0.000 0.840 642 K HN 0.114 nan 8.250 nan 0.000 0.519 643 V N 4.336 124.062 119.914 -0.312 0.000 2.432 643 V HA 0.131 4.251 4.120 0.000 0.000 0.271 643 V C -2.285 173.685 176.094 -0.207 0.000 1.046 643 V CA -1.955 60.197 62.300 -0.247 0.000 0.945 643 V CB 0.582 32.228 31.823 -0.295 0.000 0.992 643 V HN 0.049 nan 8.190 nan 0.000 0.471 644 P HA 0.114 nan 4.420 nan 0.000 0.265 644 P C 0.976 178.162 177.300 -0.191 0.000 1.193 644 P CA 0.218 63.236 63.100 -0.136 0.000 0.765 644 P CB 0.606 32.246 31.700 -0.100 0.000 0.823 645 S N 1.789 117.436 115.700 -0.087 0.000 2.380 645 S HA -0.244 4.226 4.470 0.000 0.000 0.229 645 S C 1.673 176.243 174.600 -0.050 0.000 1.043 645 S CA 1.652 59.819 58.200 -0.054 0.000 1.038 645 S CB -1.026 62.181 63.200 0.011 0.000 0.872 645 S HN 0.712 nan 8.310 nan 0.000 0.456 646 H N 0.457 119.505 119.070 -0.037 0.000 2.521 646 H HA 0.114 4.670 4.556 -0.000 0.000 0.286 646 H C 1.611 176.897 175.328 -0.069 0.000 1.034 646 H CA 0.860 56.883 56.048 -0.042 0.000 1.278 646 H CB -0.480 29.260 29.762 -0.038 0.000 1.386 646 H HN 0.377 nan 8.280 nan 0.000 0.567 647 L N 0.958 121.806 121.223 -0.626 0.000 2.567 647 L HA 0.187 4.527 4.340 0.000 0.000 0.225 647 L C 0.656 177.345 176.870 -0.301 0.000 1.119 647 L CA -0.165 54.364 54.840 -0.519 0.000 0.871 647 L CB 0.138 41.838 42.059 -0.599 0.000 1.036 647 L HN 0.062 nan 8.230 nan 0.000 0.459 648 L N -0.035 121.099 121.223 -0.149 0.000 2.456 648 L HA 0.064 4.404 4.340 0.000 0.000 0.272 648 L C 1.485 178.325 176.870 -0.049 0.000 1.189 648 L CA 0.074 54.901 54.840 -0.021 0.000 0.846 648 L CB 0.656 42.737 42.059 0.036 0.000 1.111 648 L HN 0.147 nan 8.230 nan 0.000 0.475 649 R N 0.600 121.081 120.500 -0.032 0.000 2.161 649 R HA 0.082 4.422 4.340 0.000 0.000 0.213 649 R C 0.036 176.326 176.300 -0.017 0.000 1.055 649 R CA 0.437 56.513 56.100 -0.040 0.000 0.996 649 R CB 0.112 30.391 30.300 -0.035 0.000 0.901 649 R HN 0.539 nan 8.270 nan 0.000 0.456 650 S N 0.489 116.183 115.700 -0.009 0.000 2.500 650 S HA 0.308 4.778 4.470 0.000 0.000 0.301 650 S C -0.747 173.869 174.600 0.027 0.000 1.092 650 S CA -0.830 57.370 58.200 -0.000 0.000 1.030 650 S CB 2.422 65.612 63.200 -0.018 0.000 1.031 650 S HN 0.016 nan 8.310 nan 0.000 0.483 651 K N 1.992 122.408 120.400 0.027 0.000 2.412 651 K HA 0.388 4.708 4.320 0.000 0.000 0.281 651 K C -0.509 176.135 176.600 0.075 0.000 1.027 651 K CA 0.325 56.642 56.287 0.050 0.000 0.989 651 K CB 0.346 32.866 32.500 0.034 0.000 0.935 651 K HN 0.543 nan 8.250 nan 0.000 0.475 652 I N 2.616 123.270 120.570 0.140 0.000 2.654 652 I HA -0.008 4.162 4.170 0.000 0.000 0.282 652 I C 0.626 176.896 176.117 0.255 0.000 1.258 652 I CA -0.098 61.303 61.300 0.169 0.000 1.088 652 I CB 1.367 39.476 38.000 0.182 0.000 1.316 652 I HN 0.799 nan 8.210 nan 0.000 0.448 653 T N 2.877 117.526 114.554 0.158 0.000 2.901 653 T HA 0.258 4.608 4.350 0.000 0.000 0.252 653 T C 0.687 175.486 174.700 0.164 0.000 1.035 653 T CA 0.545 62.742 62.100 0.162 0.000 1.142 653 T CB 0.071 68.996 68.868 0.094 0.000 0.869 653 T HN 0.378 nan 8.240 nan 0.000 0.442 654 K N 2.768 123.225 120.400 0.095 0.000 2.753 654 K HA 0.366 4.686 4.320 0.000 0.000 0.185 654 K C -2.961 173.658 176.600 0.033 0.000 1.071 654 K CA -1.745 54.582 56.287 0.067 0.000 0.999 654 K CB 1.351 33.885 32.500 0.055 0.000 1.244 654 K HN 0.371 nan 8.250 nan 0.000 0.594 655 P HA 0.091 nan 4.420 nan 0.000 0.268 655 P C 0.062 177.400 177.300 0.064 0.000 1.204 655 P CA 0.163 63.281 63.100 0.029 0.000 0.768 655 P CB 1.227 32.978 31.700 0.086 0.000 0.842 656 N N 1.965 120.716 118.700 0.085 0.000 3.458 656 N HA 0.001 4.741 4.740 0.000 0.000 0.228 656 N C -0.722 174.876 175.510 0.147 0.000 1.248 656 N CA 0.204 53.313 53.050 0.098 0.000 1.187 656 N CB 0.017 38.537 38.487 0.056 0.000 1.130 656 N HN 0.057 nan 8.380 nan 0.000 0.812 657 V N 3.310 123.251 119.914 0.045 0.000 2.521 657 V HA 0.042 4.162 4.120 0.000 0.000 0.286 657 V C 1.217 177.190 176.094 -0.201 0.000 1.034 657 V CA -0.008 62.269 62.300 -0.039 0.000 1.045 657 V CB 0.261 32.067 31.823 -0.028 0.000 0.974 657 V HN 0.436 nan 8.190 nan 0.000 0.480 658 Y N 4.712 124.590 120.300 -0.704 0.000 2.030 658 Y HA -0.364 4.186 4.550 0.000 0.000 0.272 658 Y C 2.452 177.929 175.900 -0.705 0.000 1.185 658 Y CA 2.830 60.198 58.100 -1.221 0.000 1.120 658 Y CB -0.600 36.840 38.460 -1.700 0.000 0.955 658 Y HN 0.911 nan 8.280 nan 0.000 0.495 659 H N -0.101 118.675 119.070 -0.489 0.000 2.353 659 H HA -0.156 4.400 4.556 -0.000 0.000 0.298 659 H C 2.015 177.134 175.328 -0.347 0.000 1.103 659 H CA 2.339 58.160 56.048 -0.379 0.000 1.293 659 H CB -0.117 29.532 29.762 -0.188 0.000 1.372 659 H HN 0.373 nan 8.280 nan 0.000 0.501 660 E N -0.026 119.983 120.200 -0.318 0.000 2.106 660 E HA -0.109 4.241 4.350 0.000 0.000 0.192 660 E C 2.521 178.909 176.600 -0.354 0.000 0.984 660 E CA 1.108 57.326 56.400 -0.302 0.000 0.806 660 E CB -0.269 29.351 29.700 -0.134 0.000 0.750 660 E HN 0.470 nan 8.360 nan 0.000 0.458 661 S N 1.049 116.495 115.700 -0.424 0.000 2.368 661 S HA -0.108 4.362 4.470 0.000 0.000 0.225 661 S C 1.845 176.090 174.600 -0.591 0.000 1.030 661 S CA 0.993 58.894 58.200 -0.499 0.000 0.999 661 S CB -0.042 62.773 63.200 -0.641 0.000 0.844 661 S HN 0.231 nan 8.310 nan 0.000 0.459 662 K N 0.955 120.936 120.400 -0.700 0.000 2.057 662 K HA 0.028 4.348 4.320 0.000 0.000 0.207 662 K C 1.917 178.252 176.600 -0.440 0.000 1.049 662 K CA 0.917 56.827 56.287 -0.628 0.000 0.931 662 K CB -0.346 31.755 32.500 -0.666 0.000 0.714 662 K HN 0.310 nan 8.250 nan 0.000 0.440 663 L N 0.480 121.439 121.223 -0.440 0.000 2.265 663 L HA -0.138 4.202 4.340 0.000 0.000 0.215 663 L C 2.412 179.150 176.870 -0.220 0.000 1.117 663 L CA 0.597 55.244 54.840 -0.322 0.000 0.782 663 L CB -0.527 41.315 42.059 -0.361 0.000 0.914 663 L HN 0.207 nan 8.230 nan 0.000 0.441 664 A N 0.292 122.979 122.820 -0.223 0.000 2.070 664 A HA -0.008 4.312 4.320 0.000 0.000 0.220 664 A C 1.657 179.169 177.584 -0.120 0.000 1.159 664 A CA 1.117 53.068 52.037 -0.143 0.000 0.656 664 A CB -0.448 18.482 19.000 -0.117 0.000 0.800 664 A HN 0.321 nan 8.150 nan 0.000 0.453 665 A N 0.305 123.029 122.820 -0.161 0.000 3.037 665 A HA 0.383 4.703 4.320 0.000 0.000 0.272 665 A C 1.192 178.744 177.584 -0.053 0.000 1.723 665 A CA -0.382 51.588 52.037 -0.112 0.000 1.413 665 A CB -0.166 18.720 19.000 -0.190 0.000 1.112 665 A HN 0.236 nan 8.150 nan 0.000 0.606 666 K N 0.842 121.212 120.400 -0.050 0.000 2.063 666 K HA -0.188 4.132 4.320 0.000 0.000 0.208 666 K C 1.576 178.140 176.600 -0.060 0.000 1.048 666 K CA 1.872 58.125 56.287 -0.055 0.000 0.928 666 K CB -0.193 32.278 32.500 -0.048 0.000 0.713 666 K HN 0.841 nan 8.250 nan 0.000 0.442 667 E N -0.338 119.844 120.200 -0.030 0.000 2.077 667 E HA -0.202 4.148 4.350 0.000 0.000 0.193 667 E C 2.022 178.499 176.600 -0.206 0.000 0.989 667 E CA 0.892 57.252 56.400 -0.066 0.000 0.800 667 E CB -0.172 29.570 29.700 0.070 0.000 0.746 667 E HN 0.316 nan 8.360 nan 0.000 0.452 668 Y N 1.165 121.342 120.300 -0.206 0.000 2.181 668 Y HA -0.275 4.275 4.550 0.000 0.000 0.288 668 Y C 2.286 177.989 175.900 -0.327 0.000 1.146 668 Y CA 1.736 59.675 58.100 -0.269 0.000 1.164 668 Y CB 0.083 38.480 38.460 -0.106 0.000 0.982 668 Y HN 0.060 nan 8.280 nan 0.000 0.515 669 Q N 0.085 119.845 119.800 -0.066 0.000 2.124 669 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 669 Q C 2.559 178.389 176.000 -0.284 0.000 0.977 669 Q CA 1.385 57.095 55.803 -0.156 0.000 0.850 669 Q CB -0.863 27.818 28.738 -0.096 0.000 0.901 669 Q HN 0.634 nan 8.270 nan 0.000 0.429 670 A N 1.188 123.847 122.820 -0.268 0.000 1.902 670 A HA -0.084 4.236 4.320 0.000 0.000 0.217 670 A C 2.357 179.710 177.584 -0.385 0.000 1.181 670 A CA 1.939 53.812 52.037 -0.274 0.000 0.623 670 A CB -0.673 18.198 19.000 -0.215 0.000 0.818 670 A HN 0.367 nan 8.150 nan 0.000 0.443 671 A N -0.454 122.026 122.820 -0.566 0.000 1.902 671 A HA -0.159 4.161 4.320 0.000 0.000 0.217 671 A C 2.140 179.356 177.584 -0.613 0.000 1.181 671 A CA 1.906 53.554 52.037 -0.649 0.000 0.623 671 A CB -0.465 17.887 19.000 -1.080 0.000 0.818 671 A HN 0.519 nan 8.150 nan 0.000 0.443 672 K N -0.382 119.573 120.400 -0.741 0.000 2.032 672 K HA -0.160 4.160 4.320 0.000 0.000 0.209 672 K C 2.191 178.165 176.600 -1.043 0.000 1.048 672 K CA 1.287 57.014 56.287 -0.934 0.000 0.927 672 K CB -0.315 31.654 32.500 -0.884 0.000 0.712 672 K HN 0.409 nan 8.250 nan 0.000 0.441 673 A N 1.340 123.769 122.820 -0.653 0.000 1.933 673 A HA -0.152 4.168 4.320 0.000 0.000 0.218 673 A C 1.990 179.421 177.584 -0.254 0.000 1.175 673 A CA 1.201 53.006 52.037 -0.388 0.000 0.628 673 A CB -0.351 18.526 19.000 -0.204 0.000 0.814 673 A HN 0.195 nan 8.150 nan 0.000 0.444 674 R N -0.743 119.593 120.500 -0.273 0.000 2.081 674 R HA -0.076 4.264 4.340 0.000 0.000 0.235 674 R C 2.035 178.240 176.300 -0.159 0.000 1.131 674 R CA 1.324 57.316 56.100 -0.180 0.000 0.960 674 R CB -1.601 28.589 30.300 -0.184 0.000 0.856 674 R HN 0.555 nan 8.270 nan 0.000 0.436 675 L N 0.222 121.291 121.223 -0.256 0.000 1.994 675 L HA -0.112 4.228 4.340 0.000 0.000 0.208 675 L C 1.967 178.903 176.870 0.110 0.000 1.071 675 L CA 1.749 56.486 54.840 -0.171 0.000 0.745 675 L CB -0.620 41.267 42.059 -0.288 0.000 0.892 675 L HN -0.055 nan 8.230 nan 0.000 0.431 676 F N -0.020 119.933 119.950 0.004 0.000 2.126 676 F HA -0.175 4.352 4.527 -0.000 0.000 0.299 676 F C 2.592 178.477 175.800 0.142 0.000 1.096 676 F CA 1.513 59.595 58.000 0.137 0.000 1.255 676 F CB -1.959 37.069 39.000 0.047 0.000 0.997 676 F HN 0.102 nan 8.300 nan 0.000 0.479 677 T N 0.343 115.034 114.554 0.229 0.000 2.684 677 T HA -0.206 4.144 4.350 0.000 0.000 0.267 677 T C 2.297 177.053 174.700 0.092 0.000 1.036 677 T CA 1.576 63.751 62.100 0.125 0.000 1.148 677 T CB -0.702 68.192 68.868 0.044 0.000 0.863 677 T HN 0.277 nan 8.240 nan 0.000 0.436 678 A N 0.943 123.777 122.820 0.024 0.000 1.883 678 A HA -0.050 4.270 4.320 0.000 0.000 0.217 678 A C 1.995 179.564 177.584 -0.026 0.000 1.186 678 A CA 1.518 53.515 52.037 -0.068 0.000 0.624 678 A CB -1.056 17.817 19.000 -0.210 0.000 0.822 678 A HN 0.448 nan 8.150 nan 0.000 0.444 679 F N -0.227 119.796 119.950 0.123 0.000 2.134 679 F HA -0.110 4.417 4.527 0.000 0.000 0.299 679 F C 2.168 178.023 175.800 0.092 0.000 1.097 679 F CA 1.352 59.428 58.000 0.126 0.000 1.264 679 F CB -0.476 38.642 39.000 0.196 0.000 1.001 679 F HN 0.116 nan 8.300 nan 0.000 0.479 680 I N -0.136 120.603 120.570 0.282 0.000 2.202 680 I HA -0.292 3.878 4.170 0.000 0.000 0.242 680 I C 2.228 178.414 176.117 0.115 0.000 1.091 680 I CA 1.389 62.791 61.300 0.171 0.000 1.368 680 I CB -0.401 37.684 38.000 0.141 0.000 1.058 680 I HN 0.036 nan 8.210 nan 0.000 0.410 681 K N 0.730 121.186 120.400 0.094 0.000 2.209 681 K HA -0.079 4.241 4.320 0.000 0.000 0.204 681 K C 1.847 178.478 176.600 0.052 0.000 1.048 681 K CA 1.286 57.607 56.287 0.057 0.000 0.940 681 K CB -0.173 32.348 32.500 0.036 0.000 0.729 681 K HN 0.303 nan 8.250 nan 0.000 0.451 682 A N 0.597 123.457 122.820 0.066 0.000 2.238 682 A HA 0.185 4.505 4.320 0.000 0.000 0.208 682 A C 1.260 178.888 177.584 0.074 0.000 1.177 682 A CA 0.672 52.745 52.037 0.060 0.000 0.804 682 A CB -0.346 18.686 19.000 0.054 0.000 0.823 682 A HN 0.384 nan 8.150 nan 0.000 0.482 683 G N -0.912 107.936 108.800 0.080 0.000 2.176 683 G HA2 -0.236 3.724 3.960 0.000 0.000 0.252 683 G HA3 -0.236 3.724 3.960 0.000 0.000 0.252 683 G C 0.480 175.428 174.900 0.080 0.000 1.024 683 G CA 0.518 45.658 45.100 0.067 0.000 0.755 683 G HN 0.545 nan 8.290 nan 0.000 0.507 684 L N -0.257 121.044 121.223 0.130 0.000 2.640 684 L HA 0.499 4.839 4.340 0.000 0.000 0.230 684 L C 1.544 178.460 176.870 0.077 0.000 1.123 684 L CA 0.378 55.303 54.840 0.142 0.000 0.900 684 L CB -0.111 42.130 42.059 0.303 0.000 1.146 684 L HN 1.122 nan 8.230 nan 0.000 0.484 685 G N 0.587 109.430 108.800 0.072 0.000 2.655 685 G HA2 0.042 4.002 3.960 0.000 0.000 0.680 685 G HA3 0.042 4.002 3.960 0.000 0.000 0.680 685 G C -0.714 174.204 174.900 0.029 0.000 1.302 685 G CA -0.493 44.616 45.100 0.014 0.000 0.872 685 G HN 0.282 nan 8.290 nan 0.000 0.540 686 A N -0.009 122.797 122.820 -0.024 0.000 2.290 686 A HA 0.611 4.931 4.320 0.000 0.000 0.310 686 A C 0.246 177.767 177.584 -0.106 0.000 1.202 686 A CA -0.201 51.821 52.037 -0.024 0.000 0.837 686 A CB 0.665 19.645 19.000 -0.033 0.000 1.139 686 A HN 1.466 nan 8.150 nan 0.000 0.509 687 W N 3.442 124.532 121.300 -0.350 0.000 2.231 687 W HA 0.271 4.931 4.660 -0.000 0.000 0.341 687 W C -1.055 175.223 176.519 -0.402 0.000 1.298 687 W CA 0.609 57.666 57.345 -0.481 0.000 1.266 687 W CB 0.749 29.645 29.460 -0.940 0.000 1.172 687 W HN 0.416 nan 8.180 nan 0.000 0.568 688 V N 6.565 126.214 119.914 -0.441 0.000 2.350 688 V HA 0.139 4.259 4.120 0.000 0.000 0.276 688 V C -0.033 176.034 176.094 -0.046 0.000 1.028 688 V CA -0.474 61.693 62.300 -0.222 0.000 0.860 688 V CB 1.172 32.841 31.823 -0.256 0.000 0.990 688 V HN 0.376 nan 8.190 nan 0.000 0.453 689 E N 3.859 124.097 120.200 0.063 0.000 2.214 689 E HA 0.442 4.792 4.350 0.000 0.000 0.274 689 E C -0.622 176.029 176.600 0.085 0.000 0.977 689 E CA -1.053 55.439 56.400 0.154 0.000 0.827 689 E CB 1.605 31.403 29.700 0.164 0.000 1.130 689 E HN 0.396 nan 8.360 nan 0.000 0.394 690 K N 1.973 122.437 120.400 0.106 0.000 2.276 690 K HA 0.195 4.515 4.320 0.000 0.000 0.259 690 K C -2.224 174.411 176.600 0.059 0.000 1.001 690 K CA -1.637 54.694 56.287 0.074 0.000 0.927 690 K CB -0.446 32.112 32.500 0.096 0.000 0.969 690 K HN 0.310 nan 8.250 nan 0.000 0.490 691 P HA -0.038 nan 4.420 nan 0.000 0.265 691 P C 0.782 178.082 177.300 -0.000 0.000 1.187 691 P CA 0.251 63.359 63.100 0.013 0.000 0.766 691 P CB 0.265 31.969 31.700 0.007 0.000 0.820 692 T N -0.963 113.559 114.554 -0.054 0.000 2.822 692 T HA -0.232 4.118 4.350 0.000 0.000 0.270 692 T C 1.272 175.879 174.700 -0.154 0.000 1.064 692 T CA 1.408 63.398 62.100 -0.184 0.000 1.131 692 T CB -0.605 68.068 68.868 -0.325 0.000 0.858 692 T HN 0.287 nan 8.240 nan 0.000 0.483 693 E N 1.186 121.349 120.200 -0.063 0.000 2.160 693 E HA -0.113 4.237 4.350 0.000 0.000 0.195 693 E C 2.293 178.931 176.600 0.062 0.000 0.991 693 E CA 1.015 57.409 56.400 -0.010 0.000 0.810 693 E CB -0.433 29.269 29.700 0.003 0.000 0.742 693 E HN 0.685 nan 8.360 nan 0.000 0.466 694 Q N 0.011 119.860 119.800 0.082 0.000 2.181 694 Q HA -0.179 4.161 4.340 0.000 0.000 0.205 694 Q C 0.602 176.773 176.000 0.285 0.000 0.980 694 Q CA 1.361 57.254 55.803 0.150 0.000 0.862 694 Q CB 0.179 28.999 28.738 0.136 0.000 0.905 694 Q HN 0.185 nan 8.270 nan 0.000 0.429 695 D N -0.605 119.939 120.400 0.241 0.000 2.369 695 D HA 0.035 4.675 4.640 0.000 0.000 0.211 695 D C -0.368 176.003 176.300 0.117 0.000 1.077 695 D CA 0.238 54.435 54.000 0.327 0.000 0.842 695 D CB 0.429 41.392 40.800 0.272 0.000 0.947 695 D HN 0.206 nan 8.370 nan 0.000 0.509 696 Q N 0.911 120.777 119.800 0.110 0.000 2.681 696 Q HA 0.316 4.656 4.340 0.000 0.000 0.222 696 Q C -0.717 175.384 176.000 0.168 0.000 1.258 696 Q CA -0.281 55.550 55.803 0.046 0.000 1.014 696 Q CB -0.208 28.527 28.738 -0.005 0.000 1.384 696 Q HN 0.159 nan 8.270 nan 0.000 0.570 697 F N -2.548 117.457 119.950 0.092 0.000 2.668 697 F HA 0.714 5.241 4.527 0.000 0.000 0.309 697 F C -0.848 175.041 175.800 0.148 0.000 1.117 697 F CA -1.106 56.952 58.000 0.096 0.000 0.951 697 F CB 1.091 40.139 39.000 0.078 0.000 1.323 697 F HN -0.131 nan 8.300 nan 0.000 0.451 698 S N 1.379 117.288 115.700 0.349 0.000 2.689 698 S HA 0.644 5.114 4.470 0.000 0.000 0.306 698 S C -1.137 173.736 174.600 0.455 0.000 1.104 698 S CA -0.693 57.695 58.200 0.313 0.000 0.973 698 S CB 1.618 64.934 63.200 0.194 0.000 1.121 698 S HN 0.640 nan 8.310 nan 0.000 0.523 699 L N 2.608 124.003 121.223 0.286 0.000 2.462 699 L HA 0.272 4.612 4.340 0.000 0.000 0.272 699 L C 0.784 177.803 176.870 0.248 0.000 1.166 699 L CA 0.879 55.825 54.840 0.177 0.000 0.880 699 L CB -0.122 41.882 42.059 -0.093 0.000 1.142 699 L HN 0.721 nan 8.230 nan 0.000 0.473 700 T N 0.000 114.807 114.554 0.421 0.000 3.816 700 T HA 0.000 4.350 4.350 0.000 0.000 0.228 700 T CA 0.000 62.234 62.100 0.223 0.000 1.349 700 T CB 0.000 68.952 68.868 0.140 0.000 0.612 700 T HN 0.000 nan 8.240 nan 0.000 0.658