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 3b6w_1_B DATA FIRST_RESID 393 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXGTP IESAEDLSKQ DATA SEQUENCE TEIAYGTLDS GSTKEFFRRS KIAVFDKMWT YMRSAEPSVF VRTSAEGVAR DATA SEQUENCE VRKSKGKYAY LLESTMNEYI EQRKPcDTMK VGGNLDSKGY GIATPKGSSL DATA SEQUENCE GNAVNLAVLK LNEQGLLDKL KNKWWYDKGE c 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 393 K HA 0.000 nan 4.320 nan 0.000 0.191 393 K C 0.000 176.613 176.600 0.021 0.000 0.988 393 K CA 0.000 56.292 56.287 0.008 0.000 0.838 393 K CB 0.000 32.512 32.500 0.020 0.000 1.064 394 T N 2.323 116.891 114.554 0.023 0.000 2.799 394 T HA 0.180 4.462 4.350 -0.113 0.000 0.296 394 T C 0.260 174.966 174.700 0.010 0.000 0.947 394 T CA -0.090 62.035 62.100 0.042 0.000 1.141 394 T CB 1.223 70.109 68.868 0.030 0.000 0.891 394 T HN 0.034 nan 8.240 nan 0.000 0.533 395 V N 5.270 125.189 119.914 0.008 0.000 2.508 395 V HA 0.122 4.174 4.120 -0.113 0.000 0.281 395 V C 0.489 176.575 176.094 -0.014 0.000 1.041 395 V CA -0.540 61.691 62.300 -0.113 0.000 1.016 395 V CB 1.136 32.681 31.823 -0.463 0.000 0.984 395 V HN 0.637 nan 8.190 nan 0.000 0.478 396 V N 6.655 126.542 119.914 -0.045 0.000 2.389 396 V HA 0.199 4.252 4.120 -0.113 0.000 0.264 396 V C 0.140 176.218 176.094 -0.026 0.000 1.049 396 V CA -0.259 62.033 62.300 -0.014 0.000 0.932 396 V CB 1.257 33.065 31.823 -0.024 0.000 1.011 396 V HN 0.623 nan 8.190 nan 0.000 0.475 397 V N 4.397 124.322 119.914 0.018 0.000 2.383 397 V HA 0.330 4.382 4.120 -0.113 0.000 0.275 397 V C 0.526 176.596 176.094 -0.039 0.000 1.036 397 V CA -0.211 62.085 62.300 -0.007 0.000 0.889 397 V CB 1.629 33.482 31.823 0.049 0.000 0.985 397 V HN 0.883 nan 8.190 nan 0.000 0.459 398 T N 3.812 118.326 114.554 -0.067 0.000 2.882 398 T HA 0.590 4.872 4.350 -0.113 0.000 0.287 398 T C -0.162 174.471 174.700 -0.112 0.000 0.992 398 T CA 0.138 62.185 62.100 -0.087 0.000 1.076 398 T CB 1.277 70.098 68.868 -0.079 0.000 0.961 398 T HN 0.952 nan 8.240 nan 0.000 0.490 399 T N 3.328 117.793 114.554 -0.149 0.000 2.645 399 T HA 0.692 4.974 4.350 -0.113 0.000 0.300 399 T C -1.784 172.786 174.700 -0.217 0.000 1.210 399 T CA -0.659 61.335 62.100 -0.178 0.000 1.034 399 T CB 1.083 69.843 68.868 -0.180 0.000 1.537 399 T HN 0.679 nan 8.240 nan 0.000 0.492 400 I N 1.340 121.769 120.570 -0.235 0.000 2.722 400 I HA 0.508 4.610 4.170 -0.113 0.000 0.295 400 I C -1.214 174.794 176.117 -0.182 0.000 1.161 400 I CA -1.204 59.941 61.300 -0.259 0.000 1.032 400 I CB 1.744 39.464 38.000 -0.468 0.000 1.244 400 I HN 0.578 nan 8.210 nan 0.000 0.421 401 L N 6.188 127.331 121.223 -0.134 0.000 2.515 401 L HA 0.275 4.547 4.340 -0.113 0.000 0.281 401 L C -0.600 176.256 176.870 -0.023 0.000 1.131 401 L CA 0.434 55.233 54.840 -0.069 0.000 0.905 401 L CB -0.108 41.928 42.059 -0.039 0.000 1.246 401 L HN 0.478 nan 8.230 nan 0.000 0.463 402 E N 2.042 122.247 120.200 0.008 0.000 2.287 402 E HA 0.292 4.574 4.350 -0.113 0.000 0.274 402 E C -1.160 175.482 176.600 0.071 0.000 0.896 402 E CA -0.350 56.104 56.400 0.090 0.000 0.788 402 E CB 1.581 31.371 29.700 0.150 0.000 1.244 402 E HN 0.362 nan 8.360 nan 0.000 0.408 403 S N 5.395 121.087 115.700 -0.014 0.000 2.565 403 S HA 0.316 4.718 4.470 -0.113 0.000 0.276 403 S C -1.942 172.272 174.600 -0.642 0.000 1.326 403 S CA -0.944 57.084 58.200 -0.286 0.000 1.045 403 S CB 0.988 64.088 63.200 -0.167 0.000 0.918 403 S HN 0.476 nan 8.310 nan 0.000 0.505 404 P HA 0.215 nan 4.420 nan 0.000 0.254 404 P C -0.222 176.568 177.300 -0.849 0.000 1.620 404 P CA -0.070 62.379 63.100 -1.084 0.000 1.050 404 P CB -0.102 30.778 31.700 -1.367 0.000 1.539 405 Y N -0.097 119.965 120.300 -0.396 0.000 2.176 405 Y HA 0.046 4.525 4.550 -0.117 0.000 0.291 405 Y C 1.384 177.125 175.900 -0.265 0.000 1.122 405 Y CA 0.982 58.958 58.100 -0.208 0.000 1.128 405 Y CB 0.007 38.429 38.460 -0.063 0.000 1.005 405 Y HN -0.248 nan 8.280 nan 0.000 0.509 406 V N 1.202 121.081 119.914 -0.059 0.000 2.668 406 V HA 0.385 4.437 4.120 -0.113 0.000 0.304 406 V C -0.683 175.361 176.094 -0.083 0.000 1.071 406 V CA -0.919 61.314 62.300 -0.112 0.000 0.894 406 V CB 1.850 33.599 31.823 -0.124 0.000 1.008 406 V HN 0.094 nan 8.190 nan 0.000 0.425 407 M N 4.642 124.211 119.600 -0.052 0.000 2.484 407 M HA 0.607 5.019 4.480 -0.113 0.000 0.289 407 M C -0.962 175.384 176.300 0.076 0.000 1.206 407 M CA -0.753 54.547 55.300 -0.002 0.000 0.892 407 M CB 2.477 35.061 32.600 -0.028 0.000 1.712 407 M HN 0.369 nan 8.290 nan 0.000 0.462 408 M N 2.397 122.020 119.600 0.038 0.000 2.217 408 M HA 0.239 4.651 4.480 -0.113 0.000 0.352 408 M C -0.027 176.298 176.300 0.041 0.000 1.376 408 M CA 0.369 55.638 55.300 -0.052 0.000 1.107 408 M CB -0.363 32.048 32.600 -0.316 0.000 1.723 408 M HN 0.539 nan 8.290 nan 0.000 0.461 409 K N 2.213 122.648 120.400 0.059 0.000 2.397 409 K HA 0.030 4.282 4.320 -0.113 0.000 0.265 409 K C 1.462 178.159 176.600 0.160 0.000 0.982 409 K CA 0.459 56.811 56.287 0.107 0.000 0.931 409 K CB 0.351 32.898 32.500 0.079 0.000 0.943 409 K HN 0.707 nan 8.250 nan 0.000 0.501 410 K N 1.206 121.677 120.400 0.119 0.000 2.063 410 K HA -0.219 4.033 4.320 -0.113 0.000 0.208 410 K C 1.846 178.477 176.600 0.052 0.000 1.048 410 K CA 2.440 58.784 56.287 0.095 0.000 0.928 410 K CB -1.763 30.776 32.500 0.065 0.000 0.713 410 K HN 0.813 nan 8.250 nan 0.000 0.442 411 N N 1.590 120.310 118.700 0.034 0.000 2.370 411 N HA 0.072 4.744 4.740 -0.113 0.000 0.198 411 N C 1.496 176.961 175.510 -0.076 0.000 1.156 411 N CA 0.921 53.956 53.050 -0.025 0.000 0.839 411 N CB -0.915 37.563 38.487 -0.014 0.000 0.989 411 N HN 0.963 nan 8.380 nan 0.000 0.468 412 H N -1.058 117.987 119.070 -0.041 0.000 2.390 412 H HA -0.110 4.379 4.556 -0.112 0.000 0.298 412 H C 1.491 176.773 175.328 -0.076 0.000 1.106 412 H CA 1.847 57.846 56.048 -0.082 0.000 1.297 412 H CB -0.123 29.571 29.762 -0.113 0.000 1.375 412 H HN 0.545 nan 8.280 nan 0.000 0.509 413 E N -0.188 119.754 120.200 -0.429 0.000 2.209 413 E HA -0.142 4.140 4.350 -0.113 0.000 0.196 413 E C 1.653 178.191 176.600 -0.103 0.000 0.993 413 E CA 1.335 57.602 56.400 -0.221 0.000 0.819 413 E CB -0.125 29.427 29.700 -0.246 0.000 0.745 413 E HN 0.468 nan 8.360 nan 0.000 0.477 414 M N -0.304 119.240 119.600 -0.093 0.000 2.561 414 M HA 0.168 4.580 4.480 -0.113 0.000 0.238 414 M C -0.407 175.870 176.300 -0.039 0.000 1.131 414 M CA 0.491 55.758 55.300 -0.055 0.000 1.046 414 M CB 0.436 33.007 32.600 -0.048 0.000 1.532 414 M HN -0.093 nan 8.290 nan 0.000 0.497 415 L N -0.549 120.651 121.223 -0.039 0.000 2.322 415 L HA 0.751 5.023 4.340 -0.113 0.000 0.269 415 L C 0.202 177.043 176.870 -0.048 0.000 1.012 415 L CA -0.739 54.077 54.840 -0.040 0.000 0.815 415 L CB 1.634 43.666 42.059 -0.044 0.000 1.295 415 L HN -0.005 nan 8.230 nan 0.000 0.438 416 E N 0.423 120.593 120.200 -0.049 0.000 2.277 416 E HA 0.681 4.963 4.350 -0.113 0.000 0.266 416 E C 0.301 176.871 176.600 -0.050 0.000 0.901 416 E CA -0.312 56.062 56.400 -0.044 0.000 0.782 416 E CB 1.561 31.246 29.700 -0.026 0.000 1.228 416 E HN 1.048 nan 8.360 nan 0.000 0.424 417 G N 1.404 110.185 108.800 -0.031 0.000 2.596 417 G HA2 -0.365 3.527 3.960 -0.113 0.000 0.295 417 G HA3 -0.365 3.527 3.960 -0.113 0.000 0.295 417 G C 0.963 175.878 174.900 0.025 0.000 1.240 417 G CA 0.704 45.806 45.100 0.003 0.000 0.985 417 G HN 0.876 nan 8.290 nan 0.000 0.555 418 N N 1.514 120.237 118.700 0.037 0.000 2.364 418 N HA -0.023 4.650 4.740 -0.113 0.000 0.183 418 N C 1.882 177.444 175.510 0.087 0.000 1.022 418 N CA 1.384 54.510 53.050 0.126 0.000 0.883 418 N CB -0.196 38.300 38.487 0.014 0.000 0.965 418 N HN 0.595 nan 8.380 nan 0.000 0.438 419 E N 0.623 120.817 120.200 -0.010 0.000 2.418 419 E HA -0.045 4.237 4.350 -0.113 0.000 0.197 419 E C 1.462 178.005 176.600 -0.096 0.000 1.026 419 E CA 0.219 56.605 56.400 -0.023 0.000 0.862 419 E CB -0.016 29.672 29.700 -0.020 0.000 0.799 419 E HN 0.432 nan 8.360 nan 0.000 0.518 420 R N -0.310 120.015 120.500 -0.291 0.000 2.235 420 R HA -0.029 4.243 4.340 -0.113 0.000 0.213 420 R C 0.136 176.125 176.300 -0.519 0.000 1.059 420 R CA 0.614 56.422 56.100 -0.486 0.000 0.997 420 R CB 0.123 29.915 30.300 -0.846 0.000 0.884 420 R HN 0.086 nan 8.270 nan 0.000 0.462 421 Y N 0.423 120.735 120.300 0.020 0.000 2.509 421 Y HA 0.315 4.798 4.550 -0.112 0.000 0.341 421 Y C 0.119 176.025 175.900 0.010 0.000 1.038 421 Y CA -1.525 56.572 58.100 -0.005 0.000 1.089 421 Y CB 1.365 39.814 38.460 -0.018 0.000 1.241 421 Y HN -0.006 nan 8.280 nan 0.000 0.468 422 E N 0.289 120.570 120.200 0.135 0.000 2.433 422 E HA 0.850 5.132 4.350 -0.113 0.000 0.278 422 E C -0.725 175.705 176.600 -0.284 0.000 0.976 422 E CA -1.277 55.150 56.400 0.044 0.000 0.793 422 E CB 2.697 32.517 29.700 0.200 0.000 1.311 422 E HN 0.906 nan 8.360 nan 0.000 0.460 423 G N -0.077 108.267 108.800 -0.760 0.000 2.351 423 G HA2 -0.128 3.764 3.960 -0.113 0.000 0.353 423 G HA3 -0.128 3.764 3.960 -0.113 0.000 0.353 423 G C -0.597 173.523 174.900 -1.300 0.000 1.358 423 G CA -0.316 43.850 45.100 -1.557 0.000 0.995 423 G HN 0.624 nan 8.290 nan 0.000 0.611 424 Y N -0.066 119.353 120.300 -1.469 0.000 2.114 424 Y HA -0.162 4.321 4.550 -0.112 0.000 0.282 424 Y C 2.983 178.769 175.900 -0.189 0.000 1.165 424 Y CA 3.180 60.940 58.100 -0.567 0.000 1.148 424 Y CB -0.407 37.960 38.460 -0.155 0.000 0.972 424 Y HN 0.560 nan 8.280 nan 0.000 0.504 425 C N -0.993 118.362 119.300 0.092 0.000 2.448 425 C HA -0.058 4.334 4.460 -0.113 0.000 0.280 425 C C 2.737 177.664 174.990 -0.106 0.000 1.398 425 C CA 0.748 59.784 59.018 0.030 0.000 1.774 425 C CB -1.141 26.666 27.740 0.112 0.000 1.888 425 C HN 0.511 nan 8.230 nan 0.000 0.519 426 V N 1.203 121.046 119.914 -0.117 0.000 2.307 426 V HA -0.176 3.876 4.120 -0.113 0.000 0.245 426 V C 2.100 178.178 176.094 -0.027 0.000 1.045 426 V CA 2.141 64.416 62.300 -0.042 0.000 1.024 426 V CB -0.648 31.175 31.823 -0.000 0.000 0.651 426 V HN 0.430 nan 8.190 nan 0.000 0.449 427 D N -0.033 120.336 120.400 -0.051 0.000 2.117 427 D HA -0.135 4.437 4.640 -0.113 0.000 0.197 427 D C 1.951 178.171 176.300 -0.134 0.000 0.987 427 D CA 1.003 54.991 54.000 -0.020 0.000 0.829 427 D CB -0.327 40.519 40.800 0.077 0.000 0.961 427 D HN 0.299 nan 8.370 nan 0.000 0.460 428 L N 1.119 122.188 121.223 -0.257 0.000 2.012 428 L HA -0.110 4.162 4.340 -0.113 0.000 0.210 428 L C 2.163 178.881 176.870 -0.255 0.000 1.073 428 L CA 1.871 56.526 54.840 -0.309 0.000 0.748 428 L CB -1.034 40.770 42.059 -0.425 0.000 0.891 428 L HN -0.004 nan 8.230 nan 0.000 0.431 429 A N -0.440 122.232 122.820 -0.247 0.000 1.892 429 A HA -0.243 4.010 4.320 -0.113 0.000 0.218 429 A C 2.470 179.772 177.584 -0.469 0.000 1.188 429 A CA 2.449 54.271 52.037 -0.358 0.000 0.631 429 A CB -1.358 17.443 19.000 -0.332 0.000 0.822 429 A HN 0.611 nan 8.150 nan 0.000 0.447 430 A N -0.719 121.965 122.820 -0.227 0.000 1.908 430 A HA -0.181 4.071 4.320 -0.113 0.000 0.218 430 A C 1.979 179.481 177.584 -0.137 0.000 1.181 430 A CA 1.781 53.771 52.037 -0.079 0.000 0.627 430 A CB -0.425 18.617 19.000 0.070 0.000 0.818 430 A HN 0.541 nan 8.150 nan 0.000 0.445 431 E N -0.233 119.881 120.200 -0.144 0.000 2.072 431 E HA -0.085 4.197 4.350 -0.113 0.000 0.190 431 E C 2.045 178.554 176.600 -0.152 0.000 0.982 431 E CA 0.895 57.223 56.400 -0.120 0.000 0.803 431 E CB -0.355 29.280 29.700 -0.108 0.000 0.755 431 E HN 0.730 nan 8.360 nan 0.000 0.453 432 I N 1.439 121.884 120.570 -0.208 0.000 2.127 432 I HA -0.282 3.820 4.170 -0.113 0.000 0.241 432 I C 2.603 178.477 176.117 -0.405 0.000 1.075 432 I CA 1.186 62.366 61.300 -0.201 0.000 1.334 432 I CB -0.435 37.485 38.000 -0.133 0.000 1.040 432 I HN 0.001 nan 8.210 nan 0.000 0.405 433 A N 0.832 123.241 122.820 -0.685 0.000 1.892 433 A HA -0.305 3.947 4.320 -0.113 0.000 0.218 433 A C 2.406 179.622 177.584 -0.613 0.000 1.188 433 A CA 2.295 53.630 52.037 -1.169 0.000 0.631 433 A CB -0.648 17.924 19.000 -0.714 0.000 0.822 433 A HN 0.414 nan 8.150 nan 0.000 0.447 434 K N -1.304 118.924 120.400 -0.286 0.000 2.002 434 K HA -0.248 4.004 4.320 -0.113 0.000 0.209 434 K C 2.162 178.698 176.600 -0.107 0.000 1.048 434 K CA 1.587 57.791 56.287 -0.139 0.000 0.930 434 K CB -0.482 31.980 32.500 -0.062 0.000 0.714 434 K HN 0.709 nan 8.250 nan 0.000 0.438 435 H N 0.197 119.167 119.070 -0.167 0.000 2.319 435 H HA -0.151 4.339 4.556 -0.110 0.000 0.299 435 H C 1.700 176.964 175.328 -0.108 0.000 1.092 435 H CA 2.096 58.076 56.048 -0.112 0.000 1.302 435 H CB -0.147 29.560 29.762 -0.092 0.000 1.373 435 H HN 0.384 nan 8.280 nan 0.000 0.497 436 C N 0.234 119.466 119.300 -0.113 0.000 2.539 436 C HA 0.208 4.600 4.460 -0.113 0.000 0.268 436 C C 1.569 176.509 174.990 -0.085 0.000 1.395 436 C CA 0.709 59.682 59.018 -0.075 0.000 1.757 436 C CB -0.734 27.056 27.740 0.083 0.000 1.851 436 C HN 0.872 nan 8.230 nan 0.000 0.545 437 G N 1.565 110.256 108.800 -0.182 0.000 2.272 437 G HA2 -0.231 3.661 3.960 -0.113 0.000 0.280 437 G HA3 -0.231 3.661 3.960 -0.113 0.000 0.280 437 G C -0.295 174.626 174.900 0.036 0.000 1.067 437 G CA 0.448 45.499 45.100 -0.081 0.000 0.902 437 G HN 0.717 nan 8.290 nan 0.000 0.500 438 F N -1.401 118.581 119.950 0.052 0.000 2.561 438 F HA 0.920 5.378 4.527 -0.116 0.000 0.321 438 F C -0.135 175.754 175.800 0.149 0.000 1.065 438 F CA -2.703 55.343 58.000 0.076 0.000 0.934 438 F CB 1.203 40.240 39.000 0.061 0.000 1.215 438 F HN -0.101 nan 8.300 nan 0.000 0.471 439 K N 2.222 122.876 120.400 0.424 0.000 2.144 439 K HA 0.384 4.636 4.320 -0.113 0.000 0.270 439 K C -1.118 175.760 176.600 0.462 0.000 1.005 439 K CA -0.400 56.082 56.287 0.325 0.000 0.932 439 K CB 1.285 33.863 32.500 0.131 0.000 1.021 439 K HN 0.926 nan 8.250 nan 0.000 0.462 440 Y N -3.325 117.101 120.300 0.210 0.000 2.597 440 Y HA 0.665 5.148 4.550 -0.110 0.000 0.340 440 Y C -0.775 175.182 175.900 0.096 0.000 1.097 440 Y CA -1.351 56.853 58.100 0.172 0.000 1.037 440 Y CB 0.795 39.432 38.460 0.295 0.000 1.305 440 Y HN 0.374 nan 8.280 nan 0.000 0.463 441 K N 3.165 123.636 120.400 0.118 0.000 2.535 441 K HA 0.656 4.908 4.320 -0.113 0.000 0.253 441 K C -1.283 175.390 176.600 0.123 0.000 0.953 441 K CA -0.706 55.607 56.287 0.043 0.000 0.863 441 K CB 0.638 33.152 32.500 0.023 0.000 1.111 441 K HN 0.863 nan 8.250 nan 0.000 0.431 442 L N 2.629 123.938 121.223 0.144 0.000 2.455 442 L HA 0.405 4.677 4.340 -0.113 0.000 0.272 442 L C 0.977 177.845 176.870 -0.003 0.000 1.174 442 L CA -0.203 54.678 54.840 0.067 0.000 0.869 442 L CB 0.996 43.067 42.059 0.020 0.000 1.130 442 L HN 0.914 nan 8.230 nan 0.000 0.474 443 T N 0.569 115.077 114.554 -0.076 0.000 2.893 443 T HA 0.580 4.862 4.350 -0.113 0.000 0.293 443 T C -0.470 174.140 174.700 -0.151 0.000 1.027 443 T CA -0.889 61.168 62.100 -0.071 0.000 0.988 443 T CB 1.901 70.752 68.868 -0.027 0.000 1.043 443 T HN 0.165 nan 8.240 nan 0.000 0.461 444 I N 3.186 123.675 120.570 -0.134 0.000 2.325 444 I HA 0.241 4.343 4.170 -0.113 0.000 0.291 444 I C 1.060 177.121 176.117 -0.094 0.000 1.019 444 I CA -1.189 60.022 61.300 -0.149 0.000 1.302 444 I CB 1.110 39.040 38.000 -0.117 0.000 1.401 444 I HN 0.727 nan 8.210 nan 0.000 0.485 445 V N 7.915 127.762 119.914 -0.111 0.000 2.678 445 V HA -0.041 4.011 4.120 -0.113 0.000 0.304 445 V C 1.669 177.730 176.094 -0.055 0.000 1.086 445 V CA 1.071 63.321 62.300 -0.084 0.000 1.246 445 V CB 0.764 32.520 31.823 -0.113 0.000 0.861 445 V HN 1.045 nan 8.190 nan 0.000 0.491 446 G N 5.182 113.964 108.800 -0.031 0.000 2.469 446 G HA2 -0.275 3.617 3.960 -0.113 0.000 0.219 446 G HA3 -0.275 3.617 3.960 -0.113 0.000 0.219 446 G C 0.883 175.774 174.900 -0.014 0.000 1.150 446 G CA 1.019 46.108 45.100 -0.017 0.000 0.763 446 G HN 1.057 nan 8.290 nan 0.000 0.561 447 D N -1.066 119.328 120.400 -0.011 0.000 2.349 447 D HA 0.254 4.826 4.640 -0.113 0.000 0.214 447 D C 1.635 177.930 176.300 -0.008 0.000 1.063 447 D CA 0.475 54.474 54.000 -0.001 0.000 0.847 447 D CB -0.557 40.251 40.800 0.014 0.000 0.933 447 D HN 0.538 nan 8.370 nan 0.000 0.513 448 G N 0.258 109.037 108.800 -0.036 0.000 2.179 448 G HA2 -0.332 3.560 3.960 -0.113 0.000 0.257 448 G HA3 -0.332 3.560 3.960 -0.113 0.000 0.257 448 G C 0.050 174.909 174.900 -0.068 0.000 1.010 448 G CA 0.520 45.585 45.100 -0.058 0.000 0.736 448 G HN 0.502 nan 8.290 nan 0.000 0.513 449 K N -1.695 118.669 120.400 -0.059 0.000 2.221 449 K HA 0.626 4.878 4.320 -0.113 0.000 0.243 449 K C 0.702 177.254 176.600 -0.080 0.000 0.968 449 K CA -1.091 55.192 56.287 -0.006 0.000 0.846 449 K CB 1.159 33.704 32.500 0.075 0.000 1.141 449 K HN -0.001 nan 8.250 nan 0.000 0.434 450 Y N 0.556 120.890 120.300 0.056 0.000 2.130 450 Y HA 0.060 4.544 4.550 -0.109 0.000 0.287 450 Y C 1.143 177.104 175.900 0.101 0.000 1.124 450 Y CA 1.279 59.413 58.100 0.056 0.000 1.118 450 Y CB 0.403 38.896 38.460 0.054 0.000 0.994 450 Y HN 0.760 nan 8.280 nan 0.000 0.497 451 G N -0.851 108.137 108.800 0.313 0.000 2.177 451 G HA2 0.481 4.373 3.960 -0.113 0.000 0.202 451 G HA3 0.481 4.373 3.960 -0.113 0.000 0.202 451 G C -1.755 173.399 174.900 0.423 0.000 1.581 451 G CA -0.464 44.847 45.100 0.352 0.000 0.983 451 G HN 0.442 nan 8.290 nan 0.000 0.689 452 A N 2.522 125.531 122.820 0.315 0.000 2.556 452 A HA 0.951 5.203 4.320 -0.113 0.000 0.294 452 A C -0.242 177.164 177.584 -0.296 0.000 1.091 452 A CA -0.829 51.236 52.037 0.047 0.000 0.704 452 A CB 1.916 20.916 19.000 0.001 0.000 1.300 452 A HN 1.042 nan 8.150 nan 0.000 0.406 453 R N 1.502 121.516 120.500 -0.811 0.000 2.338 453 R HA 0.219 4.492 4.340 -0.113 0.000 0.317 453 R C -1.127 174.894 176.300 -0.464 0.000 0.968 453 R CA -0.482 55.009 56.100 -1.015 0.000 0.849 453 R CB 0.876 30.175 30.300 -1.668 0.000 1.128 453 R HN 0.876 nan 8.270 nan 0.000 0.448 454 D N 3.693 123.916 120.400 -0.295 0.000 2.401 454 D HA -0.012 4.560 4.640 -0.113 0.000 0.254 454 D C 0.823 177.027 176.300 -0.160 0.000 1.192 454 D CA 0.285 54.185 54.000 -0.166 0.000 0.885 454 D CB 1.467 42.209 40.800 -0.097 0.000 1.147 454 D HN 0.683 nan 8.370 nan 0.000 0.478 455 A N 3.958 126.704 122.820 -0.124 0.000 1.908 455 A HA -0.225 4.027 4.320 -0.113 0.000 0.218 455 A C 1.983 179.526 177.584 -0.068 0.000 1.181 455 A CA 2.557 54.536 52.037 -0.097 0.000 0.627 455 A CB -0.882 18.079 19.000 -0.064 0.000 0.818 455 A HN 0.763 nan 8.150 nan 0.000 0.445 456 D N -1.066 119.303 120.400 -0.053 0.000 2.084 456 D HA -0.095 4.477 4.640 -0.113 0.000 0.199 456 D C 2.177 178.456 176.300 -0.034 0.000 0.981 456 D CA 2.522 56.501 54.000 -0.035 0.000 0.841 456 D CB -1.391 39.394 40.800 -0.025 0.000 0.997 456 D HN 0.662 nan 8.370 nan 0.000 0.454 457 T N -3.700 110.831 114.554 -0.038 0.000 2.995 457 T HA 0.258 4.541 4.350 -0.113 0.000 0.269 457 T C 2.022 176.706 174.700 -0.026 0.000 1.091 457 T CA 2.916 65.002 62.100 -0.024 0.000 1.128 457 T CB -0.234 68.625 68.868 -0.014 0.000 0.891 457 T HN 1.462 nan 8.240 nan 0.000 0.492 458 K N 0.070 120.428 120.400 -0.069 0.000 3.446 458 K HA -0.139 4.113 4.320 -0.113 0.000 0.312 458 K C 0.260 176.798 176.600 -0.103 0.000 1.329 458 K CA 1.388 57.616 56.287 -0.098 0.000 0.935 458 K CB -2.889 29.591 32.500 -0.033 0.000 1.281 458 K HN 0.764 nan 8.250 nan 0.000 0.457 459 I N 0.062 120.595 120.570 -0.062 0.000 2.342 459 I HA 0.460 4.562 4.170 -0.113 0.000 0.291 459 I C 0.728 176.853 176.117 0.013 0.000 1.010 459 I CA -0.909 60.431 61.300 0.067 0.000 1.308 459 I CB 0.992 39.055 38.000 0.104 0.000 1.400 459 I HN 0.348 nan 8.210 nan 0.000 0.488 460 W N 6.582 127.963 121.300 0.134 0.000 2.287 460 W HA 0.193 4.783 4.660 -0.116 0.000 0.313 460 W C 0.567 177.168 176.519 0.137 0.000 1.267 460 W CA -0.162 57.242 57.345 0.099 0.000 1.201 460 W CB 0.540 30.024 29.460 0.039 0.000 1.196 460 W HN 0.530 nan 8.180 nan 0.000 0.536 461 N N 1.714 120.609 118.700 0.325 0.000 2.681 461 N HA 0.752 5.424 4.740 -0.113 0.000 0.311 461 N C 0.726 176.369 175.510 0.222 0.000 1.303 461 N CA 0.142 53.326 53.050 0.224 0.000 0.926 461 N CB -0.331 38.232 38.487 0.128 0.000 1.136 461 N HN 0.670 nan 8.380 nan 0.000 0.592 462 G N -0.680 108.200 108.800 0.134 0.000 2.598 462 G HA2 -0.327 3.565 3.960 -0.113 0.000 0.269 462 G HA3 -0.327 3.565 3.960 -0.113 0.000 0.269 462 G C 0.767 175.700 174.900 0.055 0.000 1.289 462 G CA 0.725 45.874 45.100 0.083 0.000 0.926 462 G HN 0.683 nan 8.290 nan 0.000 0.567 463 M N -0.697 118.904 119.600 0.002 0.000 2.108 463 M HA -0.128 4.284 4.480 -0.113 0.000 0.261 463 M C 2.814 179.093 176.300 -0.036 0.000 1.066 463 M CA 2.127 57.406 55.300 -0.034 0.000 1.107 463 M CB -0.654 31.903 32.600 -0.072 0.000 1.356 463 M HN 0.386 nan 8.290 nan 0.000 0.406 464 V N 0.436 120.342 119.914 -0.013 0.000 2.287 464 V HA -0.234 3.818 4.120 -0.113 0.000 0.248 464 V C 2.622 178.646 176.094 -0.117 0.000 1.053 464 V CA 2.277 64.493 62.300 -0.141 0.000 1.027 464 V CB -1.799 29.907 31.823 -0.194 0.000 0.646 464 V HN 0.644 nan 8.190 nan 0.000 0.447 465 G N -0.558 108.299 108.800 0.094 0.000 2.469 465 G HA2 -0.267 3.625 3.960 -0.113 0.000 0.219 465 G HA3 -0.267 3.625 3.960 -0.113 0.000 0.219 465 G C 1.450 176.458 174.900 0.179 0.000 1.150 465 G CA 0.992 46.221 45.100 0.213 0.000 0.763 465 G HN 0.589 nan 8.290 nan 0.000 0.561 466 E N -0.012 120.243 120.200 0.092 0.000 2.110 466 E HA -0.056 4.226 4.350 -0.113 0.000 0.193 466 E C 2.591 179.188 176.600 -0.004 0.000 0.988 466 E CA 0.504 56.941 56.400 0.061 0.000 0.804 466 E CB -0.158 29.549 29.700 0.010 0.000 0.745 466 E HN 0.427 nan 8.360 nan 0.000 0.458 467 L N 0.374 121.545 121.223 -0.086 0.000 2.044 467 L HA -0.145 4.127 4.340 -0.113 0.000 0.205 467 L C 2.517 179.275 176.870 -0.187 0.000 1.075 467 L CA 0.649 55.400 54.840 -0.148 0.000 0.747 467 L CB -0.339 41.589 42.059 -0.218 0.000 0.903 467 L HN 0.016 nan 8.230 nan 0.000 0.435 468 V N -1.061 118.687 119.914 -0.277 0.000 2.407 468 V HA -0.298 3.754 4.120 -0.113 0.000 0.248 468 V C 1.884 177.684 176.094 -0.490 0.000 1.055 468 V CA 1.736 63.777 62.300 -0.432 0.000 1.049 468 V CB -0.624 30.856 31.823 -0.572 0.000 0.662 468 V HN 0.374 nan 8.190 nan 0.000 0.455 469 Y N 0.145 120.425 120.300 -0.034 0.000 2.466 469 Y HA 0.416 4.899 4.550 -0.112 0.000 0.272 469 Y C 1.897 177.779 175.900 -0.030 0.000 1.169 469 Y CA 0.260 58.349 58.100 -0.018 0.000 1.285 469 Y CB -0.271 38.190 38.460 0.000 0.000 1.078 469 Y HN 0.310 nan 8.280 nan 0.000 0.523 470 G N 0.263 109.080 108.800 0.029 0.000 2.147 470 G HA2 -0.293 3.599 3.960 -0.113 0.000 0.244 470 G HA3 -0.293 3.599 3.960 -0.113 0.000 0.244 470 G C 1.227 176.137 174.900 0.016 0.000 1.005 470 G CA 0.440 45.541 45.100 0.001 0.000 0.713 470 G HN 0.267 nan 8.290 nan 0.000 0.515 471 K N -0.441 119.981 120.400 0.036 0.000 2.296 471 K HA 0.446 4.698 4.320 -0.113 0.000 0.200 471 K C 1.209 177.804 176.600 -0.008 0.000 1.048 471 K CA 1.268 57.568 56.287 0.022 0.000 0.966 471 K CB 0.304 32.827 32.500 0.038 0.000 0.754 471 K HN 1.125 nan 8.250 nan 0.000 0.466 472 A N 0.769 123.573 122.820 -0.028 0.000 2.515 472 A HA 0.410 4.662 4.320 -0.113 0.000 0.296 472 A C -0.463 177.077 177.584 -0.075 0.000 1.094 472 A CA -0.672 51.336 52.037 -0.049 0.000 0.718 472 A CB 1.242 20.209 19.000 -0.055 0.000 1.307 472 A HN -0.085 nan 8.150 nan 0.000 0.408 473 D N -0.046 120.299 120.400 -0.092 0.000 2.333 473 D HA 0.203 4.775 4.640 -0.113 0.000 0.208 473 D C 0.025 176.239 176.300 -0.143 0.000 0.984 473 D CA 1.254 55.180 54.000 -0.123 0.000 0.873 473 D CB 0.650 41.360 40.800 -0.150 0.000 0.935 473 D HN 0.463 nan 8.370 nan 0.000 0.521 474 I N -0.332 120.160 120.570 -0.131 0.000 2.771 474 I HA 0.368 4.470 4.170 -0.113 0.000 0.291 474 I C -2.060 173.994 176.117 -0.106 0.000 1.527 474 I CA -0.708 60.514 61.300 -0.130 0.000 1.024 474 I CB 1.867 39.780 38.000 -0.145 0.000 1.388 474 I HN -0.203 nan 8.210 nan 0.000 0.447 475 A N 7.943 130.701 122.820 -0.103 0.000 2.303 475 A HA 0.824 5.076 4.320 -0.113 0.000 0.320 475 A C -1.005 176.551 177.584 -0.047 0.000 1.192 475 A CA -0.419 51.570 52.037 -0.080 0.000 0.821 475 A CB 0.702 19.650 19.000 -0.086 0.000 1.188 475 A HN 0.556 nan 8.150 nan 0.000 0.492 476 I N 2.471 123.006 120.570 -0.059 0.000 2.495 476 I HA 0.597 4.699 4.170 -0.113 0.000 0.277 476 I C 0.168 176.251 176.117 -0.057 0.000 1.045 476 I CA 0.051 61.310 61.300 -0.068 0.000 1.135 476 I CB 1.220 39.149 38.000 -0.118 0.000 1.241 476 I HN 0.795 nan 8.210 nan 0.000 0.469 477 A N 7.545 130.373 122.820 0.014 0.000 2.586 477 A HA 0.724 4.976 4.320 -0.113 0.000 0.290 477 A C -2.844 174.737 177.584 -0.006 0.000 1.086 477 A CA -0.979 51.044 52.037 -0.023 0.000 0.665 477 A CB 1.496 20.448 19.000 -0.080 0.000 1.279 477 A HN 0.343 nan 8.150 nan 0.000 0.423 478 P HA 0.297 nan 4.420 nan 0.000 0.230 478 P C -0.906 175.929 177.300 -0.774 0.000 1.791 478 P CA 0.190 62.562 63.100 -1.214 0.000 1.020 478 P CB -0.290 30.245 31.700 -1.941 0.000 1.977 479 L N 2.526 123.628 121.223 -0.200 0.000 2.262 479 L HA 0.371 4.643 4.340 -0.113 0.000 0.288 479 L C 0.005 177.002 176.870 0.212 0.000 1.035 479 L CA -0.017 54.906 54.840 0.139 0.000 0.820 479 L CB 1.023 43.241 42.059 0.265 0.000 1.204 479 L HN -0.036 nan 8.230 nan 0.000 0.424 480 T N 6.275 120.926 114.554 0.162 0.000 2.870 480 T HA 0.344 4.626 4.350 -0.113 0.000 0.300 480 T C 0.560 175.174 174.700 -0.142 0.000 0.989 480 T CA 0.037 62.187 62.100 0.085 0.000 1.139 480 T CB 0.095 68.977 68.868 0.023 0.000 0.920 480 T HN 0.414 nan 8.240 nan 0.000 0.537 481 I N 4.510 124.829 120.570 -0.419 0.000 2.494 481 I HA 0.178 4.280 4.170 -0.113 0.000 0.289 481 I C 1.146 177.001 176.117 -0.437 0.000 1.106 481 I CA -0.035 60.736 61.300 -0.882 0.000 1.369 481 I CB -0.081 37.429 38.000 -0.817 0.000 1.410 481 I HN 0.693 nan 8.210 nan 0.000 0.523 482 T N 2.830 117.196 114.554 -0.313 0.000 2.916 482 T HA 0.330 4.612 4.350 -0.113 0.000 0.292 482 T C 0.568 175.253 174.700 -0.025 0.000 1.055 482 T CA -0.902 61.139 62.100 -0.098 0.000 1.009 482 T CB 1.933 70.808 68.868 0.011 0.000 1.118 482 T HN 0.328 nan 8.240 nan 0.000 0.497 483 L N 2.691 123.914 121.223 -0.000 0.000 1.990 483 L HA -0.066 4.206 4.340 -0.113 0.000 0.213 483 L C 2.771 179.697 176.870 0.094 0.000 1.072 483 L CA 2.747 57.606 54.840 0.032 0.000 0.755 483 L CB -1.153 40.917 42.059 0.018 0.000 0.889 483 L HN 0.814 nan 8.230 nan 0.000 0.432 484 V N -2.368 117.627 119.914 0.135 0.000 2.407 484 V HA -0.247 3.805 4.120 -0.113 0.000 0.248 484 V C 2.569 178.844 176.094 0.302 0.000 1.055 484 V CA 1.950 64.394 62.300 0.241 0.000 1.049 484 V CB -1.015 30.968 31.823 0.268 0.000 0.662 484 V HN 0.480 nan 8.190 nan 0.000 0.455 485 R N 0.307 120.951 120.500 0.240 0.000 2.090 485 R HA -0.063 4.209 4.340 -0.113 0.000 0.228 485 R C 2.414 178.800 176.300 0.145 0.000 1.110 485 R CA 1.410 57.563 56.100 0.089 0.000 0.973 485 R CB -0.385 30.072 30.300 0.262 0.000 0.869 485 R HN 0.603 nan 8.270 nan 0.000 0.440 486 E N 1.541 121.901 120.200 0.267 0.000 2.160 486 E HA -0.196 4.086 4.350 -0.113 0.000 0.195 486 E C 1.241 177.896 176.600 0.093 0.000 0.991 486 E CA 1.437 57.987 56.400 0.249 0.000 0.810 486 E CB 0.051 29.842 29.700 0.152 0.000 0.742 486 E HN 0.329 nan 8.360 nan 0.000 0.466 487 E N -0.780 119.462 120.200 0.071 0.000 2.268 487 E HA -0.108 4.174 4.350 -0.113 0.000 0.195 487 E C 1.714 178.308 176.600 -0.010 0.000 0.995 487 E CA 1.228 57.655 56.400 0.044 0.000 0.836 487 E CB 0.249 29.998 29.700 0.082 0.000 0.763 487 E HN 0.404 nan 8.360 nan 0.000 0.491 488 V N -1.925 117.932 119.914 -0.095 0.000 3.562 488 V HA 0.274 4.326 4.120 -0.113 0.000 0.270 488 V C 0.667 176.582 176.094 -0.298 0.000 1.418 488 V CA -0.355 61.816 62.300 -0.214 0.000 1.033 488 V CB -0.165 31.438 31.823 -0.367 0.000 0.820 488 V HN 0.122 nan 8.190 nan 0.000 0.441 489 I N -2.473 117.913 120.570 -0.307 0.000 3.145 489 I HA 0.747 4.849 4.170 -0.113 0.000 0.313 489 I C -1.499 174.445 176.117 -0.289 0.000 1.122 489 I CA -0.829 60.257 61.300 -0.356 0.000 0.987 489 I CB 2.118 39.798 38.000 -0.533 0.000 1.236 489 I HN -0.191 nan 8.210 nan 0.000 0.453 490 D N 2.038 122.266 120.400 -0.287 0.000 2.210 490 D HA 0.563 5.135 4.640 -0.113 0.000 0.249 490 D C -1.238 174.900 176.300 -0.270 0.000 1.062 490 D CA 0.420 54.319 54.000 -0.169 0.000 0.891 490 D CB 1.523 42.262 40.800 -0.102 0.000 1.186 490 D HN 0.312 nan 8.370 nan 0.000 0.432 491 F N 0.225 120.161 119.950 -0.023 0.000 2.551 491 F HA 0.249 4.725 4.527 -0.086 0.000 0.316 491 F C 0.943 176.756 175.800 0.021 0.000 1.089 491 F CA -0.966 57.037 58.000 0.004 0.000 0.915 491 F CB 1.491 40.494 39.000 0.005 0.000 1.186 491 F HN 0.146 nan 8.300 nan 0.000 0.456 492 S N 2.118 117.976 115.700 0.264 0.000 2.589 492 S HA 0.271 4.673 4.470 -0.113 0.000 0.265 492 S C -0.037 174.666 174.600 0.172 0.000 1.342 492 S CA -1.023 57.291 58.200 0.189 0.000 1.005 492 S CB 0.472 63.789 63.200 0.194 0.000 0.909 492 S HN 0.397 nan 8.310 nan 0.000 0.555 493 K N 1.905 122.371 120.400 0.111 0.000 2.518 493 K HA 0.174 4.426 4.320 -0.113 0.000 0.276 493 K C -2.291 174.361 176.600 0.087 0.000 0.974 493 K CA -1.568 54.759 56.287 0.068 0.000 0.986 493 K CB -0.710 31.819 32.500 0.048 0.000 0.901 493 K HN 0.544 nan 8.250 nan 0.000 0.497 494 P HA -0.025 nan 4.420 nan 0.000 0.268 494 P C 0.191 177.509 177.300 0.030 0.000 1.205 494 P CA 0.116 63.183 63.100 -0.055 0.000 0.771 494 P CB 0.127 31.725 31.700 -0.169 0.000 0.858 495 F N 0.451 120.460 119.950 0.097 0.000 2.721 495 F HA 0.514 4.989 4.527 -0.087 0.000 0.301 495 F C 0.533 176.409 175.800 0.126 0.000 1.096 495 F CA -0.349 57.728 58.000 0.128 0.000 1.308 495 F CB 0.257 39.376 39.000 0.197 0.000 1.086 495 F HN 0.100 nan 8.300 nan 0.000 0.587 496 M N 0.449 119.799 119.600 -0.418 0.000 2.413 496 M HA 0.476 4.888 4.480 -0.113 0.000 0.287 496 M C -1.388 174.622 176.300 -0.483 0.000 1.186 496 M CA -0.377 54.728 55.300 -0.325 0.000 0.927 496 M CB 2.237 34.695 32.600 -0.236 0.000 1.715 496 M HN -0.091 nan 8.290 nan 0.000 0.478 497 S N 4.516 119.990 115.700 -0.378 0.000 2.617 497 S HA 0.907 5.309 4.470 -0.113 0.000 0.283 497 S C -1.116 173.215 174.600 -0.448 0.000 1.189 497 S CA -0.772 57.194 58.200 -0.390 0.000 1.036 497 S CB 1.469 64.519 63.200 -0.251 0.000 1.014 497 S HN 0.587 nan 8.310 nan 0.000 0.522 498 L N -0.876 120.083 121.223 -0.440 0.000 2.940 498 L HA 0.958 5.230 4.340 -0.113 0.000 0.270 498 L C -0.655 176.029 176.870 -0.310 0.000 1.030 498 L CA -0.689 53.922 54.840 -0.382 0.000 0.928 498 L CB 0.993 42.746 42.059 -0.511 0.000 1.506 498 L HN 0.783 nan 8.230 nan 0.000 0.405 499 G N 0.263 108.914 108.800 -0.249 0.000 2.690 499 G HA2 0.643 4.535 3.960 -0.113 0.000 0.293 499 G HA3 0.643 4.535 3.960 -0.113 0.000 0.293 499 G C -0.955 173.794 174.900 -0.252 0.000 1.399 499 G CA -0.891 44.053 45.100 -0.260 0.000 0.890 499 G HN 0.687 nan 8.290 nan 0.000 0.485 500 I N 1.519 121.877 120.570 -0.352 0.000 2.775 500 I HA 0.247 4.349 4.170 -0.113 0.000 0.290 500 I C 0.943 176.927 176.117 -0.222 0.000 1.203 500 I CA 0.623 61.723 61.300 -0.332 0.000 1.433 500 I CB 0.851 38.506 38.000 -0.575 0.000 1.354 500 I HN 0.586 nan 8.210 nan 0.000 0.579 501 S N 6.127 121.744 115.700 -0.138 0.000 2.685 501 S HA 0.731 5.133 4.470 -0.113 0.000 0.282 501 S C -0.804 173.761 174.600 -0.058 0.000 1.159 501 S CA -0.988 57.165 58.200 -0.078 0.000 0.833 501 S CB 1.780 64.954 63.200 -0.044 0.000 1.151 501 S HN 0.397 nan 8.310 nan 0.000 0.485 502 I N 1.530 122.081 120.570 -0.031 0.000 2.378 502 I HA 0.404 4.506 4.170 -0.113 0.000 0.291 502 I C -0.306 175.816 176.117 0.009 0.000 0.992 502 I CA -0.518 60.766 61.300 -0.028 0.000 1.154 502 I CB 1.762 39.740 38.000 -0.036 0.000 1.315 502 I HN 0.661 nan 8.210 nan 0.000 0.448 503 M N 8.470 128.095 119.600 0.042 0.000 2.180 503 M HA 0.601 5.013 4.480 -0.113 0.000 0.350 503 M C -0.958 175.396 176.300 0.090 0.000 1.125 503 M CA -0.494 54.864 55.300 0.097 0.000 1.031 503 M CB 1.091 33.803 32.600 0.187 0.000 1.623 503 M HN 0.619 nan 8.290 nan 0.000 0.451 504 I N 1.271 121.884 120.570 0.070 0.000 2.846 504 I HA 0.628 4.730 4.170 -0.113 0.000 0.307 504 I C -0.872 175.289 176.117 0.073 0.000 1.053 504 I CA -1.225 60.113 61.300 0.063 0.000 1.050 504 I CB 1.702 39.721 38.000 0.033 0.000 1.239 504 I HN 0.603 nan 8.210 nan 0.000 0.439 505 K N 3.835 124.279 120.400 0.075 0.000 2.412 505 K HA 0.205 4.457 4.320 -0.113 0.000 0.281 505 K C -0.096 176.531 176.600 0.045 0.000 1.027 505 K CA 0.083 56.407 56.287 0.063 0.000 0.989 505 K CB 0.579 33.119 32.500 0.066 0.000 0.935 505 K HN 0.630 nan 8.250 nan 0.000 0.475 631 T N 4.607 119.173 114.554 0.020 0.000 2.867 631 T HA 0.386 4.668 4.350 -0.113 0.000 0.297 631 T C -2.090 172.615 174.700 0.008 0.000 0.989 631 T CA -0.025 62.086 62.100 0.019 0.000 1.159 631 T CB 1.479 70.362 68.868 0.024 0.000 0.928 631 T HN 0.109 nan 8.240 nan 0.000 0.538 632 P HA 0.287 nan 4.420 nan 0.000 0.230 632 P C -0.904 176.388 177.300 -0.013 0.000 1.791 632 P CA -0.115 62.983 63.100 -0.003 0.000 1.020 632 P CB -0.284 31.415 31.700 -0.002 0.000 1.977 633 I N 1.142 121.702 120.570 -0.016 0.000 2.534 633 I HA 0.255 4.357 4.170 -0.113 0.000 0.288 633 I C 1.083 177.185 176.117 -0.025 0.000 1.077 633 I CA -0.724 60.557 61.300 -0.032 0.000 1.051 633 I CB 1.556 39.526 38.000 -0.050 0.000 1.234 633 I HN 0.097 nan 8.210 nan 0.000 0.425 634 E N 3.742 123.926 120.200 -0.026 0.000 2.465 634 E HA 0.346 4.628 4.350 -0.113 0.000 0.209 634 E C 0.568 177.160 176.600 -0.014 0.000 0.951 634 E CA 0.718 57.109 56.400 -0.015 0.000 0.997 634 E CB 0.733 30.426 29.700 -0.011 0.000 1.025 634 E HN 0.714 nan 8.360 nan 0.000 0.500 635 S N -3.160 112.527 115.700 -0.023 0.000 2.615 635 S HA 0.676 5.078 4.470 -0.113 0.000 0.269 635 S C 1.244 175.832 174.600 -0.021 0.000 1.161 635 S CA 0.077 58.272 58.200 -0.008 0.000 0.817 635 S CB 1.124 64.324 63.200 0.000 0.000 1.131 635 S HN 0.825 nan 8.310 nan 0.000 0.467 636 A N 0.803 123.645 122.820 0.037 0.000 1.930 636 A HA 0.195 4.447 4.320 -0.113 0.000 0.217 636 A C 2.263 179.858 177.584 0.019 0.000 1.175 636 A CA 2.201 54.278 52.037 0.067 0.000 0.627 636 A CB -1.938 17.256 19.000 0.325 0.000 0.815 636 A HN 1.404 nan 8.150 nan 0.000 0.443 637 E N 0.487 120.700 120.200 0.022 0.000 2.058 637 E HA -0.293 3.989 4.350 -0.113 0.000 0.194 637 E C 1.622 178.198 176.600 -0.040 0.000 0.997 637 E CA 1.742 58.135 56.400 -0.011 0.000 0.801 637 E CB -0.994 28.695 29.700 -0.018 0.000 0.746 637 E HN 0.653 nan 8.360 nan 0.000 0.450 638 D N 0.354 120.724 120.400 -0.050 0.000 2.103 638 D HA -0.139 4.433 4.640 -0.113 0.000 0.190 638 D C 2.136 178.369 176.300 -0.112 0.000 0.997 638 D CA 1.379 55.339 54.000 -0.066 0.000 0.833 638 D CB -0.513 40.252 40.800 -0.060 0.000 0.961 638 D HN 0.426 nan 8.370 nan 0.000 0.447 639 L N 0.913 122.017 121.223 -0.200 0.000 2.013 639 L HA -0.254 4.018 4.340 -0.113 0.000 0.212 639 L C 2.613 179.306 176.870 -0.295 0.000 1.073 639 L CA 1.764 56.371 54.840 -0.388 0.000 0.753 639 L CB -0.689 40.860 42.059 -0.850 0.000 0.890 639 L HN 0.116 nan 8.230 nan 0.000 0.432 640 S N -0.549 115.041 115.700 -0.184 0.000 2.399 640 S HA -0.201 4.201 4.470 -0.113 0.000 0.231 640 S C 1.779 176.375 174.600 -0.005 0.000 1.022 640 S CA 0.961 59.152 58.200 -0.015 0.000 0.983 640 S CB -0.313 62.916 63.200 0.050 0.000 0.803 640 S HN 0.376 nan 8.310 nan 0.000 0.480 641 K N 1.165 121.546 120.400 -0.032 0.000 2.505 641 K HA 0.128 4.380 4.320 -0.113 0.000 0.192 641 K C 0.245 176.827 176.600 -0.030 0.000 1.025 641 K CA 0.091 56.365 56.287 -0.023 0.000 1.086 641 K CB 0.105 32.592 32.500 -0.023 0.000 0.840 641 K HN 0.731 nan 8.250 nan 0.000 0.514 642 Q N -2.250 117.523 119.800 -0.046 0.000 2.590 642 Q HA 0.243 4.515 4.340 -0.113 0.000 0.295 642 Q C 0.017 175.966 176.000 -0.085 0.000 0.973 642 Q CA -0.899 54.875 55.803 -0.048 0.000 0.768 642 Q CB 1.142 29.857 28.738 -0.038 0.000 1.479 642 Q HN -0.033 nan 8.270 nan 0.000 0.419 643 T N -5.436 109.072 114.554 -0.077 0.000 3.087 643 T HA 0.318 4.600 4.350 -0.113 0.000 0.283 643 T C 1.298 175.975 174.700 -0.038 0.000 0.956 643 T CA 0.517 62.545 62.100 -0.120 0.000 0.894 643 T CB -0.029 68.786 68.868 -0.090 0.000 1.160 643 T HN 0.657 nan 8.240 nan 0.000 0.532 644 E N 2.102 122.294 120.200 -0.013 0.000 2.070 644 E HA 0.090 4.372 4.350 -0.113 0.000 0.197 644 E C 0.874 177.492 176.600 0.031 0.000 1.004 644 E CA 1.127 57.533 56.400 0.010 0.000 0.805 644 E CB -0.753 28.951 29.700 0.008 0.000 0.744 644 E HN 0.829 nan 8.360 nan 0.000 0.451 645 I N 0.898 121.489 120.570 0.034 0.000 2.297 645 I HA 0.511 4.613 4.170 -0.113 0.000 0.291 645 I C 0.544 176.728 176.117 0.113 0.000 1.033 645 I CA -0.859 60.483 61.300 0.071 0.000 1.253 645 I CB 1.503 39.533 38.000 0.050 0.000 1.396 645 I HN 0.362 nan 8.210 nan 0.000 0.476 646 A N 7.035 129.936 122.820 0.135 0.000 2.425 646 A HA 0.480 4.732 4.320 -0.113 0.000 0.242 646 A C -0.776 176.869 177.584 0.102 0.000 1.077 646 A CA 0.320 52.451 52.037 0.156 0.000 0.781 646 A CB 0.131 19.281 19.000 0.250 0.000 1.020 646 A HN 0.711 nan 8.150 nan 0.000 0.494 647 Y N -1.907 118.388 120.300 -0.007 0.000 2.552 647 Y HA 0.746 5.228 4.550 -0.113 0.000 0.337 647 Y C 0.029 175.827 175.900 -0.170 0.000 1.094 647 Y CA -0.569 57.349 58.100 -0.303 0.000 1.028 647 Y CB 0.763 39.090 38.460 -0.223 0.000 1.321 647 Y HN 1.064 nan 8.280 nan 0.000 0.456 648 G N 0.094 108.827 108.800 -0.110 0.000 2.749 648 G HA2 0.684 4.576 3.960 -0.113 0.000 0.300 648 G HA3 0.684 4.576 3.960 -0.113 0.000 0.300 648 G C -1.288 173.765 174.900 0.255 0.000 1.352 648 G CA -0.446 44.672 45.100 0.029 0.000 0.789 648 G HN 1.259 nan 8.290 nan 0.000 0.509 649 T N -2.730 112.086 114.554 0.437 0.000 2.787 649 T HA 0.620 4.902 4.350 -0.113 0.000 0.297 649 T C -1.088 174.002 174.700 0.649 0.000 1.221 649 T CA -0.623 61.749 62.100 0.453 0.000 1.006 649 T CB 1.556 70.667 68.868 0.405 0.000 1.328 649 T HN 1.070 nan 8.240 nan 0.000 0.509 650 L N 1.885 123.398 121.223 0.483 0.000 2.416 650 L HA 0.415 4.687 4.340 -0.113 0.000 0.272 650 L C -0.258 176.786 176.870 0.291 0.000 1.161 650 L CA 0.181 55.266 54.840 0.408 0.000 0.845 650 L CB -0.061 42.194 42.059 0.325 0.000 1.119 650 L HN 0.639 nan 8.230 nan 0.000 0.464 651 D N 2.890 123.431 120.400 0.235 0.000 2.399 651 D HA 0.113 4.685 4.640 -0.113 0.000 0.241 651 D C 0.668 177.043 176.300 0.126 0.000 1.133 651 D CA 0.798 54.865 54.000 0.113 0.000 0.890 651 D CB 0.891 41.746 40.800 0.093 0.000 1.201 651 D HN 0.727 nan 8.370 nan 0.000 0.432 652 S N -0.680 115.066 115.700 0.077 0.000 3.490 652 S HA -0.105 4.297 4.470 -0.113 0.000 0.301 652 S C 0.502 175.202 174.600 0.167 0.000 1.233 652 S CA 0.786 59.051 58.200 0.108 0.000 0.914 652 S CB -1.409 61.865 63.200 0.123 0.000 1.047 652 S HN 0.785 nan 8.310 nan 0.000 0.602 653 G N 0.668 109.544 108.800 0.127 0.000 3.013 653 G HA2 0.644 4.537 3.960 -0.113 0.000 0.278 653 G HA3 0.644 4.537 3.960 -0.113 0.000 0.278 653 G C 0.631 175.559 174.900 0.048 0.000 1.353 653 G CA 0.092 45.240 45.100 0.080 0.000 1.043 653 G HN 0.672 nan 8.290 nan 0.000 0.523 654 S N -1.400 114.297 115.700 -0.005 0.000 2.436 654 S HA -0.074 4.328 4.470 -0.113 0.000 0.228 654 S C 1.994 176.607 174.600 0.021 0.000 1.014 654 S CA 1.844 60.049 58.200 0.009 0.000 0.950 654 S CB -0.365 62.824 63.200 -0.019 0.000 0.784 654 S HN 0.437 nan 8.310 nan 0.000 0.504 655 T N 2.277 116.840 114.554 0.016 0.000 2.777 655 T HA -0.028 4.255 4.350 -0.113 0.000 0.266 655 T C 1.739 176.603 174.700 0.273 0.000 1.040 655 T CA 1.574 63.726 62.100 0.087 0.000 1.141 655 T CB -0.276 68.627 68.868 0.057 0.000 0.868 655 T HN 0.528 nan 8.240 nan 0.000 0.444 656 K N 0.704 121.235 120.400 0.219 0.000 2.057 656 K HA -0.121 4.131 4.320 -0.113 0.000 0.207 656 K C 2.393 179.000 176.600 0.011 0.000 1.049 656 K CA 1.060 57.488 56.287 0.235 0.000 0.931 656 K CB 0.023 32.604 32.500 0.134 0.000 0.714 656 K HN 0.073 nan 8.250 nan 0.000 0.440 657 E N 0.302 120.489 120.200 -0.023 0.000 2.085 657 E HA -0.204 4.078 4.350 -0.113 0.000 0.194 657 E C 1.730 178.238 176.600 -0.154 0.000 0.994 657 E CA 1.005 57.333 56.400 -0.120 0.000 0.801 657 E CB -0.331 29.343 29.700 -0.042 0.000 0.743 657 E HN 0.318 nan 8.360 nan 0.000 0.453 658 F N 0.545 120.368 119.950 -0.212 0.000 2.063 658 F HA -0.293 4.166 4.527 -0.115 0.000 0.298 658 F C 2.110 177.667 175.800 -0.406 0.000 1.109 658 F CA 1.708 59.513 58.000 -0.326 0.000 1.212 658 F CB -0.564 38.173 39.000 -0.437 0.000 0.973 658 F HN -0.039 nan 8.300 nan 0.000 0.480 659 F N 0.422 120.309 119.950 -0.104 0.000 2.102 659 F HA -0.120 4.345 4.527 -0.105 0.000 0.298 659 F C 2.741 178.170 175.800 -0.618 0.000 1.105 659 F CA 1.887 59.792 58.000 -0.159 0.000 1.239 659 F CB -0.946 38.224 39.000 0.284 0.000 0.991 659 F HN -0.121 nan 8.300 nan 0.000 0.474 660 R N 0.141 119.994 120.500 -1.077 0.000 2.105 660 R HA -0.177 4.095 4.340 -0.113 0.000 0.239 660 R C 1.936 177.800 176.300 -0.727 0.000 1.135 660 R CA 1.586 56.693 56.100 -1.655 0.000 0.967 660 R CB -0.080 29.489 30.300 -1.218 0.000 0.861 660 R HN 0.071 nan 8.270 nan 0.000 0.442 661 R N -0.371 119.831 120.500 -0.497 0.000 2.312 661 R HA 0.160 4.433 4.340 -0.113 0.000 0.205 661 R C 0.309 176.435 176.300 -0.291 0.000 0.904 661 R CA 0.062 55.970 56.100 -0.320 0.000 1.052 661 R CB 0.551 30.703 30.300 -0.246 0.000 1.014 661 R HN -0.009 nan 8.270 nan 0.000 0.503 662 S N 0.411 115.882 115.700 -0.381 0.000 2.549 662 S HA 0.049 4.451 4.470 -0.113 0.000 0.283 662 S C 0.620 175.147 174.600 -0.121 0.000 1.320 662 S CA 0.006 58.005 58.200 -0.335 0.000 1.058 662 S CB 0.598 63.514 63.200 -0.474 0.000 0.882 662 S HN 0.209 nan 8.310 nan 0.000 0.498 663 K N 2.955 123.298 120.400 -0.095 0.000 2.358 663 K HA 0.243 4.495 4.320 -0.113 0.000 0.200 663 K C 0.589 177.169 176.600 -0.033 0.000 1.030 663 K CA 0.230 56.493 56.287 -0.041 0.000 1.097 663 K CB 0.191 32.665 32.500 -0.043 0.000 0.862 663 K HN 0.745 nan 8.250 nan 0.000 0.534 664 I N 1.358 121.902 120.570 -0.043 0.000 2.517 664 I HA 0.283 4.385 4.170 -0.113 0.000 0.285 664 I C 1.684 177.735 176.117 -0.110 0.000 1.106 664 I CA 0.140 61.377 61.300 -0.105 0.000 1.402 664 I CB -0.470 37.413 38.000 -0.194 0.000 1.399 664 I HN 0.290 nan 8.210 nan 0.000 0.535 665 A N 4.690 127.449 122.820 -0.102 0.000 1.896 665 A HA -0.152 4.100 4.320 -0.113 0.000 0.220 665 A C 2.207 179.768 177.584 -0.037 0.000 1.206 665 A CA 2.566 54.572 52.037 -0.052 0.000 0.647 665 A CB -1.011 17.956 19.000 -0.054 0.000 0.828 665 A HN 1.400 nan 8.150 nan 0.000 0.455 666 V N -1.253 118.566 119.914 -0.158 0.000 2.427 666 V HA -0.205 3.847 4.120 -0.113 0.000 0.248 666 V C 2.318 178.503 176.094 0.152 0.000 1.051 666 V CA 1.983 64.228 62.300 -0.092 0.000 1.048 666 V CB -0.997 30.691 31.823 -0.226 0.000 0.666 666 V HN 0.544 nan 8.190 nan 0.000 0.456 667 F N 0.345 120.420 119.950 0.209 0.000 2.234 667 F HA -0.032 4.426 4.527 -0.116 0.000 0.296 667 F C 2.375 178.400 175.800 0.376 0.000 1.089 667 F CA 0.800 59.013 58.000 0.355 0.000 1.343 667 F CB -1.091 37.993 39.000 0.141 0.000 1.040 667 F HN 0.256 nan 8.300 nan 0.000 0.498 668 D N 0.946 121.564 120.400 0.363 0.000 2.123 668 D HA -0.236 4.336 4.640 -0.113 0.000 0.196 668 D C 2.154 178.657 176.300 0.338 0.000 0.992 668 D CA 1.333 55.519 54.000 0.310 0.000 0.833 668 D CB -0.054 40.846 40.800 0.167 0.000 0.954 668 D HN 0.276 nan 8.370 nan 0.000 0.455 669 K N -0.376 120.188 120.400 0.272 0.000 2.057 669 K HA -0.125 4.127 4.320 -0.113 0.000 0.207 669 K C 2.533 179.329 176.600 0.326 0.000 1.049 669 K CA 0.994 57.424 56.287 0.238 0.000 0.931 669 K CB -0.018 32.581 32.500 0.165 0.000 0.714 669 K HN 0.170 nan 8.250 nan 0.000 0.440 670 M N -0.469 119.394 119.600 0.438 0.000 2.117 670 M HA -0.220 4.193 4.480 -0.113 0.000 0.262 670 M C 2.082 178.672 176.300 0.485 0.000 1.065 670 M CA 1.635 57.260 55.300 0.542 0.000 1.114 670 M CB -0.457 32.486 32.600 0.573 0.000 1.361 670 M HN 0.416 nan 8.290 nan 0.000 0.408 671 W N 1.088 122.592 121.300 0.341 0.000 2.358 671 W HA -0.186 4.409 4.660 -0.108 0.000 0.303 671 W C 1.768 178.389 176.519 0.169 0.000 1.208 671 W CA 1.823 59.325 57.345 0.262 0.000 1.274 671 W CB -0.328 29.308 29.460 0.294 0.000 1.138 671 W HN 0.180 nan 8.180 nan 0.000 0.515 672 T N 0.434 115.063 114.554 0.126 0.000 2.720 672 T HA -0.326 3.956 4.350 -0.113 0.000 0.268 672 T C 1.320 175.956 174.700 -0.106 0.000 1.037 672 T CA 2.075 64.162 62.100 -0.021 0.000 1.144 672 T CB -0.982 67.946 68.868 0.101 0.000 0.864 672 T HN 0.369 nan 8.240 nan 0.000 0.444 673 Y N 1.679 121.914 120.300 -0.108 0.000 2.089 673 Y HA -0.111 4.370 4.550 -0.115 0.000 0.282 673 Y C 2.328 178.028 175.900 -0.332 0.000 1.139 673 Y CA 1.362 59.353 58.100 -0.182 0.000 1.123 673 Y CB -0.501 37.878 38.460 -0.135 0.000 0.980 673 Y HN 0.095 nan 8.280 nan 0.000 0.493 674 M N 0.755 119.909 119.600 -0.744 0.000 2.117 674 M HA -0.192 4.220 4.480 -0.113 0.000 0.262 674 M C 2.318 178.126 176.300 -0.820 0.000 1.065 674 M CA 2.221 56.943 55.300 -0.963 0.000 1.114 674 M CB -0.453 31.842 32.600 -0.509 0.000 1.361 674 M HN 0.371 nan 8.290 nan 0.000 0.408 675 R N -0.497 119.471 120.500 -0.886 0.000 2.159 675 R HA -0.063 4.209 4.340 -0.113 0.000 0.237 675 R C 1.239 177.316 176.300 -0.371 0.000 1.131 675 R CA 1.802 57.467 56.100 -0.726 0.000 0.982 675 R CB -0.502 29.174 30.300 -1.039 0.000 0.868 675 R HN 0.159 nan 8.270 nan 0.000 0.453 676 S N -0.153 115.301 115.700 -0.411 0.000 2.603 676 S HA 0.350 4.752 4.470 -0.113 0.000 0.232 676 S C 0.300 174.714 174.600 -0.310 0.000 1.016 676 S CA -0.119 57.915 58.200 -0.276 0.000 0.976 676 S CB 1.112 64.192 63.200 -0.200 0.000 0.921 676 S HN 0.522 nan 8.310 nan 0.000 0.516 677 A N 1.968 124.473 122.820 -0.525 0.000 2.565 677 A HA 0.369 4.621 4.320 -0.113 0.000 0.237 677 A C 0.161 177.567 177.584 -0.297 0.000 1.053 677 A CA 0.443 52.161 52.037 -0.532 0.000 0.755 677 A CB 0.040 18.452 19.000 -0.979 0.000 0.980 677 A HN 0.283 nan 8.150 nan 0.000 0.506 678 E N 2.149 122.242 120.200 -0.180 0.000 2.256 678 E HA 0.612 4.894 4.350 -0.113 0.000 0.268 678 E C -2.452 174.106 176.600 -0.069 0.000 0.877 678 E CA -1.440 54.894 56.400 -0.110 0.000 0.757 678 E CB 0.866 30.520 29.700 -0.077 0.000 1.183 678 E HN 0.602 nan 8.360 nan 0.000 0.418 679 P HA 0.107 nan 4.420 nan 0.000 0.269 679 P C -0.798 176.439 177.300 -0.106 0.000 1.217 679 P CA -0.428 62.632 63.100 -0.067 0.000 0.783 679 P CB 0.677 32.346 31.700 -0.052 0.000 0.898 680 S N 0.492 116.136 115.700 -0.093 0.000 2.563 680 S HA 0.018 4.420 4.470 -0.113 0.000 0.294 680 S C 1.055 175.557 174.600 -0.163 0.000 1.279 680 S CA -0.224 57.907 58.200 -0.116 0.000 1.069 680 S CB -0.054 63.146 63.200 0.000 0.000 0.828 680 S HN 0.341 nan 8.310 nan 0.000 0.497 681 V N 3.385 123.084 119.914 -0.358 0.000 3.649 681 V HA 0.421 4.473 4.120 -0.113 0.000 0.275 681 V C 0.172 176.119 176.094 -0.245 0.000 1.281 681 V CA -0.145 61.988 62.300 -0.278 0.000 1.143 681 V CB -1.164 30.411 31.823 -0.413 0.000 0.892 681 V HN 0.625 nan 8.190 nan 0.000 0.441 682 F N 1.752 121.757 119.950 0.092 0.000 2.371 682 F HA 0.694 5.152 4.527 -0.115 0.000 0.329 682 F C 0.312 176.175 175.800 0.105 0.000 1.107 682 F CA -0.795 57.288 58.000 0.139 0.000 1.137 682 F CB 1.478 40.545 39.000 0.112 0.000 1.214 682 F HN 0.039 nan 8.300 nan 0.000 0.536 683 V N -0.797 119.329 119.914 0.353 0.000 2.864 683 V HA 0.844 4.896 4.120 -0.113 0.000 0.314 683 V C 0.343 176.557 176.094 0.201 0.000 1.073 683 V CA -0.781 61.634 62.300 0.191 0.000 0.956 683 V CB 1.210 33.084 31.823 0.085 0.000 1.023 683 V HN 0.826 nan 8.190 nan 0.000 0.435 684 R N 1.081 121.658 120.500 0.130 0.000 2.210 684 R HA 0.417 4.689 4.340 -0.113 0.000 0.203 684 R C 1.082 177.462 176.300 0.133 0.000 1.010 684 R CA 1.291 57.464 56.100 0.122 0.000 1.008 684 R CB -0.912 29.436 30.300 0.080 0.000 0.923 684 R HN 1.259 nan 8.270 nan 0.000 0.469 685 T N -4.679 109.950 114.554 0.125 0.000 2.903 685 T HA 0.415 4.697 4.350 -0.113 0.000 0.299 685 T C 0.756 175.555 174.700 0.165 0.000 1.093 685 T CA 0.076 62.261 62.100 0.141 0.000 1.002 685 T CB 2.034 70.957 68.868 0.091 0.000 1.127 685 T HN -0.028 nan 8.240 nan 0.000 0.488 686 S N 0.922 116.757 115.700 0.226 0.000 2.370 686 S HA -0.089 4.313 4.470 -0.113 0.000 0.226 686 S C 2.501 177.188 174.600 0.145 0.000 1.033 686 S CA 1.287 59.651 58.200 0.273 0.000 1.011 686 S CB -0.900 62.486 63.200 0.310 0.000 0.852 686 S HN 0.954 nan 8.310 nan 0.000 0.457 687 A N 1.495 124.383 122.820 0.113 0.000 1.917 687 A HA -0.223 4.030 4.320 -0.113 0.000 0.219 687 A C 2.072 179.657 177.584 0.001 0.000 1.182 687 A CA 1.870 53.947 52.037 0.067 0.000 0.633 687 A CB -0.665 18.374 19.000 0.065 0.000 0.819 687 A HN 0.613 nan 8.150 nan 0.000 0.448 688 E N -0.648 119.541 120.200 -0.018 0.000 2.077 688 E HA -0.131 4.151 4.350 -0.113 0.000 0.193 688 E C 2.074 178.555 176.600 -0.199 0.000 0.989 688 E CA 1.061 57.415 56.400 -0.076 0.000 0.800 688 E CB -0.413 29.261 29.700 -0.043 0.000 0.746 688 E HN 0.531 nan 8.360 nan 0.000 0.452 689 G N 0.452 109.041 108.800 -0.353 0.000 2.402 689 G HA2 -0.209 3.683 3.960 -0.113 0.000 0.216 689 G HA3 -0.209 3.683 3.960 -0.113 0.000 0.216 689 G C 1.642 176.223 174.900 -0.533 0.000 1.162 689 G CA 0.884 45.462 45.100 -0.871 0.000 0.777 689 G HN 0.219 nan 8.290 nan 0.000 0.539 690 V N 1.609 121.373 119.914 -0.250 0.000 2.295 690 V HA -0.121 3.931 4.120 -0.113 0.000 0.246 690 V C 3.338 179.426 176.094 -0.011 0.000 1.049 690 V CA 2.010 64.304 62.300 -0.010 0.000 1.024 690 V CB -0.960 30.914 31.823 0.084 0.000 0.648 690 V HN 0.458 nan 8.190 nan 0.000 0.447 691 A N -0.013 122.782 122.820 -0.041 0.000 1.940 691 A HA -0.284 3.968 4.320 -0.113 0.000 0.219 691 A C 2.397 179.944 177.584 -0.062 0.000 1.176 691 A CA 2.216 54.232 52.037 -0.035 0.000 0.631 691 A CB -0.601 18.377 19.000 -0.037 0.000 0.814 691 A HN 0.502 nan 8.150 nan 0.000 0.446 692 R N -0.501 119.918 120.500 -0.135 0.000 2.081 692 R HA -0.099 4.173 4.340 -0.113 0.000 0.235 692 R C 1.960 178.230 176.300 -0.049 0.000 1.131 692 R CA 1.765 57.736 56.100 -0.214 0.000 0.960 692 R CB -0.449 29.530 30.300 -0.535 0.000 0.856 692 R HN 0.298 nan 8.270 nan 0.000 0.436 693 V N 1.005 120.987 119.914 0.113 0.000 2.287 693 V HA -0.275 3.777 4.120 -0.113 0.000 0.248 693 V C 2.431 178.595 176.094 0.117 0.000 1.053 693 V CA 2.135 64.574 62.300 0.231 0.000 1.027 693 V CB -0.525 31.438 31.823 0.233 0.000 0.646 693 V HN 0.398 nan 8.190 nan 0.000 0.447 694 R N 0.333 120.875 120.500 0.069 0.000 2.091 694 R HA -0.157 4.115 4.340 -0.113 0.000 0.238 694 R C 2.417 178.736 176.300 0.032 0.000 1.136 694 R CA 2.016 58.144 56.100 0.047 0.000 0.959 694 R CB -0.385 29.934 30.300 0.033 0.000 0.856 694 R HN 0.578 nan 8.270 nan 0.000 0.437 695 K N 0.035 120.444 120.400 0.014 0.000 2.379 695 K HA 0.114 4.366 4.320 -0.113 0.000 0.194 695 K C 1.573 178.177 176.600 0.007 0.000 1.031 695 K CA 0.802 57.090 56.287 0.002 0.000 1.037 695 K CB 0.187 32.675 32.500 -0.020 0.000 0.824 695 K HN 0.059 nan 8.250 nan 0.000 0.516 696 S N 0.789 116.504 115.700 0.026 0.000 2.631 696 S HA 0.125 4.527 4.470 -0.113 0.000 0.217 696 S C 0.002 174.636 174.600 0.057 0.000 0.958 696 S CA 0.142 58.367 58.200 0.041 0.000 0.920 696 S CB -0.178 63.070 63.200 0.079 0.000 0.776 696 S HN 0.627 nan 8.310 nan 0.000 0.517 697 K N 0.094 120.522 120.400 0.048 0.000 3.129 697 K HA -0.202 4.050 4.320 -0.113 0.000 0.273 697 K C 0.781 177.412 176.600 0.051 0.000 1.123 697 K CA 0.264 56.576 56.287 0.042 0.000 0.800 697 K CB -2.122 30.396 32.500 0.030 0.000 1.238 697 K HN 0.564 nan 8.250 nan 0.000 0.492 698 G N -0.092 108.749 108.800 0.068 0.000 2.179 698 G HA2 -0.329 3.563 3.960 -0.113 0.000 0.260 698 G HA3 -0.329 3.563 3.960 -0.113 0.000 0.260 698 G C 0.521 175.469 174.900 0.080 0.000 0.977 698 G CA 0.573 45.714 45.100 0.068 0.000 0.641 698 G HN 0.205 nan 8.290 nan 0.000 0.533 699 K N -0.734 119.726 120.400 0.100 0.000 2.417 699 K HA 0.304 4.556 4.320 -0.113 0.000 0.196 699 K C -0.198 176.521 176.600 0.198 0.000 1.023 699 K CA -0.182 56.173 56.287 0.114 0.000 1.122 699 K CB 0.312 32.865 32.500 0.088 0.000 0.850 699 K HN 0.590 nan 8.250 nan 0.000 0.521 700 Y N 0.167 120.503 120.300 0.060 0.000 2.396 700 Y HA 0.469 4.951 4.550 -0.113 0.000 0.332 700 Y C -1.403 174.566 175.900 0.115 0.000 1.034 700 Y CA -1.178 56.974 58.100 0.086 0.000 1.057 700 Y CB 1.468 39.962 38.460 0.056 0.000 1.220 700 Y HN -0.003 nan 8.280 nan 0.000 0.440 701 A N 4.883 127.541 122.820 -0.270 0.000 2.340 701 A HA 0.666 4.918 4.320 -0.113 0.000 0.331 701 A C -2.376 174.998 177.584 -0.350 0.000 1.140 701 A CA -0.548 51.383 52.037 -0.177 0.000 0.801 701 A CB 0.864 19.809 19.000 -0.092 0.000 1.234 701 A HN 0.692 nan 8.150 nan 0.000 0.469 702 Y N 1.582 121.757 120.300 -0.208 0.000 2.350 702 Y HA 0.585 5.070 4.550 -0.109 0.000 0.338 702 Y C -1.089 174.812 175.900 0.002 0.000 0.961 702 Y CA -1.269 56.776 58.100 -0.091 0.000 1.100 702 Y CB 1.409 39.954 38.460 0.142 0.000 1.179 702 Y HN 0.548 nan 8.280 nan 0.000 0.454 703 L N 8.209 129.212 121.223 -0.366 0.000 2.261 703 L HA 0.551 4.823 4.340 -0.113 0.000 0.289 703 L C -0.547 176.002 176.870 -0.535 0.000 1.059 703 L CA -0.314 54.347 54.840 -0.297 0.000 0.816 703 L CB 0.396 42.402 42.059 -0.087 0.000 1.191 703 L HN 0.671 nan 8.230 nan 0.000 0.431 704 L N 0.028 121.031 121.223 -0.366 0.000 2.600 704 L HA 0.633 4.905 4.340 -0.113 0.000 0.257 704 L C -0.934 175.870 176.870 -0.109 0.000 1.048 704 L CA -1.065 53.606 54.840 -0.281 0.000 0.869 704 L CB 1.969 43.857 42.059 -0.286 0.000 1.482 704 L HN 0.323 nan 8.230 nan 0.000 0.408 705 E N 0.575 120.751 120.200 -0.040 0.000 2.373 705 E HA 0.112 4.394 4.350 -0.113 0.000 0.267 705 E C 0.877 177.505 176.600 0.046 0.000 1.032 705 E CA 0.420 56.810 56.400 -0.017 0.000 0.889 705 E CB 1.459 31.181 29.700 0.036 0.000 0.984 705 E HN 0.755 nan 8.360 nan 0.000 0.425 706 S N 1.575 117.270 115.700 -0.007 0.000 2.383 706 S HA -0.259 4.143 4.470 -0.113 0.000 0.229 706 S C 1.955 176.631 174.600 0.127 0.000 1.030 706 S CA 1.862 60.078 58.200 0.026 0.000 1.002 706 S CB -0.832 62.341 63.200 -0.045 0.000 0.829 706 S HN 0.727 nan 8.310 nan 0.000 0.467 707 T N 0.526 115.176 114.554 0.160 0.000 2.684 707 T HA -0.089 4.193 4.350 -0.113 0.000 0.267 707 T C 1.759 176.825 174.700 0.609 0.000 1.036 707 T CA 1.661 63.972 62.100 0.351 0.000 1.148 707 T CB -0.619 68.507 68.868 0.431 0.000 0.863 707 T HN 0.305 nan 8.240 nan 0.000 0.436 708 M N 1.907 121.795 119.600 0.480 0.000 2.099 708 M HA 0.104 4.516 4.480 -0.113 0.000 0.262 708 M C 2.347 178.873 176.300 0.377 0.000 1.067 708 M CA 1.066 56.630 55.300 0.442 0.000 1.124 708 M CB -1.026 31.788 32.600 0.358 0.000 1.353 708 M HN 0.195 nan 8.290 nan 0.000 0.410 709 N N 0.555 119.422 118.700 0.278 0.000 2.061 709 N HA -0.198 4.474 4.740 -0.113 0.000 0.193 709 N C 1.565 177.208 175.510 0.221 0.000 1.030 709 N CA 1.783 54.961 53.050 0.212 0.000 0.856 709 N CB -0.101 38.468 38.487 0.135 0.000 1.023 709 N HN 0.469 nan 8.380 nan 0.000 0.424 710 E N -1.221 119.140 120.200 0.269 0.000 2.077 710 E HA -0.215 4.067 4.350 -0.113 0.000 0.193 710 E C 1.763 178.569 176.600 0.343 0.000 0.989 710 E CA 1.051 57.623 56.400 0.286 0.000 0.800 710 E CB -0.288 29.582 29.700 0.283 0.000 0.746 710 E HN 0.456 nan 8.360 nan 0.000 0.452 711 Y N 1.378 121.860 120.300 0.302 0.000 2.097 711 Y HA -0.264 4.217 4.550 -0.114 0.000 0.282 711 Y C 1.952 177.867 175.900 0.025 0.000 1.152 711 Y CA 1.484 59.589 58.100 0.009 0.000 1.136 711 Y CB -0.123 38.176 38.460 -0.269 0.000 0.975 711 Y HN -0.004 nan 8.280 nan 0.000 0.498 712 I N 0.583 121.158 120.570 0.008 0.000 2.315 712 I HA -0.234 3.868 4.170 -0.113 0.000 0.248 712 I C 2.377 178.446 176.117 -0.079 0.000 1.117 712 I CA 1.572 62.824 61.300 -0.079 0.000 1.404 712 I CB -1.317 36.750 38.000 0.112 0.000 1.071 712 I HN 0.410 nan 8.210 nan 0.000 0.419 713 E N 0.666 120.867 120.200 0.002 0.000 2.209 713 E HA -0.221 4.061 4.350 -0.113 0.000 0.196 713 E C 1.156 177.738 176.600 -0.030 0.000 0.993 713 E CA 0.934 57.340 56.400 0.011 0.000 0.819 713 E CB 0.273 30.005 29.700 0.053 0.000 0.745 713 E HN 0.404 nan 8.360 nan 0.000 0.477 714 Q N 0.340 120.090 119.800 -0.083 0.000 2.201 714 Q HA 0.146 4.418 4.340 -0.113 0.000 0.217 714 Q C -0.461 175.439 176.000 -0.167 0.000 0.860 714 Q CA 0.103 55.852 55.803 -0.090 0.000 0.984 714 Q CB 0.753 29.468 28.738 -0.038 0.000 1.095 714 Q HN -0.001 nan 8.270 nan 0.000 0.477 715 R N 0.730 121.107 120.500 -0.206 0.000 2.562 715 R HA 0.382 4.654 4.340 -0.113 0.000 0.298 715 R C -0.018 176.225 176.300 -0.095 0.000 0.961 715 R CA -0.681 55.299 56.100 -0.200 0.000 0.881 715 R CB 1.397 31.505 30.300 -0.319 0.000 1.159 715 R HN -0.008 nan 8.270 nan 0.000 0.450 716 K N 2.959 123.322 120.400 -0.061 0.000 2.527 716 K HA -0.017 4.235 4.320 -0.113 0.000 0.278 716 K C -1.329 175.259 176.600 -0.018 0.000 0.981 716 K CA -0.557 55.713 56.287 -0.029 0.000 1.009 716 K CB 0.408 32.898 32.500 -0.016 0.000 0.895 716 K HN 0.315 nan 8.250 nan 0.000 0.493 717 P HA 0.107 nan 4.420 nan 0.000 0.255 717 P C -0.744 176.555 177.300 -0.002 0.000 1.357 717 P CA -0.103 62.996 63.100 -0.002 0.000 0.839 717 P CB -0.347 31.357 31.700 0.006 0.000 1.356 718 c N 0.989 119.584 118.600 -0.008 0.000 4.235 718 c HA -0.120 4.382 4.570 -0.113 0.000 0.301 718 c C 1.081 175.176 174.090 0.008 0.000 1.409 718 c CA 0.936 57.263 56.329 -0.005 0.000 2.024 718 c CB -3.116 39.390 42.510 -0.005 0.000 1.286 718 c HN 0.516 nan 8.230 nan 0.000 0.746 719 D N -0.455 119.954 120.400 0.014 0.000 2.431 719 D HA 0.178 4.750 4.640 -0.113 0.000 0.213 719 D C 0.571 176.891 176.300 0.034 0.000 1.130 719 D CA 0.780 54.794 54.000 0.023 0.000 0.834 719 D CB 0.042 40.856 40.800 0.023 0.000 0.985 719 D HN 0.706 nan 8.370 nan 0.000 0.504 720 T N -1.659 112.917 114.554 0.037 0.000 2.942 720 T HA 0.723 5.005 4.350 -0.113 0.000 0.289 720 T C 0.023 174.751 174.700 0.047 0.000 1.044 720 T CA -0.995 61.136 62.100 0.053 0.000 1.023 720 T CB 2.216 71.127 68.868 0.072 0.000 1.123 720 T HN 0.233 nan 8.240 nan 0.000 0.512 721 M N -0.051 119.581 119.600 0.053 0.000 2.520 721 M HA 0.589 5.001 4.480 -0.113 0.000 0.280 721 M C -1.248 175.082 176.300 0.050 0.000 1.232 721 M CA -1.064 54.263 55.300 0.046 0.000 0.892 721 M CB 2.412 35.032 32.600 0.033 0.000 1.728 721 M HN 0.669 nan 8.290 nan 0.000 0.475 722 K N 2.530 122.959 120.400 0.047 0.000 2.297 722 K HA 0.569 4.821 4.320 -0.113 0.000 0.286 722 K C -1.040 175.575 176.600 0.024 0.000 1.053 722 K CA -0.562 55.749 56.287 0.041 0.000 0.940 722 K CB 0.927 33.453 32.500 0.044 0.000 1.019 722 K HN 0.677 nan 8.250 nan 0.000 0.475 723 V N 0.897 120.820 119.914 0.015 0.000 2.680 723 V HA 0.873 4.925 4.120 -0.113 0.000 0.309 723 V C 0.128 176.223 176.094 0.001 0.000 1.052 723 V CA 0.024 62.328 62.300 0.006 0.000 0.908 723 V CB 0.758 32.582 31.823 0.002 0.000 1.001 723 V HN 1.081 nan 8.190 nan 0.000 0.431 724 G N 2.272 111.073 108.800 0.002 0.000 2.829 724 G HA2 0.322 4.214 3.960 -0.113 0.000 0.628 724 G HA3 0.322 4.214 3.960 -0.113 0.000 0.628 724 G C 0.237 175.137 174.900 0.001 0.000 1.412 724 G CA -0.088 45.014 45.100 0.004 0.000 0.864 724 G HN 2.079 nan 8.290 nan 0.000 0.544 725 G N -0.743 108.059 108.800 0.004 0.000 2.616 725 G HA2 0.496 4.388 3.960 -0.113 0.000 0.268 725 G HA3 0.496 4.388 3.960 -0.113 0.000 0.268 725 G C 0.346 175.233 174.900 -0.020 0.000 1.213 725 G CA -0.011 45.084 45.100 -0.007 0.000 0.926 725 G HN 0.967 nan 8.290 nan 0.000 0.523 726 N N -0.903 117.770 118.700 -0.046 0.000 2.479 726 N HA 0.096 4.768 4.740 -0.113 0.000 0.257 726 N C 0.673 176.133 175.510 -0.083 0.000 1.232 726 N CA -0.730 52.267 53.050 -0.088 0.000 0.920 726 N CB 1.180 39.598 38.487 -0.116 0.000 1.105 726 N HN 0.145 nan 8.380 nan 0.000 0.444 727 L N 0.712 121.838 121.223 -0.161 0.000 2.375 727 L HA 0.098 4.370 4.340 -0.113 0.000 0.215 727 L C 0.426 177.179 176.870 -0.196 0.000 1.108 727 L CA 1.073 55.821 54.840 -0.155 0.000 0.830 727 L CB -0.709 41.087 42.059 -0.438 0.000 0.959 727 L HN 0.695 nan 8.230 nan 0.000 0.457 728 D N -3.638 116.585 120.400 -0.295 0.000 2.759 728 D HA 0.389 4.961 4.640 -0.113 0.000 0.321 728 D C -0.895 175.283 176.300 -0.204 0.000 1.267 728 D CA -0.687 53.173 54.000 -0.233 0.000 0.933 728 D CB 1.186 41.774 40.800 -0.354 0.000 1.431 728 D HN -0.267 nan 8.370 nan 0.000 0.504 729 S N -0.837 114.763 115.700 -0.167 0.000 2.672 729 S HA 0.652 5.054 4.470 -0.113 0.000 0.291 729 S C -0.780 173.710 174.600 -0.183 0.000 1.145 729 S CA -0.848 57.250 58.200 -0.170 0.000 1.013 729 S CB 1.271 64.397 63.200 -0.124 0.000 1.017 729 S HN 0.474 nan 8.310 nan 0.000 0.487 730 K N 0.842 121.100 120.400 -0.236 0.000 2.234 730 K HA 0.852 5.104 4.320 -0.113 0.000 0.263 730 K C -0.482 175.918 176.600 -0.333 0.000 1.006 730 K CA -1.341 54.794 56.287 -0.254 0.000 0.854 730 K CB 1.173 33.521 32.500 -0.253 0.000 1.497 730 K HN 0.602 nan 8.250 nan 0.000 0.417 731 G N 0.055 108.640 108.800 -0.359 0.000 2.696 731 G HA2 0.548 4.440 3.960 -0.113 0.000 0.295 731 G HA3 0.548 4.440 3.960 -0.113 0.000 0.295 731 G C -1.896 172.761 174.900 -0.406 0.000 1.398 731 G CA -0.466 44.372 45.100 -0.437 0.000 0.920 731 G HN 0.237 nan 8.290 nan 0.000 0.492 732 Y N -0.012 120.002 120.300 -0.478 0.000 2.310 732 Y HA 0.668 5.169 4.550 -0.082 0.000 0.326 732 Y C 0.950 176.579 175.900 -0.451 0.000 1.151 732 Y CA -0.882 56.906 58.100 -0.520 0.000 1.195 732 Y CB 1.958 39.913 38.460 -0.843 0.000 1.210 732 Y HN 0.687 nan 8.280 nan 0.000 0.483 733 G N 2.485 111.393 108.800 0.180 0.000 2.563 733 G HA2 0.572 4.464 3.960 -0.113 0.000 0.302 733 G HA3 0.572 4.464 3.960 -0.113 0.000 0.302 733 G C -1.270 174.006 174.900 0.626 0.000 1.301 733 G CA -0.899 44.459 45.100 0.429 0.000 0.965 733 G HN 0.390 nan 8.290 nan 0.000 0.480 734 I N 1.327 122.200 120.570 0.505 0.000 2.533 734 I HA 0.376 4.478 4.170 -0.113 0.000 0.284 734 I C 0.839 177.036 176.117 0.133 0.000 1.109 734 I CA -0.412 61.042 61.300 0.256 0.000 1.412 734 I CB 0.598 38.679 38.000 0.135 0.000 1.396 734 I HN 0.503 nan 8.210 nan 0.000 0.543 735 A N 5.831 128.626 122.820 -0.041 0.000 2.340 735 A HA 0.870 5.122 4.320 -0.113 0.000 0.331 735 A C 0.064 177.506 177.584 -0.236 0.000 1.140 735 A CA -0.371 51.472 52.037 -0.323 0.000 0.801 735 A CB 1.271 19.913 19.000 -0.597 0.000 1.234 735 A HN 0.792 nan 8.150 nan 0.000 0.469 736 T N -0.531 113.865 114.554 -0.264 0.000 2.896 736 T HA 0.728 5.010 4.350 -0.113 0.000 0.297 736 T C -3.231 171.335 174.700 -0.222 0.000 1.108 736 T CA -2.039 59.942 62.100 -0.197 0.000 1.004 736 T CB 1.466 70.252 68.868 -0.135 0.000 1.159 736 T HN 0.294 nan 8.240 nan 0.000 0.499 737 P HA 0.164 nan 4.420 nan 0.000 0.266 737 P C -0.296 176.911 177.300 -0.155 0.000 1.195 737 P CA -0.334 62.657 63.100 -0.181 0.000 0.768 737 P CB 0.303 31.917 31.700 -0.143 0.000 0.838 738 K N 2.203 122.508 120.400 -0.158 0.000 2.504 738 K HA 0.079 4.332 4.320 -0.113 0.000 0.278 738 K C 1.380 177.929 176.600 -0.086 0.000 1.025 738 K CA 1.404 57.620 56.287 -0.118 0.000 1.093 738 K CB -0.672 31.762 32.500 -0.110 0.000 0.873 738 K HN 0.860 nan 8.250 nan 0.000 0.483 739 G N 1.985 110.745 108.800 -0.066 0.000 2.184 739 G HA2 -0.323 3.569 3.960 -0.113 0.000 0.264 739 G HA3 -0.323 3.569 3.960 -0.113 0.000 0.264 739 G C 0.217 175.087 174.900 -0.049 0.000 0.975 739 G CA 0.516 45.587 45.100 -0.049 0.000 0.642 739 G HN 0.649 nan 8.290 nan 0.000 0.536 740 S N 0.550 116.211 115.700 -0.065 0.000 2.546 740 S HA 0.406 4.808 4.470 -0.113 0.000 0.290 740 S C 2.015 176.586 174.600 -0.047 0.000 1.290 740 S CA 0.956 59.118 58.200 -0.064 0.000 1.069 740 S CB 0.757 63.905 63.200 -0.087 0.000 0.846 740 S HN 1.536 nan 8.310 nan 0.000 0.495 741 S N 5.312 120.988 115.700 -0.041 0.000 2.419 741 S HA -0.088 4.314 4.470 -0.113 0.000 0.233 741 S C 1.789 176.378 174.600 -0.019 0.000 1.016 741 S CA 0.764 58.950 58.200 -0.024 0.000 0.974 741 S CB -0.564 62.624 63.200 -0.021 0.000 0.786 741 S HN 0.751 nan 8.310 nan 0.000 0.492 742 L N 1.353 122.551 121.223 -0.041 0.000 2.191 742 L HA -0.023 4.249 4.340 -0.113 0.000 0.212 742 L C 2.790 179.658 176.870 -0.003 0.000 1.103 742 L CA 1.072 55.890 54.840 -0.037 0.000 0.769 742 L CB -1.135 40.858 42.059 -0.111 0.000 0.908 742 L HN 0.551 nan 8.230 nan 0.000 0.438 743 G N -0.207 108.583 108.800 -0.016 0.000 2.459 743 G HA2 -0.429 3.463 3.960 -0.113 0.000 0.217 743 G HA3 -0.429 3.463 3.960 -0.113 0.000 0.217 743 G C 1.461 176.378 174.900 0.029 0.000 1.183 743 G CA 1.224 46.323 45.100 -0.001 0.000 0.776 743 G HN 0.516 nan 8.290 nan 0.000 0.552 744 N N 1.332 120.048 118.700 0.028 0.000 2.036 744 N HA 0.024 4.696 4.740 -0.113 0.000 0.195 744 N C 2.637 178.185 175.510 0.063 0.000 1.037 744 N CA 2.770 55.844 53.050 0.040 0.000 0.855 744 N CB -0.876 37.630 38.487 0.032 0.000 1.033 744 N HN 0.644 nan 8.380 nan 0.000 0.423 745 A N 0.520 123.385 122.820 0.076 0.000 1.902 745 A HA 0.058 4.310 4.320 -0.113 0.000 0.217 745 A C 2.744 180.414 177.584 0.143 0.000 1.181 745 A CA 2.728 54.836 52.037 0.117 0.000 0.623 745 A CB -0.917 18.160 19.000 0.128 0.000 0.818 745 A HN 1.239 nan 8.150 nan 0.000 0.443 746 V N -1.241 118.747 119.914 0.124 0.000 2.667 746 V HA -0.165 3.887 4.120 -0.113 0.000 0.252 746 V C 1.988 178.126 176.094 0.072 0.000 1.065 746 V CA 2.448 64.817 62.300 0.115 0.000 1.083 746 V CB -1.330 30.560 31.823 0.112 0.000 0.692 746 V HN 0.544 nan 8.190 nan 0.000 0.468 747 N N 1.104 119.847 118.700 0.072 0.000 2.084 747 N HA -0.119 4.553 4.740 -0.113 0.000 0.190 747 N C 1.689 177.225 175.510 0.043 0.000 1.030 747 N CA 2.288 55.378 53.050 0.066 0.000 0.849 747 N CB -0.509 38.017 38.487 0.065 0.000 1.012 747 N HN 0.571 nan 8.380 nan 0.000 0.423 748 L N -0.177 121.077 121.223 0.050 0.000 2.042 748 L HA -0.135 4.137 4.340 -0.113 0.000 0.210 748 L C 2.490 179.320 176.870 -0.067 0.000 1.076 748 L CA 1.218 56.081 54.840 0.038 0.000 0.749 748 L CB -0.800 41.321 42.059 0.104 0.000 0.893 748 L HN 0.257 nan 8.230 nan 0.000 0.432 749 A N 0.044 122.789 122.820 -0.124 0.000 1.892 749 A HA -0.194 4.058 4.320 -0.113 0.000 0.218 749 A C 2.355 179.788 177.584 -0.251 0.000 1.188 749 A CA 2.172 53.951 52.037 -0.430 0.000 0.631 749 A CB -0.970 17.919 19.000 -0.185 0.000 0.822 749 A HN 0.196 nan 8.150 nan 0.000 0.447 750 V N 0.196 120.061 119.914 -0.083 0.000 2.255 750 V HA -0.297 3.755 4.120 -0.113 0.000 0.247 750 V C 2.606 178.697 176.094 -0.004 0.000 1.051 750 V CA 2.134 64.433 62.300 -0.002 0.000 1.018 750 V CB -0.873 31.007 31.823 0.096 0.000 0.641 750 V HN 0.578 nan 8.190 nan 0.000 0.445 751 L N -0.286 120.930 121.223 -0.011 0.000 2.017 751 L HA -0.235 4.037 4.340 -0.113 0.000 0.208 751 L C 2.583 179.436 176.870 -0.029 0.000 1.073 751 L CA 2.175 57.013 54.840 -0.005 0.000 0.745 751 L CB -0.732 41.330 42.059 0.005 0.000 0.894 751 L HN 0.319 nan 8.230 nan 0.000 0.432 752 K N 0.804 121.156 120.400 -0.080 0.000 2.020 752 K HA -0.208 4.044 4.320 -0.113 0.000 0.212 752 K C 2.115 178.669 176.600 -0.078 0.000 1.050 752 K CA 1.613 57.844 56.287 -0.093 0.000 0.929 752 K CB -0.200 32.182 32.500 -0.198 0.000 0.714 752 K HN 0.174 nan 8.250 nan 0.000 0.443 753 L N 0.840 121.999 121.223 -0.106 0.000 2.093 753 L HA -0.172 4.100 4.340 -0.113 0.000 0.208 753 L C 2.447 179.312 176.870 -0.008 0.000 1.085 753 L CA 0.934 55.737 54.840 -0.062 0.000 0.755 753 L CB -0.623 41.389 42.059 -0.079 0.000 0.904 753 L HN 0.350 nan 8.230 nan 0.000 0.435 754 N N 0.686 119.393 118.700 0.012 0.000 2.043 754 N HA -0.216 4.456 4.740 -0.113 0.000 0.193 754 N C 1.724 177.246 175.510 0.020 0.000 1.037 754 N CA 1.627 54.698 53.050 0.036 0.000 0.851 754 N CB 0.017 38.531 38.487 0.045 0.000 1.027 754 N HN 0.340 nan 8.380 nan 0.000 0.422 755 E N -0.254 119.950 120.200 0.008 0.000 2.268 755 E HA -0.147 4.135 4.350 -0.113 0.000 0.195 755 E C 1.600 178.204 176.600 0.008 0.000 0.995 755 E CA 0.411 56.815 56.400 0.007 0.000 0.836 755 E CB -0.046 29.657 29.700 0.004 0.000 0.763 755 E HN 0.505 nan 8.360 nan 0.000 0.491 756 Q N -0.314 119.488 119.800 0.005 0.000 2.432 756 Q HA -0.041 4.231 4.340 -0.113 0.000 0.205 756 Q C 0.964 176.972 176.000 0.012 0.000 0.945 756 Q CA 0.706 56.513 55.803 0.007 0.000 0.924 756 Q CB 0.311 29.049 28.738 0.000 0.000 1.016 756 Q HN 0.356 nan 8.270 nan 0.000 0.503 757 G N 0.526 109.337 108.800 0.018 0.000 2.179 757 G HA2 -0.296 3.596 3.960 -0.113 0.000 0.260 757 G HA3 -0.296 3.596 3.960 -0.113 0.000 0.260 757 G C 0.556 175.476 174.900 0.035 0.000 0.977 757 G CA 0.411 45.526 45.100 0.026 0.000 0.641 757 G HN 0.411 nan 8.290 nan 0.000 0.533 758 L N -0.058 121.181 121.223 0.026 0.000 2.046 758 L HA 0.069 4.341 4.340 -0.113 0.000 0.208 758 L C 2.995 179.895 176.870 0.049 0.000 1.077 758 L CA 1.725 56.580 54.840 0.024 0.000 0.747 758 L CB -0.280 41.777 42.059 -0.004 0.000 0.896 758 L HN 0.433 nan 8.230 nan 0.000 0.432 759 L N -0.864 120.404 121.223 0.075 0.000 2.046 759 L HA -0.251 4.021 4.340 -0.113 0.000 0.208 759 L C 2.161 179.156 176.870 0.209 0.000 1.077 759 L CA 1.131 56.069 54.840 0.164 0.000 0.747 759 L CB -0.770 41.417 42.059 0.214 0.000 0.896 759 L HN 0.293 nan 8.230 nan 0.000 0.432 760 D N 0.172 120.649 120.400 0.128 0.000 2.117 760 D HA -0.182 4.390 4.640 -0.113 0.000 0.198 760 D C 2.119 178.490 176.300 0.119 0.000 0.982 760 D CA 1.093 55.155 54.000 0.104 0.000 0.828 760 D CB -0.017 40.817 40.800 0.057 0.000 0.967 760 D HN 0.244 nan 8.370 nan 0.000 0.464 761 K N 0.203 120.663 120.400 0.101 0.000 2.032 761 K HA -0.151 4.101 4.320 -0.113 0.000 0.209 761 K C 2.012 178.698 176.600 0.143 0.000 1.048 761 K CA 0.698 57.040 56.287 0.091 0.000 0.927 761 K CB -0.052 32.482 32.500 0.056 0.000 0.712 761 K HN -0.048 nan 8.250 nan 0.000 0.441 762 L N 1.796 123.132 121.223 0.188 0.000 2.046 762 L HA -0.153 4.119 4.340 -0.113 0.000 0.208 762 L C 2.320 179.569 176.870 0.632 0.000 1.077 762 L CA 1.662 56.695 54.840 0.322 0.000 0.747 762 L CB -0.691 41.391 42.059 0.038 0.000 0.896 762 L HN 0.143 nan 8.230 nan 0.000 0.432 763 K N -0.269 120.463 120.400 0.555 0.000 2.026 763 K HA -0.137 4.115 4.320 -0.113 0.000 0.208 763 K C 1.835 178.687 176.600 0.420 0.000 1.048 763 K CA 1.137 57.685 56.287 0.434 0.000 0.929 763 K CB -0.164 32.374 32.500 0.064 0.000 0.713 763 K HN 0.385 nan 8.250 nan 0.000 0.439 764 N N 1.133 119.988 118.700 0.258 0.000 2.244 764 N HA -0.165 4.507 4.740 -0.113 0.000 0.183 764 N C 1.736 177.355 175.510 0.181 0.000 1.016 764 N CA 0.854 54.022 53.050 0.196 0.000 0.866 764 N CB -0.104 38.448 38.487 0.108 0.000 0.980 764 N HN 0.302 nan 8.380 nan 0.000 0.430 765 K N -0.132 120.346 120.400 0.130 0.000 2.057 765 K HA -0.114 4.138 4.320 -0.113 0.000 0.206 765 K C 1.313 177.783 176.600 -0.217 0.000 1.050 765 K CA 1.050 57.259 56.287 -0.130 0.000 0.935 765 K CB -0.085 32.242 32.500 -0.289 0.000 0.715 765 K HN 0.177 nan 8.250 nan 0.000 0.439 766 W N -0.951 120.535 121.300 0.311 0.000 3.077 766 W HA 0.098 4.689 4.660 -0.115 0.000 0.266 766 W C 1.742 178.346 176.519 0.140 0.000 1.300 766 W CA -0.737 56.725 57.345 0.195 0.000 1.586 766 W CB 0.209 29.754 29.460 0.142 0.000 1.103 766 W HN 0.172 nan 8.180 nan 0.000 0.652 767 W N -2.178 119.298 121.300 0.292 0.000 3.539 767 W HA -0.009 4.591 4.660 -0.100 0.000 0.233 767 W C 2.710 179.323 176.519 0.157 0.000 0.900 767 W CA 1.130 58.637 57.345 0.270 0.000 2.360 767 W CB -1.288 28.290 29.460 0.196 0.000 1.171 767 W HN -0.170 nan 8.180 nan 0.000 0.627 768 Y N 1.382 121.902 120.300 0.366 0.000 2.163 768 Y HA -0.229 4.253 4.550 -0.113 0.000 0.288 768 Y C 1.936 177.904 175.900 0.113 0.000 1.136 768 Y CA 2.506 60.723 58.100 0.195 0.000 1.147 768 Y CB -1.337 37.212 38.460 0.149 0.000 0.987 768 Y HN -0.061 nan 8.280 nan 0.000 0.509 769 D N 0.132 120.585 120.400 0.087 0.000 2.178 769 D HA -0.028 4.544 4.640 -0.113 0.000 0.201 769 D C 2.103 178.409 176.300 0.011 0.000 0.980 769 D CA 1.989 56.001 54.000 0.020 0.000 0.842 769 D CB -0.352 40.427 40.800 -0.036 0.000 0.948 769 D HN 0.600 nan 8.370 nan 0.000 0.472 770 K N 1.100 121.526 120.400 0.043 0.000 2.525 770 K HA 0.220 4.472 4.320 -0.113 0.000 0.192 770 K C 1.257 177.868 176.600 0.018 0.000 1.029 770 K CA 0.661 56.974 56.287 0.043 0.000 1.029 770 K CB -0.868 31.711 32.500 0.130 0.000 0.814 770 K HN 0.250 nan 8.250 nan 0.000 0.503 771 G N 0.682 109.496 108.800 0.024 0.000 2.340 771 G HA2 0.272 4.164 3.960 -0.113 0.000 0.245 771 G HA3 0.272 4.164 3.960 -0.113 0.000 0.245 771 G C 0.141 175.032 174.900 -0.015 0.000 1.294 771 G CA -0.208 44.891 45.100 -0.001 0.000 0.896 771 G HN 0.579 nan 8.290 nan 0.000 0.522 772 E N 0.761 120.938 120.200 -0.038 0.000 2.583 772 E HA 0.139 4.421 4.350 -0.113 0.000 0.213 772 E C 0.178 176.765 176.600 -0.022 0.000 0.989 772 E CA -0.304 56.078 56.400 -0.029 0.000 0.991 772 E CB 0.596 30.271 29.700 -0.040 0.000 1.040 772 E HN 0.455 nan 8.360 nan 0.000 0.481 773 c N 0.000 118.589 118.600 -0.019 0.000 2.653 773 c HA 0.000 4.502 4.570 -0.113 0.000 0.325 773 c CA 0.000 56.322 56.329 -0.011 0.000 1.963 773 c CB 0.000 42.501 42.510 -0.015 0.000 2.134 773 c HN 0.000 nan 8.230 nan 0.000 0.568