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 1ybw_1_B DATA FIRST_RESID 393 DATA SEQUENCE AcGRRHKKXX XXXXXIIGGS SSLPGSHPWL AAIYIGDSFC AGSLVHTCWV DATA SEQUENCE VSAAHCFSHS PPRDSVSVVL GQHFFNRTTD VTQTFGIEKY IPYTLYSVFN DATA SEQUENCE PSDHDLVLIR LKKKGDRCAT RSQFVQPIcL PEPGSTFPAG HKCQIAGWGH DATA SEQUENCE LDENVSGYSS SLREALVPLV ADHKCSSPEV YGADISPNML CAGYFDCKSD DATA SEQUENCE ACQGDSGGPL ACEKNGVAYL YGIISWGDGC GRLHKPGVYT RVANYVDWIN DATA SEQUENCE DRI 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 A HA 0.000 nan 4.320 nan 0.000 0.244 393 A C 0.000 177.571 177.584 -0.022 0.000 1.274 393 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 393 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 394 c N -1.673 116.900 118.600 -0.044 0.000 3.275 394 c HA 0.828 5.401 4.570 0.004 0.000 0.345 394 c C 1.127 175.133 174.090 -0.139 0.000 1.257 394 c CA -0.064 56.224 56.329 -0.068 0.000 1.203 394 c CB 0.893 43.349 42.510 -0.091 0.000 1.492 394 c HN 3.096 nan 8.230 nan 0.000 0.484 395 G N 1.156 109.859 108.800 -0.162 0.000 2.148 395 G HA2 -0.150 3.813 3.960 0.004 0.000 0.254 395 G HA3 -0.150 3.813 3.960 0.004 0.000 0.254 395 G C -0.137 174.744 174.900 -0.031 0.000 0.981 395 G CA 0.432 45.355 45.100 -0.294 0.000 0.670 395 G HN 1.041 nan 8.290 nan 0.000 0.528 396 R N 0.711 121.261 120.500 0.084 0.000 2.288 396 R HA 0.330 4.673 4.340 0.004 0.000 0.326 396 R C 0.733 177.056 176.300 0.037 0.000 0.959 396 R CA -0.726 55.410 56.100 0.060 0.000 0.834 396 R CB 0.840 31.148 30.300 0.012 0.000 1.157 396 R HN 0.665 nan 8.270 nan 0.000 0.470 397 R N 2.763 123.224 120.500 -0.064 0.000 2.491 397 R HA 0.158 4.501 4.340 0.004 0.000 0.283 397 R C -0.270 175.716 176.300 -0.523 0.000 1.072 397 R CA -0.308 55.527 56.100 -0.442 0.000 1.048 397 R CB 0.247 30.120 30.300 -0.712 0.000 0.983 397 R HN 0.699 nan 8.270 nan 0.000 0.450 398 H N -1.584 117.382 119.070 -0.173 0.000 3.628 398 H HA -0.127 4.431 4.556 0.003 0.000 0.173 398 H C -0.583 174.648 175.328 -0.161 0.000 0.941 398 H CA 0.740 56.661 56.048 -0.213 0.000 1.224 398 H CB -1.169 28.488 29.762 -0.175 0.000 0.992 398 H HN 0.665 nan 8.280 nan 0.000 0.383 399 K N 2.676 123.055 120.400 -0.035 0.000 2.436 399 K HA 0.141 4.463 4.320 0.004 0.000 0.275 399 K C 0.929 177.503 176.600 -0.044 0.000 0.999 399 K CA 0.285 56.558 56.287 -0.023 0.000 0.980 399 K CB 0.980 33.472 32.500 -0.012 0.000 0.919 399 K HN 0.190 nan 8.250 nan 0.000 0.484 409 I N 1.412 122.022 120.570 0.066 0.000 2.707 409 I HA 0.918 5.090 4.170 0.004 0.000 0.309 409 I C 1.191 177.339 176.117 0.052 0.000 1.001 409 I CA -0.021 61.312 61.300 0.055 0.000 1.129 409 I CB 2.100 40.132 38.000 0.053 0.000 1.308 409 I HN 0.790 nan 8.210 nan 0.000 0.466 410 G N 2.510 111.332 108.800 0.037 0.000 2.166 410 G HA2 -0.159 3.803 3.960 0.004 0.000 0.260 410 G HA3 -0.159 3.803 3.960 0.004 0.000 0.260 410 G C 0.296 175.215 174.900 0.032 0.000 0.986 410 G CA 0.269 45.385 45.100 0.027 0.000 0.683 410 G HN 1.360 nan 8.290 nan 0.000 0.527 411 G N -1.009 107.813 108.800 0.036 0.000 2.820 411 G HA2 0.890 4.853 3.960 0.004 0.000 0.291 411 G HA3 0.890 4.853 3.960 0.004 0.000 0.291 411 G C 0.067 174.985 174.900 0.029 0.000 1.323 411 G CA 0.570 45.691 45.100 0.035 0.000 1.055 411 G HN 1.488 nan 8.290 nan 0.000 0.520 412 S N -1.740 113.978 115.700 0.030 0.000 2.715 412 S HA 0.687 5.160 4.470 0.004 0.000 0.307 412 S C -0.211 174.409 174.600 0.033 0.000 1.119 412 S CA -0.574 57.647 58.200 0.035 0.000 0.937 412 S CB 1.639 64.864 63.200 0.041 0.000 1.150 412 S HN 0.591 nan 8.310 nan 0.000 0.521 413 S N 1.853 117.582 115.700 0.050 0.000 2.481 413 S HA 0.432 4.904 4.470 0.004 0.000 0.276 413 S C 0.415 175.064 174.600 0.082 0.000 1.247 413 S CA -0.558 57.680 58.200 0.063 0.000 1.053 413 S CB -0.469 62.790 63.200 0.098 0.000 0.925 413 S HN 0.897 nan 8.310 nan 0.000 0.491 414 S N 5.145 120.891 115.700 0.076 0.000 2.592 414 S HA 0.465 4.938 4.470 0.004 0.000 0.271 414 S C 0.031 174.745 174.600 0.190 0.000 1.326 414 S CA -0.902 57.375 58.200 0.129 0.000 1.024 414 S CB 0.296 63.585 63.200 0.149 0.000 0.921 414 S HN 0.621 nan 8.310 nan 0.000 0.527 415 L N 2.057 123.368 121.223 0.146 0.000 2.397 415 L HA 0.350 4.693 4.340 0.004 0.000 0.271 415 L C -2.163 174.780 176.870 0.121 0.000 1.148 415 L CA -2.177 52.728 54.840 0.109 0.000 0.825 415 L CB 0.048 42.151 42.059 0.074 0.000 1.117 415 L HN 0.472 nan 8.230 nan 0.000 0.456 416 P HA 0.015 nan 4.420 nan 0.000 0.264 416 P C 0.695 178.128 177.300 0.222 0.000 1.183 416 P CA 0.672 63.728 63.100 -0.072 0.000 0.763 416 P CB 0.603 32.138 31.700 -0.276 0.000 0.807 417 G N 2.163 111.141 108.800 0.297 0.000 2.179 417 G HA2 -0.306 3.657 3.960 0.004 0.000 0.260 417 G HA3 -0.306 3.657 3.960 0.004 0.000 0.260 417 G C 1.211 176.039 174.900 -0.121 0.000 0.977 417 G CA 0.489 45.694 45.100 0.176 0.000 0.641 417 G HN 0.474 nan 8.290 nan 0.000 0.533 418 S N -0.088 115.554 115.700 -0.097 0.000 2.481 418 S HA 0.093 4.565 4.470 0.004 0.000 0.231 418 S C 0.774 174.808 174.600 -0.943 0.000 0.996 418 S CA 0.777 58.737 58.200 -0.399 0.000 0.942 418 S CB -0.067 63.007 63.200 -0.209 0.000 0.768 418 S HN 0.715 nan 8.310 nan 0.000 0.520 419 H N 0.326 119.102 119.070 -0.490 0.000 2.429 419 H HA 0.193 4.752 4.556 0.004 0.000 0.231 419 H C -2.261 172.554 175.328 -0.854 0.000 1.416 419 H CA -1.328 54.203 56.048 -0.862 0.000 1.443 419 H CB 0.902 30.379 29.762 -0.475 0.000 1.591 419 H HN 0.208 nan 8.280 nan 0.000 0.507 420 P HA -0.104 nan 4.420 nan 0.000 0.230 420 P C 0.894 178.070 177.300 -0.206 0.000 1.158 420 P CA 0.755 63.604 63.100 -0.418 0.000 0.769 420 P CB -0.042 31.448 31.700 -0.349 0.000 0.807 421 W N -1.031 120.311 121.300 0.070 0.000 2.996 421 W HA 0.342 5.004 4.660 0.003 0.000 0.270 421 W C 0.508 177.084 176.519 0.096 0.000 1.280 421 W CA -0.575 56.811 57.345 0.068 0.000 1.549 421 W CB -1.381 28.101 29.460 0.037 0.000 1.079 421 W HN -0.254 nan 8.180 nan 0.000 0.629 422 L N 2.729 124.006 121.223 0.090 0.000 2.462 422 L HA 0.516 4.858 4.340 0.004 0.000 0.272 422 L C 0.088 177.090 176.870 0.219 0.000 1.166 422 L CA -0.996 53.949 54.840 0.175 0.000 0.880 422 L CB -0.016 42.058 42.059 0.025 0.000 1.142 422 L HN 0.128 nan 8.230 nan 0.000 0.473 423 A N 4.802 127.759 122.820 0.228 0.000 2.325 423 A HA 0.878 5.200 4.320 0.004 0.000 0.333 423 A C -0.496 177.221 177.584 0.222 0.000 1.155 423 A CA -0.214 51.951 52.037 0.214 0.000 0.814 423 A CB 1.086 20.169 19.000 0.139 0.000 1.206 423 A HN 1.127 nan 8.150 nan 0.000 0.482 424 A N 2.026 124.947 122.820 0.168 0.000 2.256 424 A HA 0.642 4.965 4.320 0.004 0.000 0.317 424 A C -0.551 176.848 177.584 -0.309 0.000 1.318 424 A CA -0.284 51.737 52.037 -0.027 0.000 0.894 424 A CB -0.244 18.724 19.000 -0.054 0.000 1.165 424 A HN 0.674 nan 8.150 nan 0.000 0.525 425 I N 2.941 123.100 120.570 -0.685 0.000 2.328 425 I HA 0.229 4.401 4.170 0.004 0.000 0.287 425 I C -1.195 174.509 176.117 -0.687 0.000 1.012 425 I CA -0.403 60.599 61.300 -0.497 0.000 1.195 425 I CB 0.864 38.691 38.000 -0.289 0.000 1.350 425 I HN 0.586 nan 8.210 nan 0.000 0.464 426 Y N 6.857 127.101 120.300 -0.093 0.000 2.454 426 Y HA 0.446 4.998 4.550 0.004 0.000 0.345 426 Y C 0.255 176.133 175.900 -0.037 0.000 0.970 426 Y CA -0.508 57.584 58.100 -0.014 0.000 1.204 426 Y CB 0.530 38.993 38.460 0.005 0.000 1.122 426 Y HN 0.405 nan 8.280 nan 0.000 0.514 427 I N 4.059 124.630 120.570 0.003 0.000 2.310 427 I HA 0.335 4.507 4.170 0.004 0.000 0.287 427 I C 1.126 177.274 176.117 0.052 0.000 1.073 427 I CA -0.206 61.067 61.300 -0.045 0.000 1.216 427 I CB 0.294 38.129 38.000 -0.277 0.000 1.415 427 I HN 0.917 nan 8.210 nan 0.000 0.480 428 G N 5.357 114.209 108.800 0.087 0.000 2.665 428 G HA2 -0.464 3.499 3.960 0.004 0.000 0.326 428 G HA3 -0.464 3.499 3.960 0.004 0.000 0.326 428 G C 0.697 175.664 174.900 0.111 0.000 1.231 428 G CA 1.189 46.344 45.100 0.092 0.000 0.992 428 G HN 0.647 nan 8.290 nan 0.000 0.549 429 D N 0.699 121.159 120.400 0.099 0.000 2.123 429 D HA 0.145 4.787 4.640 0.004 0.000 0.200 429 D C 2.244 178.648 176.300 0.173 0.000 0.976 429 D CA 1.819 55.889 54.000 0.116 0.000 0.831 429 D CB -0.128 40.720 40.800 0.079 0.000 0.974 429 D HN 0.739 nan 8.370 nan 0.000 0.469 430 S N -1.541 114.249 115.700 0.150 0.000 2.652 430 S HA 0.401 4.873 4.470 0.004 0.000 0.267 430 S C -0.315 174.435 174.600 0.250 0.000 1.201 430 S CA -0.889 57.433 58.200 0.204 0.000 0.996 430 S CB 1.093 64.361 63.200 0.113 0.000 1.054 430 S HN 0.202 nan 8.310 nan 0.000 0.561 431 F N -1.423 118.567 119.950 0.066 0.000 2.613 431 F HA 0.694 5.223 4.527 0.004 0.000 0.310 431 F C -1.220 174.555 175.800 -0.042 0.000 1.085 431 F CA -0.610 57.347 58.000 -0.072 0.000 0.945 431 F CB 1.607 40.513 39.000 -0.157 0.000 1.298 431 F HN 0.925 nan 8.300 nan 0.000 0.455 432 C N 2.336 120.897 119.300 -1.231 0.000 3.312 432 C HA 0.896 5.359 4.460 0.004 0.000 0.332 432 C C -0.513 173.867 174.990 -1.016 0.000 1.340 432 C CA -0.478 58.074 59.018 -0.776 0.000 1.265 432 C CB 1.130 28.614 27.740 -0.427 0.000 1.563 432 C HN 1.139 nan 8.230 nan 0.000 0.471 433 A N 0.590 123.169 122.820 -0.402 0.000 2.344 433 A HA 1.058 5.380 4.320 0.004 0.000 0.307 433 A C -0.081 177.464 177.584 -0.065 0.000 1.151 433 A CA 0.214 52.152 52.037 -0.165 0.000 0.842 433 A CB 1.381 20.462 19.000 0.134 0.000 1.350 433 A HN 1.871 nan 8.150 nan 0.000 0.459 434 G N -1.343 107.474 108.800 0.028 0.000 2.606 434 G HA2 0.558 4.520 3.960 0.004 0.000 0.300 434 G HA3 0.558 4.520 3.960 0.004 0.000 0.300 434 G C -1.289 173.683 174.900 0.119 0.000 1.360 434 G CA -0.223 44.906 45.100 0.048 0.000 0.783 434 G HN 0.963 nan 8.290 nan 0.000 0.484 435 S N -0.640 115.132 115.700 0.121 0.000 2.502 435 S HA 0.490 4.963 4.470 0.004 0.000 0.304 435 S C -0.699 174.003 174.600 0.170 0.000 1.097 435 S CA -0.454 57.858 58.200 0.187 0.000 1.045 435 S CB 1.690 64.977 63.200 0.144 0.000 1.019 435 S HN 0.696 nan 8.310 nan 0.000 0.481 436 L N 4.982 126.341 121.223 0.227 0.000 2.385 436 L HA 0.291 4.634 4.340 0.004 0.000 0.281 436 L C 0.798 177.768 176.870 0.166 0.000 1.106 436 L CA 0.272 55.224 54.840 0.187 0.000 0.856 436 L CB 0.588 42.762 42.059 0.192 0.000 1.186 436 L HN 0.631 nan 8.230 nan 0.000 0.453 437 V N 1.753 121.760 119.914 0.155 0.000 3.661 437 V HA 0.363 4.485 4.120 0.004 0.000 0.271 437 V C 0.297 176.504 176.094 0.189 0.000 1.315 437 V CA 0.123 62.495 62.300 0.120 0.000 1.072 437 V CB -0.620 31.253 31.823 0.082 0.000 0.830 437 V HN 0.882 nan 8.190 nan 0.000 0.443 438 H N 0.246 119.385 119.070 0.114 0.000 3.094 438 H HA 0.195 4.754 4.556 0.005 0.000 0.346 438 H C 0.901 176.299 175.328 0.116 0.000 1.238 438 H CA 0.539 56.666 56.048 0.131 0.000 1.209 438 H CB 2.305 32.190 29.762 0.204 0.000 1.911 438 H HN 0.179 nan 8.280 nan 0.000 0.540 439 T N -0.258 114.143 114.554 -0.254 0.000 2.918 439 T HA -0.105 4.248 4.350 0.004 0.000 0.271 439 T C 1.402 176.078 174.700 -0.040 0.000 1.104 439 T CA 1.669 63.691 62.100 -0.130 0.000 1.114 439 T CB -0.637 68.122 68.868 -0.182 0.000 0.855 439 T HN 0.447 nan 8.240 nan 0.000 0.518 440 C N -0.763 118.715 119.300 0.297 0.000 3.183 440 C HA 0.489 4.952 4.460 0.004 0.000 0.285 440 C C -0.229 174.582 174.990 -0.300 0.000 1.313 440 C CA -1.531 57.457 59.018 -0.050 0.000 1.711 440 C CB -1.008 26.686 27.740 -0.077 0.000 2.135 440 C HN 0.676 nan 8.230 nan 0.000 0.651 441 W N -0.055 121.291 121.300 0.077 0.000 2.883 441 W HA 0.638 5.299 4.660 0.003 0.000 0.335 441 W C -0.862 175.656 176.519 -0.001 0.000 1.083 441 W CA -0.555 56.786 57.345 -0.006 0.000 1.233 441 W CB 0.904 30.337 29.460 -0.046 0.000 1.412 441 W HN -0.367 nan 8.180 nan 0.000 0.490 442 V N 3.328 123.381 119.914 0.231 0.000 2.555 442 V HA 0.542 4.665 4.120 0.004 0.000 0.302 442 V C -0.556 175.610 176.094 0.120 0.000 1.038 442 V CA -1.161 61.223 62.300 0.140 0.000 0.887 442 V CB 1.728 33.595 31.823 0.073 0.000 0.991 442 V HN 0.297 nan 8.190 nan 0.000 0.434 443 V N 3.595 123.558 119.914 0.083 0.000 2.398 443 V HA 0.697 4.819 4.120 0.004 0.000 0.286 443 V C 0.178 176.266 176.094 -0.010 0.000 1.026 443 V CA 0.213 62.531 62.300 0.030 0.000 0.868 443 V CB 1.548 33.384 31.823 0.022 0.000 0.982 443 V HN 0.985 nan 8.190 nan 0.000 0.443 444 S N 3.468 119.129 115.700 -0.064 0.000 2.851 444 S HA 0.878 5.351 4.470 0.004 0.000 0.313 444 S C -0.530 173.966 174.600 -0.173 0.000 1.163 444 S CA 0.010 58.159 58.200 -0.085 0.000 0.850 444 S CB 1.806 64.996 63.200 -0.017 0.000 1.245 444 S HN 1.061 nan 8.310 nan 0.000 0.558 445 A N 0.817 123.501 122.820 -0.227 0.000 2.301 445 A HA 0.713 5.035 4.320 0.004 0.000 0.298 445 A C 1.196 178.539 177.584 -0.402 0.000 1.185 445 A CA 0.153 51.954 52.037 -0.392 0.000 0.830 445 A CB 0.264 18.908 19.000 -0.594 0.000 1.112 445 A HN 1.292 nan 8.150 nan 0.000 0.508 446 A N 1.858 124.375 122.820 -0.505 0.000 1.883 446 A HA -0.206 4.116 4.320 0.004 0.000 0.217 446 A C 1.882 179.232 177.584 -0.390 0.000 1.186 446 A CA 1.952 53.633 52.037 -0.594 0.000 0.624 446 A CB -1.219 16.983 19.000 -1.330 0.000 0.822 446 A HN 1.141 nan 8.150 nan 0.000 0.444 447 H N -1.257 117.592 119.070 -0.369 0.000 2.460 447 H HA -0.166 4.393 4.556 0.004 0.000 0.297 447 H C 1.766 177.067 175.328 -0.045 0.000 1.103 447 H CA 1.534 57.510 56.048 -0.121 0.000 1.292 447 H CB -0.912 28.633 29.762 -0.362 0.000 1.376 447 H HN 0.436 nan 8.280 nan 0.000 0.531 448 C N 0.345 119.407 119.300 -0.396 0.000 2.466 448 C HA -0.009 4.453 4.460 0.004 0.000 0.283 448 C C 1.329 175.980 174.990 -0.565 0.000 1.472 448 C CA 0.395 59.193 59.018 -0.366 0.000 1.765 448 C CB -1.663 25.768 27.740 -0.514 0.000 1.724 448 C HN 0.507 nan 8.230 nan 0.000 0.560 449 F N -0.882 118.904 119.950 -0.275 0.000 2.798 449 F HA 0.126 4.655 4.527 0.004 0.000 0.328 449 F C 2.053 177.659 175.800 -0.324 0.000 1.098 449 F CA -0.004 57.704 58.000 -0.487 0.000 1.172 449 F CB -0.826 37.742 39.000 -0.721 0.000 1.072 449 F HN -0.117 nan 8.300 nan 0.000 0.555 450 S N 0.291 116.058 115.700 0.113 0.000 2.406 450 S HA -0.310 4.163 4.470 0.004 0.000 0.242 450 S C 1.856 176.538 174.600 0.137 0.000 1.079 450 S CA 2.312 60.640 58.200 0.214 0.000 1.133 450 S CB -0.829 62.556 63.200 0.308 0.000 1.005 450 S HN 0.621 nan 8.310 nan 0.000 0.443 451 H N 1.702 120.826 119.070 0.089 0.000 2.566 451 H HA 0.211 4.770 4.556 0.004 0.000 0.277 451 H C 0.367 175.755 175.328 0.100 0.000 1.046 451 H CA 0.819 56.912 56.048 0.074 0.000 1.172 451 H CB -1.419 28.369 29.762 0.045 0.000 1.319 451 H HN 0.382 nan 8.280 nan 0.000 0.621 452 S N 0.487 116.107 115.700 -0.133 0.000 3.254 452 S HA -0.128 4.345 4.470 0.004 0.000 0.327 452 S C -2.223 172.408 174.600 0.051 0.000 0.892 452 S CA 0.145 58.381 58.200 0.060 0.000 1.357 452 S CB -1.519 61.786 63.200 0.177 0.000 1.022 452 S HN 0.620 nan 8.310 nan 0.000 0.524 453 P HA 0.449 nan 4.420 nan 0.000 0.276 453 P C -2.643 174.774 177.300 0.195 0.000 1.244 453 P CA -1.826 61.304 63.100 0.049 0.000 0.801 453 P CB -0.163 31.499 31.700 -0.062 0.000 1.006 454 P HA 0.232 nan 4.420 nan 0.000 0.271 454 P C 1.190 178.597 177.300 0.178 0.000 1.220 454 P CA -0.129 63.061 63.100 0.150 0.000 0.768 454 P CB 0.431 32.193 31.700 0.104 0.000 0.848 455 R N 2.575 123.182 120.500 0.178 0.000 2.162 455 R HA -0.224 4.118 4.340 0.004 0.000 0.245 455 R C 1.356 177.740 176.300 0.139 0.000 1.129 455 R CA 2.294 58.499 56.100 0.175 0.000 0.940 455 R CB -0.836 29.512 30.300 0.081 0.000 0.875 455 R HN 0.659 nan 8.270 nan 0.000 0.437 456 D N 0.103 120.559 120.400 0.094 0.000 2.411 456 D HA -0.100 4.543 4.640 0.004 0.000 0.226 456 D C 0.963 177.310 176.300 0.079 0.000 0.988 456 D CA 1.175 55.219 54.000 0.074 0.000 0.938 456 D CB -0.096 40.735 40.800 0.052 0.000 0.883 456 D HN 0.338 nan 8.370 nan 0.000 0.525 457 S N -0.517 115.242 115.700 0.098 0.000 2.540 457 S HA 0.213 4.685 4.470 0.004 0.000 0.218 457 S C 0.518 175.179 174.600 0.101 0.000 0.977 457 S CA -0.590 57.664 58.200 0.090 0.000 0.918 457 S CB 0.374 63.629 63.200 0.092 0.000 0.806 457 S HN 0.041 nan 8.310 nan 0.000 0.496 458 V N 1.596 121.585 119.914 0.124 0.000 2.459 458 V HA 0.722 4.845 4.120 0.004 0.000 0.295 458 V C -0.171 176.010 176.094 0.145 0.000 1.029 458 V CA -0.518 61.866 62.300 0.141 0.000 0.874 458 V CB 1.444 33.393 31.823 0.210 0.000 0.985 458 V HN 0.333 nan 8.190 nan 0.000 0.438 459 S N 3.200 118.999 115.700 0.166 0.000 2.538 459 S HA 0.790 5.263 4.470 0.004 0.000 0.288 459 S C -1.085 173.649 174.600 0.222 0.000 1.108 459 S CA -0.441 57.870 58.200 0.185 0.000 0.971 459 S CB 1.777 65.074 63.200 0.162 0.000 1.041 459 S HN 0.485 nan 8.310 nan 0.000 0.483 460 V N 4.735 124.780 119.914 0.220 0.000 2.444 460 V HA 0.563 4.686 4.120 0.004 0.000 0.294 460 V C -0.673 175.590 176.094 0.281 0.000 1.022 460 V CA -0.653 61.774 62.300 0.211 0.000 0.850 460 V CB 1.642 33.564 31.823 0.165 0.000 0.992 460 V HN 0.699 nan 8.190 nan 0.000 0.426 461 V N 6.467 126.530 119.914 0.248 0.000 2.409 461 V HA 0.514 4.636 4.120 0.004 0.000 0.291 461 V C -0.146 176.089 176.094 0.234 0.000 1.020 461 V CA -0.468 61.972 62.300 0.233 0.000 0.848 461 V CB 1.564 33.503 31.823 0.193 0.000 0.990 461 V HN 0.642 nan 8.190 nan 0.000 0.430 462 L N 3.410 124.792 121.223 0.265 0.000 2.344 462 L HA 0.736 5.079 4.340 0.004 0.000 0.272 462 L C 1.312 178.308 176.870 0.210 0.000 1.035 462 L CA -0.157 54.830 54.840 0.245 0.000 0.807 462 L CB 1.428 43.649 42.059 0.270 0.000 1.237 462 L HN 0.881 nan 8.230 nan 0.000 0.442 463 G N 1.141 110.065 108.800 0.207 0.000 2.153 463 G HA2 -0.310 3.653 3.960 0.004 0.000 0.252 463 G HA3 -0.310 3.653 3.960 0.004 0.000 0.252 463 G C 0.108 175.113 174.900 0.176 0.000 0.994 463 G CA 0.425 45.648 45.100 0.204 0.000 0.698 463 G HN 0.686 nan 8.290 nan 0.000 0.521 464 Q N -0.930 119.010 119.800 0.233 0.000 2.293 464 Q HA 0.580 4.922 4.340 0.004 0.000 0.251 464 Q C 0.982 177.213 176.000 0.386 0.000 0.930 464 Q CA -0.130 55.812 55.803 0.232 0.000 0.893 464 Q CB 0.645 29.477 28.738 0.156 0.000 1.215 464 Q HN 0.584 nan 8.270 nan 0.000 0.425 465 H N 2.694 121.848 119.070 0.139 0.000 2.317 465 H HA 0.282 4.841 4.556 0.004 0.000 0.291 465 H C -0.651 174.761 175.328 0.139 0.000 0.999 465 H CA 0.201 56.268 56.048 0.032 0.000 1.336 465 H CB 0.333 29.863 29.762 -0.387 0.000 1.485 465 H HN 0.537 nan 8.280 nan 0.000 0.597 466 F N 1.161 121.265 119.950 0.256 0.000 2.412 466 F HA 0.120 4.650 4.527 0.004 0.000 0.348 466 F C 1.148 176.948 175.800 0.001 0.000 1.102 466 F CA -0.501 57.601 58.000 0.171 0.000 1.196 466 F CB 0.154 39.241 39.000 0.144 0.000 1.144 466 F HN 0.169 nan 8.300 nan 0.000 0.541 467 F N 2.472 122.386 119.950 -0.061 0.000 2.132 467 F HA -0.384 4.146 4.527 0.005 0.000 0.294 467 F C 1.827 177.361 175.800 -0.444 0.000 1.157 467 F CA 2.347 60.011 58.000 -0.560 0.000 1.258 467 F CB -0.274 38.506 39.000 -0.365 0.000 0.927 467 F HN 0.467 nan 8.300 nan 0.000 0.535 468 N N 0.624 118.955 118.700 -0.616 0.000 2.467 468 N HA 0.150 4.893 4.740 0.004 0.000 0.278 468 N C -1.134 174.193 175.510 -0.304 0.000 1.306 468 N CA -0.045 52.619 53.050 -0.643 0.000 0.905 468 N CB -0.065 38.114 38.487 -0.514 0.000 1.236 468 N HN 0.199 nan 8.380 nan 0.000 0.509 469 R N 0.121 120.517 120.500 -0.174 0.000 2.393 469 R HA 0.338 4.680 4.340 0.004 0.000 0.310 469 R C -0.223 176.050 176.300 -0.045 0.000 0.968 469 R CA -0.388 55.682 56.100 -0.050 0.000 0.867 469 R CB 1.374 31.736 30.300 0.104 0.000 1.124 469 R HN 0.201 nan 8.270 nan 0.000 0.450 470 T N -0.459 114.061 114.554 -0.058 0.000 2.907 470 T HA 0.536 4.888 4.350 0.004 0.000 0.284 470 T C 0.402 175.088 174.700 -0.023 0.000 1.004 470 T CA -0.455 61.614 62.100 -0.052 0.000 1.063 470 T CB 1.976 70.796 68.868 -0.080 0.000 0.992 470 T HN 0.387 nan 8.240 nan 0.000 0.483 471 T N 1.224 115.762 114.554 -0.028 0.000 2.598 471 T HA 0.379 4.732 4.350 0.004 0.000 0.254 471 T C 0.287 174.958 174.700 -0.048 0.000 0.889 471 T CA -0.319 61.761 62.100 -0.033 0.000 1.091 471 T CB 0.656 69.491 68.868 -0.055 0.000 1.437 471 T HN 0.766 nan 8.240 nan 0.000 0.542 472 D N 0.210 120.574 120.400 -0.061 0.000 2.360 472 D HA 0.082 4.724 4.640 0.004 0.000 0.210 472 D C 1.504 177.773 176.300 -0.051 0.000 1.047 472 D CA 0.051 54.022 54.000 -0.049 0.000 0.854 472 D CB -0.083 40.693 40.800 -0.040 0.000 0.936 472 D HN 0.293 nan 8.370 nan 0.000 0.514 473 V N -2.350 117.507 119.914 -0.095 0.000 3.645 473 V HA 0.220 4.342 4.120 0.004 0.000 0.275 473 V C 0.778 176.864 176.094 -0.014 0.000 1.356 473 V CA 0.255 62.507 62.300 -0.080 0.000 1.051 473 V CB -0.684 30.940 31.823 -0.331 0.000 0.828 473 V HN 0.187 nan 8.190 nan 0.000 0.441 474 T N 0.283 114.823 114.554 -0.024 0.000 2.899 474 T HA 0.586 4.938 4.350 0.004 0.000 0.295 474 T C -0.334 174.373 174.700 0.013 0.000 1.033 474 T CA -0.223 61.889 62.100 0.020 0.000 1.084 474 T CB 1.317 70.187 68.868 0.003 0.000 0.979 474 T HN 0.574 nan 8.240 nan 0.000 0.532 475 Q N 1.185 121.018 119.800 0.054 0.000 2.303 475 Q HA 0.453 4.795 4.340 0.004 0.000 0.267 475 Q C -0.529 175.434 176.000 -0.062 0.000 1.011 475 Q CA -0.719 55.063 55.803 -0.035 0.000 0.740 475 Q CB 2.022 30.852 28.738 0.153 0.000 1.250 475 Q HN 0.926 nan 8.270 nan 0.000 0.458 476 T N -0.203 114.190 114.554 -0.267 0.000 2.824 476 T HA 0.762 5.115 4.350 0.004 0.000 0.280 476 T C -0.722 173.753 174.700 -0.375 0.000 0.995 476 T CA -0.293 61.727 62.100 -0.133 0.000 1.009 476 T CB 0.527 69.352 68.868 -0.072 0.000 0.955 476 T HN 0.266 nan 8.240 nan 0.000 0.452 477 F N 1.007 120.973 119.950 0.026 0.000 2.593 477 F HA 0.747 5.275 4.527 0.002 0.000 0.320 477 F C 0.932 176.744 175.800 0.020 0.000 1.060 477 F CA -0.901 57.108 58.000 0.014 0.000 0.940 477 F CB 1.815 40.818 39.000 0.006 0.000 1.268 477 F HN 0.953 nan 8.300 nan 0.000 0.475 478 G N 0.333 109.257 108.800 0.207 0.000 2.537 478 G HA2 0.683 4.646 3.960 0.004 0.000 0.297 478 G HA3 0.683 4.646 3.960 0.004 0.000 0.297 478 G C -0.938 174.035 174.900 0.120 0.000 1.310 478 G CA -0.744 44.433 45.100 0.128 0.000 1.027 478 G HN 0.787 nan 8.290 nan 0.000 0.505 479 I N -3.871 116.746 120.570 0.078 0.000 2.892 479 I HA 0.584 4.757 4.170 0.004 0.000 0.306 479 I C 0.237 176.345 176.117 -0.015 0.000 1.078 479 I CA -0.972 60.344 61.300 0.027 0.000 1.032 479 I CB 2.655 40.697 38.000 0.070 0.000 1.229 479 I HN 0.364 nan 8.210 nan 0.000 0.435 480 E N 2.291 122.437 120.200 -0.090 0.000 2.102 480 E HA 0.069 4.422 4.350 0.004 0.000 0.190 480 E C 0.009 176.539 176.600 -0.116 0.000 0.971 480 E CA 0.975 57.310 56.400 -0.108 0.000 0.821 480 E CB 0.208 29.805 29.700 -0.170 0.000 0.777 480 E HN 0.664 nan 8.360 nan 0.000 0.460 481 K N -0.226 120.091 120.400 -0.137 0.000 2.736 481 K HA 0.099 4.422 4.320 0.004 0.000 0.290 481 K C -1.761 174.762 176.600 -0.128 0.000 1.033 481 K CA -0.712 55.459 56.287 -0.194 0.000 0.852 481 K CB 0.289 32.660 32.500 -0.215 0.000 1.494 481 K HN -0.051 nan 8.250 nan 0.000 0.378 482 Y N -0.243 119.988 120.300 -0.116 0.000 2.350 482 Y HA 0.719 5.272 4.550 0.004 0.000 0.338 482 Y C -0.357 175.469 175.900 -0.123 0.000 0.961 482 Y CA -1.289 56.680 58.100 -0.218 0.000 1.100 482 Y CB 1.270 39.400 38.460 -0.550 0.000 1.179 482 Y HN 0.402 nan 8.280 nan 0.000 0.454 483 I N 6.555 127.182 120.570 0.095 0.000 2.359 483 I HA 0.339 4.512 4.170 0.004 0.000 0.284 483 I C -2.403 173.833 176.117 0.198 0.000 1.018 483 I CA -2.285 59.097 61.300 0.137 0.000 1.173 483 I CB 1.721 39.812 38.000 0.152 0.000 1.326 483 I HN 0.433 nan 8.210 nan 0.000 0.462 484 P HA 0.009 nan 4.420 nan 0.000 0.277 484 P C -0.727 176.648 177.300 0.125 0.000 1.240 484 P CA -0.354 62.787 63.100 0.068 0.000 0.798 484 P CB 0.769 32.499 31.700 0.050 0.000 0.979 485 Y N 2.018 122.170 120.300 -0.247 0.000 2.895 485 Y HA -0.138 4.415 4.550 0.004 0.000 0.334 485 Y C 1.733 177.491 175.900 -0.237 0.000 1.261 485 Y CA 1.194 58.905 58.100 -0.649 0.000 1.560 485 Y CB -0.363 37.678 38.460 -0.698 0.000 1.253 485 Y HN 0.407 nan 8.280 nan 0.000 0.582 486 T N 5.421 119.499 114.554 -0.793 0.000 2.653 486 T HA -0.249 4.104 4.350 0.004 0.000 0.268 486 T C 1.777 176.255 174.700 -0.370 0.000 1.035 486 T CA 2.026 63.879 62.100 -0.411 0.000 1.154 486 T CB -0.293 68.388 68.868 -0.313 0.000 0.862 486 T HN 0.675 nan 8.240 nan 0.000 0.441 487 L N -0.029 120.814 121.223 -0.633 0.000 2.675 487 L HA 0.186 4.528 4.340 0.004 0.000 0.239 487 L C 0.410 177.322 176.870 0.070 0.000 1.151 487 L CA -0.186 54.515 54.840 -0.232 0.000 0.905 487 L CB -0.558 41.308 42.059 -0.323 0.000 1.057 487 L HN 0.280 nan 8.230 nan 0.000 0.435 488 Y N 1.542 121.851 120.300 0.014 0.000 2.335 488 Y HA 0.247 4.799 4.550 0.005 0.000 0.331 488 Y C 0.500 176.451 175.900 0.085 0.000 1.094 488 Y CA -0.904 57.268 58.100 0.121 0.000 1.253 488 Y CB 0.834 39.349 38.460 0.092 0.000 1.203 488 Y HN 0.068 nan 8.280 nan 0.000 0.508 489 S N 4.043 119.406 115.700 -0.562 0.000 2.547 489 S HA 0.364 4.836 4.470 0.004 0.000 0.281 489 S C 0.429 174.686 174.600 -0.572 0.000 1.118 489 S CA -0.380 57.596 58.200 -0.373 0.000 0.947 489 S CB 0.987 64.159 63.200 -0.045 0.000 1.053 489 S HN 0.809 nan 8.310 nan 0.000 0.482 490 V N -0.647 118.963 119.914 -0.507 0.000 2.469 490 V HA -0.107 4.016 4.120 0.004 0.000 0.251 490 V C 1.633 177.475 176.094 -0.421 0.000 1.064 490 V CA 1.455 63.477 62.300 -0.464 0.000 1.066 490 V CB -1.576 29.929 31.823 -0.531 0.000 0.667 490 V HN 0.808 nan 8.190 nan 0.000 0.461 491 F N 1.200 121.120 119.950 -0.050 0.000 2.722 491 F HA 0.220 4.750 4.527 0.004 0.000 0.298 491 F C 1.262 177.042 175.800 -0.033 0.000 1.175 491 F CA 0.724 58.708 58.000 -0.026 0.000 1.462 491 F CB -0.605 38.385 39.000 -0.018 0.000 1.111 491 F HN 0.381 nan 8.300 nan 0.000 0.592 492 N N -0.405 118.300 118.700 0.008 0.000 2.884 492 N HA 0.124 4.866 4.740 0.004 0.000 0.211 492 N C -2.507 172.952 175.510 -0.085 0.000 1.442 492 N CA -0.913 52.141 53.050 0.006 0.000 0.757 492 N CB 0.757 39.259 38.487 0.024 0.000 1.461 492 N HN -0.160 nan 8.380 nan 0.000 0.557 493 P HA 0.102 nan 4.420 nan 0.000 0.230 493 P C 0.960 178.486 177.300 0.375 0.000 1.158 493 P CA 0.678 63.891 63.100 0.189 0.000 0.769 493 P CB 0.575 32.525 31.700 0.416 0.000 0.807 494 S N -1.126 114.756 115.700 0.303 0.000 2.406 494 S HA -0.010 4.463 4.470 0.004 0.000 0.224 494 S C 0.845 175.504 174.600 0.097 0.000 1.030 494 S CA 0.463 58.822 58.200 0.266 0.000 0.958 494 S CB -0.557 62.822 63.200 0.298 0.000 0.811 494 S HN 0.194 nan 8.310 nan 0.000 0.489 495 D N 0.033 120.459 120.400 0.043 0.000 2.283 495 D HA 0.203 4.846 4.640 0.004 0.000 0.248 495 D C -0.063 176.249 176.300 0.021 0.000 1.072 495 D CA -0.021 53.916 54.000 -0.105 0.000 0.929 495 D CB 0.269 40.909 40.800 -0.267 0.000 1.182 495 D HN 0.161 nan 8.370 nan 0.000 0.433 496 H N 0.584 119.713 119.070 0.099 0.000 2.820 496 H HA -0.199 4.359 4.556 0.004 0.000 0.295 496 H C -0.567 174.735 175.328 -0.043 0.000 1.187 496 H CA 0.785 56.843 56.048 0.017 0.000 1.144 496 H CB -1.625 28.300 29.762 0.272 0.000 1.354 496 H HN 0.413 nan 8.280 nan 0.000 0.395 497 D N 0.961 121.336 120.400 -0.042 0.000 2.441 497 D HA 0.375 5.017 4.640 0.004 0.000 0.243 497 D C 0.277 176.338 176.300 -0.399 0.000 1.257 497 D CA 0.077 53.929 54.000 -0.246 0.000 1.027 497 D CB -0.316 40.365 40.800 -0.198 0.000 1.084 497 D HN 0.440 nan 8.370 nan 0.000 0.514 498 L N 3.221 124.154 121.223 -0.483 0.000 2.614 498 L HA 0.452 4.795 4.340 0.004 0.000 0.264 498 L C -1.901 174.764 176.870 -0.342 0.000 0.940 498 L CA -0.629 53.945 54.840 -0.443 0.000 0.903 498 L CB 1.715 43.380 42.059 -0.657 0.000 1.306 498 L HN -0.000 nan 8.230 nan 0.000 0.410 499 V N 5.307 125.064 119.914 -0.262 0.000 2.823 499 V HA 0.653 4.776 4.120 0.004 0.000 0.312 499 V C -1.435 174.607 176.094 -0.088 0.000 1.072 499 V CA -0.591 61.592 62.300 -0.195 0.000 0.937 499 V CB 2.264 33.855 31.823 -0.386 0.000 1.013 499 V HN 0.671 nan 8.190 nan 0.000 0.430 500 L N 6.551 127.798 121.223 0.038 0.000 2.313 500 L HA 0.670 5.013 4.340 0.004 0.000 0.283 500 L C -0.564 176.396 176.870 0.149 0.000 1.013 500 L CA 0.026 54.948 54.840 0.137 0.000 0.816 500 L CB 1.380 43.548 42.059 0.181 0.000 1.236 500 L HN 0.579 nan 8.230 nan 0.000 0.419 501 I N 4.719 125.384 120.570 0.158 0.000 2.433 501 I HA 0.488 4.660 4.170 0.004 0.000 0.292 501 I C -0.086 176.031 176.117 0.000 0.000 1.001 501 I CA -0.797 60.535 61.300 0.054 0.000 1.119 501 I CB 1.555 39.537 38.000 -0.029 0.000 1.289 501 I HN 0.403 nan 8.210 nan 0.000 0.438 502 R N 7.062 127.390 120.500 -0.288 0.000 2.215 502 R HA 0.476 4.818 4.340 0.004 0.000 0.336 502 R C -0.817 175.185 176.300 -0.496 0.000 0.996 502 R CA -0.722 54.856 56.100 -0.870 0.000 0.847 502 R CB 0.663 30.256 30.300 -1.178 0.000 1.127 502 R HN 0.639 nan 8.270 nan 0.000 0.465 503 L N 3.173 124.119 121.223 -0.461 0.000 2.483 503 L HA 0.148 4.490 4.340 0.004 0.000 0.276 503 L C 1.050 177.790 176.870 -0.217 0.000 1.213 503 L CA 0.368 55.030 54.840 -0.296 0.000 0.843 503 L CB 0.201 41.979 42.059 -0.468 0.000 1.107 503 L HN 0.303 nan 8.230 nan 0.000 0.487 504 K N 2.853 123.225 120.400 -0.046 0.000 2.276 504 K HA 0.185 4.507 4.320 0.004 0.000 0.283 504 K C -0.384 176.267 176.600 0.086 0.000 1.044 504 K CA -0.533 55.755 56.287 0.001 0.000 0.944 504 K CB 0.709 33.236 32.500 0.045 0.000 1.012 504 K HN 0.421 nan 8.250 nan 0.000 0.472 505 K N 3.271 123.693 120.400 0.038 0.000 2.326 505 K HA 0.075 4.397 4.320 0.004 0.000 0.275 505 K C -0.480 176.186 176.600 0.111 0.000 1.018 505 K CA 0.237 56.574 56.287 0.083 0.000 0.962 505 K CB 0.734 33.251 32.500 0.029 0.000 0.953 505 K HN 0.385 nan 8.250 nan 0.000 0.475 506 K N 1.316 121.805 120.400 0.149 0.000 2.389 506 K HA 0.173 4.496 4.320 0.004 0.000 0.261 506 K C -0.004 176.629 176.600 0.054 0.000 1.014 506 K CA -0.311 56.020 56.287 0.074 0.000 0.920 506 K CB 1.533 34.045 32.500 0.021 0.000 1.149 506 K HN 0.899 nan 8.250 nan 0.000 0.444 507 G N 3.362 112.180 108.800 0.030 0.000 2.295 507 G HA2 -0.302 3.660 3.960 0.004 0.000 0.287 507 G HA3 -0.302 3.660 3.960 0.004 0.000 0.287 507 G C 0.080 174.999 174.900 0.031 0.000 1.055 507 G CA 0.642 45.756 45.100 0.023 0.000 0.922 507 G HN 0.971 nan 8.290 nan 0.000 0.503 508 D N -2.574 117.845 120.400 0.032 0.000 2.708 508 D HA -0.210 4.433 4.640 0.004 0.000 0.236 508 D C 1.371 177.695 176.300 0.040 0.000 1.146 508 D CA 2.135 56.152 54.000 0.029 0.000 0.662 508 D CB -0.229 40.583 40.800 0.021 0.000 1.059 508 D HN 0.830 nan 8.370 nan 0.000 0.428 509 R N -0.655 119.882 120.500 0.061 0.000 2.580 509 R HA 0.597 4.939 4.340 0.004 0.000 0.169 509 R C 0.629 176.978 176.300 0.081 0.000 1.399 509 R CA 1.208 57.352 56.100 0.073 0.000 1.206 509 R CB 0.029 30.382 30.300 0.089 0.000 1.215 509 R HN 0.419 nan 8.270 nan 0.000 0.486 510 C N -2.347 117.048 119.300 0.157 0.000 0.168 510 C HA 0.086 4.549 4.460 0.004 0.000 0.017 510 C C -0.478 174.604 174.990 0.154 0.000 0.171 510 C CA -1.038 58.034 59.018 0.090 0.000 0.499 510 C CB -1.648 26.051 27.740 -0.068 0.000 3.212 510 C HN 0.770 nan 8.230 nan 0.000 1.118 511 A N 1.289 124.026 122.820 -0.138 0.000 2.492 511 A HA 0.481 4.803 4.320 0.004 0.000 0.254 511 A C 0.227 177.874 177.584 0.106 0.000 1.091 511 A CA 1.101 53.165 52.037 0.045 0.000 0.768 511 A CB 0.037 18.972 19.000 -0.108 0.000 1.028 511 A HN 0.894 nan 8.150 nan 0.000 0.498 512 T N 4.571 119.231 114.554 0.177 0.000 2.733 512 T HA 0.289 4.642 4.350 0.004 0.000 0.294 512 T C 0.585 175.341 174.700 0.094 0.000 0.956 512 T CA -0.257 61.910 62.100 0.113 0.000 0.987 512 T CB 0.129 69.066 68.868 0.115 0.000 0.920 512 T HN 0.701 nan 8.240 nan 0.000 0.470 513 R N 2.432 122.967 120.500 0.059 0.000 2.756 513 R HA 0.410 4.753 4.340 0.004 0.000 0.264 513 R C 0.600 176.935 176.300 0.057 0.000 1.026 513 R CA -0.167 55.964 56.100 0.051 0.000 1.121 513 R CB 0.240 30.555 30.300 0.026 0.000 0.999 513 R HN 0.816 nan 8.270 nan 0.000 0.449 514 S N -0.610 115.119 115.700 0.048 0.000 2.660 514 S HA 0.003 4.476 4.470 0.004 0.000 0.264 514 S C 0.201 174.780 174.600 -0.036 0.000 1.131 514 S CA -1.025 57.200 58.200 0.041 0.000 0.846 514 S CB 1.122 64.390 63.200 0.114 0.000 1.151 514 S HN 0.648 nan 8.310 nan 0.000 0.486 515 Q N -0.564 119.154 119.800 -0.136 0.000 2.500 515 Q HA 0.119 4.461 4.340 0.004 0.000 0.213 515 Q C 0.172 175.756 176.000 -0.693 0.000 0.974 515 Q CA 1.237 56.790 55.803 -0.416 0.000 0.918 515 Q CB -0.339 28.047 28.738 -0.587 0.000 0.980 515 Q HN 0.695 nan 8.270 nan 0.000 0.505 516 F N -1.594 118.366 119.950 0.016 0.000 2.752 516 F HA 0.155 4.684 4.527 0.004 0.000 0.310 516 F C 0.374 176.170 175.800 -0.007 0.000 1.097 516 F CA -0.125 57.874 58.000 -0.001 0.000 1.238 516 F CB 1.114 40.126 39.000 0.020 0.000 1.061 516 F HN -0.323 nan 8.300 nan 0.000 0.591 517 V N 1.565 121.567 119.914 0.147 0.000 2.407 517 V HA 0.510 4.633 4.120 0.004 0.000 0.291 517 V C -0.694 175.449 176.094 0.082 0.000 1.018 517 V CA -0.468 61.907 62.300 0.125 0.000 0.842 517 V CB 1.532 33.455 31.823 0.166 0.000 0.996 517 V HN 0.190 nan 8.190 nan 0.000 0.426 518 Q N 6.022 125.879 119.800 0.094 0.000 2.438 518 Q HA 0.432 4.774 4.340 0.004 0.000 0.272 518 Q C -3.033 173.124 176.000 0.261 0.000 0.994 518 Q CA -1.721 54.160 55.803 0.130 0.000 0.887 518 Q CB 3.806 32.603 28.738 0.097 0.000 1.432 518 Q HN 0.421 nan 8.270 nan 0.000 0.392 519 P HA 0.181 nan 4.420 nan 0.000 0.271 519 P C -0.714 176.658 177.300 0.121 0.000 1.216 519 P CA -0.011 63.192 63.100 0.172 0.000 0.776 519 P CB 0.584 32.325 31.700 0.069 0.000 0.881 520 I N 2.638 123.182 120.570 -0.043 0.000 2.577 520 I HA 0.223 4.396 4.170 0.004 0.000 0.300 520 I C -0.200 175.707 176.117 -0.350 0.000 0.990 520 I CA -0.613 60.352 61.300 -0.560 0.000 1.283 520 I CB 0.781 38.132 38.000 -1.081 0.000 1.411 520 I HN 0.341 nan 8.210 nan 0.000 0.515 521 c N 6.161 124.487 118.600 -0.456 0.000 2.520 521 c HA 0.395 4.967 4.570 0.004 0.000 0.376 521 c C 0.001 174.030 174.090 -0.102 0.000 1.268 521 c CA -0.777 55.370 56.329 -0.304 0.000 2.414 521 c CB 0.427 42.575 42.510 -0.603 0.000 2.521 521 c HN 0.432 nan 8.230 nan 0.000 0.618 522 L N 3.977 125.231 121.223 0.052 0.000 2.322 522 L HA 0.517 4.859 4.340 0.004 0.000 0.279 522 L C -1.557 175.484 176.870 0.284 0.000 1.036 522 L CA -1.302 53.618 54.840 0.134 0.000 0.807 522 L CB 0.999 43.106 42.059 0.080 0.000 1.226 522 L HN 0.502 nan 8.230 nan 0.000 0.433 523 P HA 0.181 nan 4.420 nan 0.000 0.279 523 P C -0.488 176.870 177.300 0.095 0.000 1.282 523 P CA -0.620 62.599 63.100 0.198 0.000 0.788 523 P CB 1.077 32.916 31.700 0.232 0.000 1.139 524 E N 0.417 120.626 120.200 0.015 0.000 2.354 524 E HA 0.231 4.583 4.350 0.004 0.000 0.269 524 E C -2.020 174.585 176.600 0.009 0.000 1.036 524 E CA -1.909 54.492 56.400 0.002 0.000 0.876 524 E CB -0.763 28.911 29.700 -0.042 0.000 1.009 524 E HN 0.271 nan 8.360 nan 0.000 0.416 525 P HA -0.082 nan 4.420 nan 0.000 0.260 525 P C 0.738 178.027 177.300 -0.018 0.000 1.172 525 P CA 1.359 64.458 63.100 -0.002 0.000 0.760 525 P CB 0.299 31.998 31.700 -0.003 0.000 0.773 526 G N 2.346 111.129 108.800 -0.029 0.000 2.228 526 G HA2 -0.303 3.660 3.960 0.004 0.000 0.270 526 G HA3 -0.303 3.660 3.960 0.004 0.000 0.270 526 G C 0.538 175.432 174.900 -0.011 0.000 0.976 526 G CA 0.549 45.628 45.100 -0.035 0.000 0.636 526 G HN 0.788 nan 8.290 nan 0.000 0.542 527 S N -0.079 115.620 115.700 -0.002 0.000 2.589 527 S HA 0.637 5.109 4.470 0.004 0.000 0.265 527 S C 0.427 175.075 174.600 0.079 0.000 1.342 527 S CA 0.990 59.183 58.200 -0.011 0.000 1.005 527 S CB 1.597 64.757 63.200 -0.067 0.000 0.909 527 S HN 1.774 nan 8.310 nan 0.000 0.555 528 T N -1.765 112.814 114.554 0.043 0.000 2.864 528 T HA 0.745 5.098 4.350 0.004 0.000 0.289 528 T C -1.097 173.578 174.700 -0.041 0.000 1.082 528 T CA -0.809 61.407 62.100 0.194 0.000 1.009 528 T CB 0.718 69.664 68.868 0.129 0.000 1.234 528 T HN 0.515 nan 8.240 nan 0.000 0.526 529 F N 1.612 121.445 119.950 -0.196 0.000 2.538 529 F HA 0.634 5.163 4.527 0.003 0.000 0.325 529 F C -1.976 173.678 175.800 -0.244 0.000 1.066 529 F CA -2.107 55.609 58.000 -0.472 0.000 0.946 529 F CB 1.958 40.382 39.000 -0.961 0.000 1.199 529 F HN 0.474 nan 8.300 nan 0.000 0.473 530 P HA 0.235 nan 4.420 nan 0.000 0.275 530 P C -1.046 176.299 177.300 0.076 0.000 1.227 530 P CA -0.301 62.799 63.100 0.001 0.000 0.781 530 P CB 0.921 32.608 31.700 -0.023 0.000 0.906 531 A N 2.147 125.005 122.820 0.062 0.000 2.531 531 A HA 0.401 4.723 4.320 0.004 0.000 0.236 531 A C 1.508 179.134 177.584 0.070 0.000 1.062 531 A CA 0.855 52.928 52.037 0.059 0.000 0.760 531 A CB -1.220 17.801 19.000 0.034 0.000 0.995 531 A HN 0.943 nan 8.150 nan 0.000 0.501 532 G N 0.541 109.375 108.800 0.057 0.000 2.234 532 G HA2 -0.247 3.715 3.960 0.004 0.000 0.235 532 G HA3 -0.247 3.715 3.960 0.004 0.000 0.235 532 G C 0.319 175.254 174.900 0.058 0.000 0.997 532 G CA 0.632 45.761 45.100 0.049 0.000 0.623 532 G HN 1.491 nan 8.290 nan 0.000 0.514 533 H N 2.045 121.111 119.070 -0.007 0.000 3.046 533 H HA 0.458 5.017 4.556 0.004 0.000 0.303 533 H C 0.711 176.007 175.328 -0.054 0.000 1.002 533 H CA 0.565 56.608 56.048 -0.008 0.000 1.460 533 H CB 0.382 30.161 29.762 0.028 0.000 1.493 533 H HN 0.248 nan 8.280 nan 0.000 0.559 534 K N 5.850 126.029 120.400 -0.369 0.000 2.228 534 K HA 0.152 4.474 4.320 0.004 0.000 0.284 534 K C -0.444 175.994 176.600 -0.269 0.000 1.088 534 K CA -0.321 55.818 56.287 -0.246 0.000 0.941 534 K CB -0.024 32.379 32.500 -0.161 0.000 1.158 534 K HN 0.493 nan 8.250 nan 0.000 0.438 535 C N 1.587 120.776 119.300 -0.184 0.000 2.328 535 C HA 0.386 4.848 4.460 0.004 0.000 0.378 535 C C 0.246 175.187 174.990 -0.083 0.000 1.249 535 C CA -0.790 58.136 59.018 -0.152 0.000 2.204 535 C CB 0.933 28.561 27.740 -0.187 0.000 2.218 535 C HN 0.701 nan 8.230 nan 0.000 0.564 536 Q N 0.827 120.606 119.800 -0.036 0.000 2.375 536 Q HA 0.776 5.118 4.340 0.004 0.000 0.271 536 Q C -1.225 174.797 176.000 0.037 0.000 1.074 536 Q CA -0.461 55.361 55.803 0.031 0.000 0.808 536 Q CB 1.489 30.295 28.738 0.114 0.000 1.327 536 Q HN 0.809 nan 8.270 nan 0.000 0.441 537 I N -0.258 120.330 120.570 0.030 0.000 2.562 537 I HA 1.003 5.175 4.170 0.004 0.000 0.301 537 I C -1.129 174.959 176.117 -0.049 0.000 1.003 537 I CA -0.876 60.440 61.300 0.026 0.000 1.127 537 I CB 2.092 40.142 38.000 0.083 0.000 1.304 537 I HN 0.653 nan 8.210 nan 0.000 0.446 538 A N 3.245 125.990 122.820 -0.125 0.000 2.587 538 A HA 1.022 5.344 4.320 0.004 0.000 0.293 538 A C -0.411 177.023 177.584 -0.250 0.000 1.087 538 A CA -0.134 51.708 52.037 -0.325 0.000 0.692 538 A CB 1.562 20.054 19.000 -0.847 0.000 1.291 538 A HN 1.573 nan 8.150 nan 0.000 0.407 539 G N -1.153 107.443 108.800 -0.341 0.000 2.320 539 G HA2 0.382 4.344 3.960 0.004 0.000 0.297 539 G HA3 0.382 4.344 3.960 0.004 0.000 0.297 539 G C -0.876 173.886 174.900 -0.231 0.000 1.344 539 G CA -0.498 44.461 45.100 -0.236 0.000 0.851 539 G HN 0.821 nan 8.290 nan 0.000 0.567 540 W N 1.162 122.565 121.300 0.171 0.000 3.102 540 W HA 0.378 5.040 4.660 0.003 0.000 0.401 540 W C 1.248 177.865 176.519 0.163 0.000 1.070 540 W CA -0.196 57.224 57.345 0.125 0.000 1.921 540 W CB 0.682 30.216 29.460 0.123 0.000 1.118 540 W HN 0.855 nan 8.180 nan 0.000 0.647 541 G N 0.552 109.575 108.800 0.372 0.000 2.732 541 G HA2 -0.081 3.882 3.960 0.004 0.000 0.244 541 G HA3 -0.081 3.882 3.960 0.004 0.000 0.244 541 G C -0.373 174.703 174.900 0.295 0.000 1.226 541 G CA -0.146 45.158 45.100 0.340 0.000 0.860 541 G HN 0.129 nan 8.290 nan 0.000 0.583 542 H N -0.795 118.298 119.070 0.039 0.000 3.094 542 H HA -0.034 4.524 4.556 0.004 0.000 0.320 542 H C 1.328 176.659 175.328 0.006 0.000 1.000 542 H CA -0.075 55.958 56.048 -0.025 0.000 1.413 542 H CB 0.918 30.645 29.762 -0.059 0.000 1.405 542 H HN 0.330 nan 8.280 nan 0.000 0.586 543 L N 1.676 122.937 121.223 0.063 0.000 2.551 543 L HA 0.010 4.353 4.340 0.004 0.000 0.228 543 L C -0.120 176.775 176.870 0.042 0.000 1.153 543 L CA 0.903 55.768 54.840 0.042 0.000 0.851 543 L CB 0.285 42.350 42.059 0.009 0.000 0.959 543 L HN 0.757 nan 8.230 nan 0.000 0.451 544 D N -2.887 117.547 120.400 0.056 0.000 2.766 544 D HA -0.007 4.635 4.640 0.004 0.000 0.244 544 D C 0.330 176.675 176.300 0.076 0.000 1.198 544 D CA -0.406 53.623 54.000 0.049 0.000 0.739 544 D CB 0.672 41.482 40.800 0.017 0.000 1.379 544 D HN -0.015 nan 8.370 nan 0.000 0.437 545 E N 0.426 120.663 120.200 0.062 0.000 2.051 545 E HA -0.155 4.198 4.350 0.004 0.000 0.192 545 E C 1.144 177.778 176.600 0.056 0.000 0.991 545 E CA 0.805 57.246 56.400 0.068 0.000 0.799 545 E CB -0.099 29.617 29.700 0.028 0.000 0.748 545 E HN 0.368 nan 8.360 nan 0.000 0.449 546 N N 0.819 119.532 118.700 0.022 0.000 2.120 546 N HA -0.094 4.649 4.740 0.004 0.000 0.188 546 N C 0.513 176.012 175.510 -0.020 0.000 1.024 546 N CA 0.645 53.696 53.050 0.002 0.000 0.852 546 N CB -0.054 38.431 38.487 -0.004 0.000 1.003 546 N HN -0.035 nan 8.380 nan 0.000 0.424 547 V N 2.114 122.005 119.914 -0.038 0.000 2.302 547 V HA 0.026 4.148 4.120 0.004 0.000 0.244 547 V C 0.806 176.775 176.094 -0.209 0.000 1.160 547 V CA -0.293 61.949 62.300 -0.097 0.000 1.127 547 V CB -0.270 31.497 31.823 -0.093 0.000 1.253 547 V HN 0.145 nan 8.190 nan 0.000 0.496 548 S N 4.091 119.679 115.700 -0.187 0.000 2.576 548 S HA 0.533 5.005 4.470 0.004 0.000 0.272 548 S C 0.466 174.712 174.600 -0.590 0.000 1.352 548 S CA 0.681 58.699 58.200 -0.304 0.000 1.021 548 S CB 0.580 63.720 63.200 -0.100 0.000 0.887 548 S HN 1.974 nan 8.310 nan 0.000 0.542 549 G N 1.644 109.875 108.800 -0.948 0.000 2.697 549 G HA2 -0.084 3.878 3.960 0.004 0.000 0.686 549 G HA3 -0.084 3.878 3.960 0.004 0.000 0.686 549 G C -1.035 173.349 174.900 -0.860 0.000 1.179 549 G CA -0.608 44.054 45.100 -0.729 0.000 0.765 549 G HN 0.748 nan 8.290 nan 0.000 0.649 550 Y N 0.708 120.740 120.300 -0.446 0.000 2.426 550 Y HA 0.481 5.033 4.550 0.005 0.000 0.344 550 Y C 1.613 177.295 175.900 -0.363 0.000 1.256 550 Y CA 0.633 58.447 58.100 -0.476 0.000 1.451 550 Y CB 0.800 38.527 38.460 -1.223 0.000 1.342 550 Y HN 0.557 nan 8.280 nan 0.000 0.600 551 S N 0.600 116.312 115.700 0.019 0.000 2.545 551 S HA 0.076 4.548 4.470 0.004 0.000 0.275 551 S C 1.013 175.722 174.600 0.183 0.000 1.299 551 S CA -0.258 57.993 58.200 0.085 0.000 1.048 551 S CB 0.654 63.938 63.200 0.141 0.000 0.938 551 S HN 0.798 nan 8.310 nan 0.000 0.496 552 S N 2.853 118.664 115.700 0.184 0.000 2.345 552 S HA -0.024 4.449 4.470 0.004 0.000 0.219 552 S C 1.132 176.037 174.600 0.508 0.000 1.031 552 S CA 0.369 58.749 58.200 0.300 0.000 0.984 552 S CB -0.247 63.077 63.200 0.207 0.000 0.874 552 S HN 0.556 nan 8.310 nan 0.000 0.451 553 S N 0.661 116.606 115.700 0.409 0.000 2.646 553 S HA 0.539 5.012 4.470 0.004 0.000 0.276 553 S C -0.452 174.176 174.600 0.047 0.000 1.222 553 S CA -0.880 57.470 58.200 0.250 0.000 1.014 553 S CB 0.609 63.948 63.200 0.232 0.000 0.991 553 S HN 0.358 nan 8.310 nan 0.000 0.533 554 L N 4.199 125.207 121.223 -0.357 0.000 2.455 554 L HA 0.370 4.712 4.340 0.004 0.000 0.272 554 L C 0.260 176.920 176.870 -0.350 0.000 1.174 554 L CA 0.941 55.372 54.840 -0.682 0.000 0.869 554 L CB 0.076 41.701 42.059 -0.724 0.000 1.130 554 L HN 0.686 nan 8.230 nan 0.000 0.474 555 R N 4.092 124.394 120.500 -0.331 0.000 2.832 555 R HA 0.663 5.005 4.340 0.004 0.000 0.271 555 R C -1.002 175.185 176.300 -0.188 0.000 0.996 555 R CA -0.836 55.169 56.100 -0.158 0.000 0.977 555 R CB 2.081 32.340 30.300 -0.068 0.000 1.168 555 R HN 0.779 nan 8.270 nan 0.000 0.482 556 E N 0.121 120.267 120.200 -0.090 0.000 2.449 556 E HA 0.809 5.161 4.350 0.004 0.000 0.278 556 E C -1.700 174.906 176.600 0.010 0.000 0.992 556 E CA -1.286 55.071 56.400 -0.072 0.000 0.807 556 E CB 2.204 31.894 29.700 -0.018 0.000 1.350 556 E HN 0.599 nan 8.360 nan 0.000 0.462 557 A N 1.104 123.945 122.820 0.035 0.000 2.605 557 A HA 0.510 4.832 4.320 0.004 0.000 0.294 557 A C -1.572 176.062 177.584 0.082 0.000 1.062 557 A CA -0.876 51.202 52.037 0.069 0.000 0.682 557 A CB 1.077 20.127 19.000 0.083 0.000 1.278 557 A HN 0.500 nan 8.150 nan 0.000 0.410 558 L N 1.488 122.774 121.223 0.104 0.000 2.312 558 L HA 0.668 5.011 4.340 0.004 0.000 0.281 558 L C -0.407 176.537 176.870 0.123 0.000 1.070 558 L CA -0.946 53.946 54.840 0.088 0.000 0.805 558 L CB 1.465 43.576 42.059 0.086 0.000 1.174 558 L HN 0.664 nan 8.230 nan 0.000 0.434 559 V N 1.390 121.305 119.914 0.002 0.000 2.569 559 V HA 0.527 4.650 4.120 0.004 0.000 0.301 559 V C -2.553 173.420 176.094 -0.202 0.000 1.044 559 V CA -2.013 60.217 62.300 -0.117 0.000 0.874 559 V CB 1.468 33.250 31.823 -0.069 0.000 1.002 559 V HN 0.522 nan 8.190 nan 0.000 0.424 560 P HA 0.310 nan 4.420 nan 0.000 0.275 560 P C -0.322 176.883 177.300 -0.158 0.000 1.228 560 P CA -0.258 62.716 63.100 -0.209 0.000 0.786 560 P CB 1.430 32.994 31.700 -0.228 0.000 0.927 561 L N 2.532 123.713 121.223 -0.069 0.000 2.367 561 L HA 0.201 4.544 4.340 0.004 0.000 0.275 561 L C 0.462 177.329 176.870 -0.005 0.000 1.129 561 L CA -0.623 54.207 54.840 -0.016 0.000 0.839 561 L CB 0.730 42.819 42.059 0.050 0.000 1.133 561 L HN 0.148 nan 8.230 nan 0.000 0.453 562 V N 2.853 122.769 119.914 0.004 0.000 2.481 562 V HA 0.371 4.494 4.120 0.004 0.000 0.286 562 V C 0.696 176.789 176.094 -0.001 0.000 1.042 562 V CA -0.898 61.412 62.300 0.016 0.000 0.928 562 V CB 1.485 33.328 31.823 0.034 0.000 0.986 562 V HN 0.915 nan 8.190 nan 0.000 0.462 563 A N 2.966 125.746 122.820 -0.066 0.000 2.565 563 A HA 0.039 4.362 4.320 0.004 0.000 0.237 563 A C 1.224 178.682 177.584 -0.210 0.000 1.053 563 A CA 0.054 51.969 52.037 -0.203 0.000 0.755 563 A CB -0.140 18.563 19.000 -0.496 0.000 0.980 563 A HN 0.959 nan 8.150 nan 0.000 0.506 564 D N 1.060 121.394 120.400 -0.111 0.000 2.190 564 D HA -0.213 4.429 4.640 0.004 0.000 0.200 564 D C 1.530 177.836 176.300 0.009 0.000 0.992 564 D CA 2.097 56.088 54.000 -0.016 0.000 0.854 564 D CB -0.190 40.633 40.800 0.037 0.000 0.936 564 D HN 0.946 nan 8.370 nan 0.000 0.462 565 H N 0.988 120.106 119.070 0.081 0.000 2.363 565 H HA 0.071 4.629 4.556 0.004 0.000 0.301 565 H C 1.630 177.013 175.328 0.092 0.000 1.074 565 H CA 0.643 56.736 56.048 0.075 0.000 1.354 565 H CB -0.194 29.601 29.762 0.055 0.000 1.397 565 H HN 0.025 nan 8.280 nan 0.000 0.516 566 K N 0.561 120.966 120.400 0.007 0.000 2.148 566 K HA -0.042 4.281 4.320 0.004 0.000 0.204 566 K C 2.453 179.163 176.600 0.184 0.000 1.050 566 K CA 1.331 57.712 56.287 0.157 0.000 0.942 566 K CB -0.022 32.550 32.500 0.120 0.000 0.724 566 K HN 0.272 nan 8.250 nan 0.000 0.446 567 C N 0.654 120.048 119.300 0.157 0.000 2.440 567 C HA -0.051 4.412 4.460 0.004 0.000 0.278 567 C C 2.816 177.951 174.990 0.242 0.000 1.295 567 C CA 1.132 60.292 59.018 0.236 0.000 1.738 567 C CB -0.769 27.083 27.740 0.187 0.000 1.987 567 C HN 0.521 nan 8.230 nan 0.000 0.492 568 S N 1.159 116.964 115.700 0.174 0.000 2.593 568 S HA 0.032 4.505 4.470 0.004 0.000 0.217 568 S C 0.741 175.424 174.600 0.137 0.000 0.966 568 S CA 0.351 58.644 58.200 0.156 0.000 0.914 568 S CB -0.569 62.703 63.200 0.120 0.000 0.776 568 S HN 0.687 nan 8.310 nan 0.000 0.523 569 S N 2.462 118.245 115.700 0.140 0.000 2.593 569 S HA 0.287 4.760 4.470 0.004 0.000 0.269 569 S C -1.233 173.417 174.600 0.083 0.000 1.334 569 S CA -0.994 57.269 58.200 0.106 0.000 1.015 569 S CB 0.602 63.865 63.200 0.106 0.000 0.912 569 S HN 0.154 nan 8.310 nan 0.000 0.541 570 P HA -0.190 nan 4.420 nan 0.000 0.216 570 P C 1.090 178.404 177.300 0.023 0.000 1.150 570 P CA 1.382 64.507 63.100 0.042 0.000 0.837 570 P CB -0.162 31.557 31.700 0.032 0.000 0.786 571 E N -0.004 120.206 120.200 0.017 0.000 2.526 571 E HA -0.001 4.352 4.350 0.004 0.000 0.198 571 E C 1.250 177.845 176.600 -0.008 0.000 1.091 571 E CA 0.442 56.842 56.400 0.000 0.000 0.880 571 E CB -0.612 29.080 29.700 -0.012 0.000 0.873 571 E HN 0.181 nan 8.360 nan 0.000 0.527 572 V N -1.075 118.826 119.914 -0.022 0.000 3.938 572 V HA 0.063 4.186 4.120 0.004 0.000 0.193 572 V C 0.827 176.671 176.094 -0.416 0.000 1.148 572 V CA 0.307 62.522 62.300 -0.142 0.000 1.354 572 V CB -0.249 31.605 31.823 0.050 0.000 1.627 572 V HN 0.074 nan 8.190 nan 0.000 0.512 573 Y N 0.332 120.688 120.300 0.094 0.000 2.448 573 Y HA 0.566 5.118 4.550 0.004 0.000 0.257 573 Y C 1.623 177.556 175.900 0.054 0.000 1.089 573 Y CA 0.243 58.381 58.100 0.064 0.000 1.245 573 Y CB 0.408 38.900 38.460 0.054 0.000 1.282 573 Y HN 0.467 nan 8.280 nan 0.000 0.529 574 G N 1.729 110.630 108.800 0.168 0.000 2.685 574 G HA2 -0.434 3.528 3.960 0.004 0.000 0.329 574 G HA3 -0.434 3.528 3.960 0.004 0.000 0.329 574 G C 1.527 176.497 174.900 0.117 0.000 1.271 574 G CA 1.202 46.373 45.100 0.119 0.000 1.003 574 G HN 0.658 nan 8.290 nan 0.000 0.549 575 A N -0.554 122.319 122.820 0.089 0.000 2.167 575 A HA 0.186 4.509 4.320 0.004 0.000 0.214 575 A C 1.944 179.570 177.584 0.070 0.000 1.151 575 A CA 1.982 54.061 52.037 0.070 0.000 0.735 575 A CB -0.337 18.694 19.000 0.052 0.000 0.802 575 A HN 0.588 nan 8.150 nan 0.000 0.467 576 D N -0.156 120.303 120.400 0.099 0.000 2.097 576 D HA -0.103 4.540 4.640 0.004 0.000 0.195 576 D C 0.739 177.061 176.300 0.038 0.000 0.989 576 D CA 0.719 54.768 54.000 0.081 0.000 0.827 576 D CB -0.343 40.538 40.800 0.135 0.000 0.966 576 D HN 0.410 nan 8.370 nan 0.000 0.456 577 I N 1.639 122.244 120.570 0.059 0.000 2.691 577 I HA -0.092 4.080 4.170 0.004 0.000 0.288 577 I C 0.546 176.664 176.117 0.002 0.000 1.143 577 I CA 0.007 61.308 61.300 0.001 0.000 1.364 577 I CB -0.215 37.817 38.000 0.053 0.000 1.435 577 I HN -0.235 nan 8.210 nan 0.000 0.551 578 S N 9.216 124.897 115.700 -0.031 0.000 2.593 578 S HA 0.388 4.861 4.470 0.004 0.000 0.269 578 S C -1.245 173.338 174.600 -0.029 0.000 1.334 578 S CA -0.896 57.284 58.200 -0.034 0.000 1.015 578 S CB 0.784 63.939 63.200 -0.075 0.000 0.912 578 S HN 0.618 nan 8.310 nan 0.000 0.541 579 P HA 0.049 nan 4.420 nan 0.000 0.237 579 P C 0.054 177.326 177.300 -0.047 0.000 1.178 579 P CA 0.541 63.627 63.100 -0.023 0.000 0.766 579 P CB -0.062 31.629 31.700 -0.016 0.000 0.876 580 N N -0.477 118.189 118.700 -0.055 0.000 2.251 580 N HA 0.240 4.982 4.740 0.004 0.000 0.217 580 N C 0.493 175.989 175.510 -0.023 0.000 1.124 580 N CA 0.264 53.284 53.050 -0.049 0.000 0.843 580 N CB 0.067 38.538 38.487 -0.027 0.000 1.024 580 N HN 0.290 nan 8.380 nan 0.000 0.501 581 M N -0.126 119.447 119.600 -0.046 0.000 2.704 581 M HA 0.539 5.021 4.480 0.004 0.000 0.284 581 M C -1.260 175.017 176.300 -0.038 0.000 1.275 581 M CA -1.066 54.205 55.300 -0.047 0.000 0.811 581 M CB 2.477 35.031 32.600 -0.076 0.000 1.741 581 M HN -0.128 nan 8.290 nan 0.000 0.458 582 L N -1.756 119.462 121.223 -0.009 0.000 2.720 582 L HA 0.877 5.220 4.340 0.004 0.000 0.261 582 L C -1.765 175.161 176.870 0.092 0.000 1.046 582 L CA -0.578 54.276 54.840 0.023 0.000 0.886 582 L CB 1.721 43.773 42.059 -0.011 0.000 1.493 582 L HN 0.754 nan 8.230 nan 0.000 0.407 583 C N 0.997 120.354 119.300 0.096 0.000 2.493 583 C HA 1.034 5.497 4.460 0.004 0.000 0.326 583 C C 0.121 175.164 174.990 0.088 0.000 1.200 583 C CA 0.185 59.279 59.018 0.127 0.000 1.739 583 C CB 0.792 28.604 27.740 0.120 0.000 2.300 583 C HN 1.184 nan 8.230 nan 0.000 0.500 584 A N 2.134 125.015 122.820 0.102 0.000 2.555 584 A HA 0.911 5.233 4.320 0.004 0.000 0.297 584 A C -0.364 177.207 177.584 -0.023 0.000 1.060 584 A CA 0.445 52.465 52.037 -0.029 0.000 0.710 584 A CB 0.872 19.779 19.000 -0.156 0.000 1.282 584 A HN 2.284 nan 8.150 nan 0.000 0.399 585 G N 0.130 108.803 108.800 -0.213 0.000 2.278 585 G HA2 0.448 4.411 3.960 0.004 0.000 0.265 585 G HA3 0.448 4.411 3.960 0.004 0.000 0.265 585 G C -1.521 173.085 174.900 -0.491 0.000 1.329 585 G CA -0.307 44.636 45.100 -0.261 0.000 1.017 585 G HN 1.285 nan 8.290 nan 0.000 0.472 586 Y N -1.368 118.905 120.300 -0.044 0.000 2.598 586 Y HA 0.712 5.265 4.550 0.004 0.000 0.340 586 Y C 0.634 176.470 175.900 -0.106 0.000 1.038 586 Y CA -0.718 57.367 58.100 -0.024 0.000 1.100 586 Y CB 1.605 40.098 38.460 0.056 0.000 1.281 586 Y HN 0.364 nan 8.280 nan 0.000 0.488 587 F N 0.086 120.180 119.950 0.240 0.000 2.765 587 F HA 0.050 4.580 4.527 0.004 0.000 0.302 587 F C 0.387 176.280 175.800 0.155 0.000 1.111 587 F CA 0.065 58.161 58.000 0.161 0.000 1.359 587 F CB 0.445 39.508 39.000 0.104 0.000 1.097 587 F HN 0.433 nan 8.300 nan 0.000 0.577 588 D N -0.913 119.673 120.400 0.309 0.000 2.517 588 D HA 0.174 4.816 4.640 0.004 0.000 0.301 588 D C 0.927 177.307 176.300 0.135 0.000 1.202 588 D CA -0.144 53.969 54.000 0.188 0.000 0.910 588 D CB 0.044 40.918 40.800 0.124 0.000 1.021 588 D HN 0.161 nan 8.370 nan 0.000 0.499 589 C N 2.561 121.960 119.300 0.165 0.000 5.589 589 C HA -0.439 4.024 4.460 0.004 0.000 0.312 589 C C 1.705 176.747 174.990 0.087 0.000 2.311 589 C CA 2.700 61.788 59.018 0.117 0.000 2.092 589 C CB -1.707 26.084 27.740 0.085 0.000 3.233 589 C HN 1.117 nan 8.230 nan 0.000 0.428 590 K N -0.974 119.429 120.400 0.006 0.000 1.902 590 K HA -0.285 4.038 4.320 0.004 0.000 0.144 590 K C 0.075 176.691 176.600 0.027 0.000 0.912 590 K CA 2.110 58.353 56.287 -0.073 0.000 0.315 590 K CB -1.731 30.546 32.500 -0.372 0.000 0.723 590 K HN 1.052 nan 8.250 nan 0.000 0.785 591 S N 0.893 116.666 115.700 0.123 0.000 2.541 591 S HA 0.531 5.003 4.470 0.004 0.000 0.283 591 S C -0.822 173.903 174.600 0.208 0.000 1.196 591 S CA -0.128 58.184 58.200 0.188 0.000 1.062 591 S CB 1.586 64.945 63.200 0.266 0.000 1.009 591 S HN 0.474 nan 8.310 nan 0.000 0.502 592 D N -0.465 120.024 120.400 0.147 0.000 2.798 592 D HA 0.513 5.156 4.640 0.004 0.000 0.265 592 D C -1.052 175.314 176.300 0.109 0.000 1.223 592 D CA -0.437 53.643 54.000 0.134 0.000 0.743 592 D CB 0.882 41.745 40.800 0.106 0.000 1.276 592 D HN 0.652 nan 8.370 nan 0.000 0.421 593 A N 0.119 122.999 122.820 0.100 0.000 2.252 593 A HA 0.809 5.131 4.320 0.004 0.000 0.305 593 A C -0.252 177.370 177.584 0.064 0.000 1.097 593 A CA -0.208 51.881 52.037 0.087 0.000 0.849 593 A CB 0.528 19.580 19.000 0.087 0.000 1.142 593 A HN 0.727 nan 8.150 nan 0.000 0.499 594 C N -2.074 117.270 119.300 0.073 0.000 3.275 594 C HA 0.494 4.957 4.460 0.004 0.000 0.373 594 C C -0.442 174.566 174.990 0.030 0.000 1.934 594 C CA -0.783 58.261 59.018 0.043 0.000 1.228 594 C CB 0.564 28.337 27.740 0.055 0.000 2.317 594 C HN 0.920 nan 8.230 nan 0.000 0.437 595 Q N 0.538 120.278 119.800 -0.099 0.000 2.244 595 Q HA 0.413 4.756 4.340 0.004 0.000 0.278 595 Q C 0.988 176.976 176.000 -0.021 0.000 1.093 595 Q CA 1.696 57.406 55.803 -0.155 0.000 0.916 595 Q CB 0.064 28.522 28.738 -0.467 0.000 1.159 595 Q HN 1.174 nan 8.270 nan 0.000 0.384 596 G N 2.738 111.676 108.800 0.230 0.000 2.352 596 G HA2 -0.199 3.763 3.960 0.004 0.000 0.204 596 G HA3 -0.199 3.763 3.960 0.004 0.000 0.204 596 G C 0.497 175.690 174.900 0.490 0.000 1.004 596 G CA 0.000 45.424 45.100 0.539 0.000 0.648 596 G HN 0.611 nan 8.290 nan 0.000 0.491 597 D N 1.395 121.971 120.400 0.294 0.000 2.277 597 D HA 0.180 4.822 4.640 0.004 0.000 0.208 597 D C 1.522 177.914 176.300 0.153 0.000 0.962 597 D CA 0.877 55.013 54.000 0.226 0.000 0.865 597 D CB -0.039 40.852 40.800 0.152 0.000 0.939 597 D HN 0.369 nan 8.370 nan 0.000 0.510 598 S N -0.591 115.188 115.700 0.132 0.000 2.571 598 S HA 0.217 4.689 4.470 0.004 0.000 0.298 598 S C 1.639 176.209 174.600 -0.050 0.000 1.280 598 S CA 0.912 59.138 58.200 0.044 0.000 1.052 598 S CB 0.688 63.945 63.200 0.094 0.000 0.799 598 S HN 0.489 nan 8.310 nan 0.000 0.501 599 G N 1.917 110.648 108.800 -0.115 0.000 2.267 599 G HA2 -0.232 3.730 3.960 0.004 0.000 0.257 599 G HA3 -0.232 3.730 3.960 0.004 0.000 0.257 599 G C 0.509 175.392 174.900 -0.029 0.000 0.998 599 G CA 0.209 45.236 45.100 -0.122 0.000 0.620 599 G HN 1.206 nan 8.290 nan 0.000 0.529 600 G N 1.230 110.044 108.800 0.024 0.000 2.664 600 G HA2 0.474 4.436 3.960 0.004 0.000 0.242 600 G HA3 0.474 4.436 3.960 0.004 0.000 0.242 600 G C -1.638 173.316 174.900 0.090 0.000 1.225 600 G CA 0.186 45.330 45.100 0.074 0.000 0.849 600 G HN 0.459 nan 8.290 nan 0.000 0.581 601 P HA 0.265 nan 4.420 nan 0.000 0.284 601 P C -0.798 176.554 177.300 0.087 0.000 1.258 601 P CA -0.529 62.634 63.100 0.105 0.000 0.824 601 P CB 1.935 33.733 31.700 0.163 0.000 1.038 602 L N 2.212 123.449 121.223 0.023 0.000 2.353 602 L HA 0.588 4.930 4.340 0.004 0.000 0.270 602 L C -0.718 176.117 176.870 -0.059 0.000 1.003 602 L CA -0.651 54.135 54.840 -0.090 0.000 0.862 602 L CB 0.928 42.781 42.059 -0.342 0.000 1.221 602 L HN 0.404 nan 8.230 nan 0.000 0.430 603 A N 4.390 127.194 122.820 -0.027 0.000 2.312 603 A HA 0.691 5.013 4.320 0.004 0.000 0.326 603 A C -0.653 176.852 177.584 -0.132 0.000 1.172 603 A CA -0.364 51.633 52.037 -0.066 0.000 0.821 603 A CB 1.001 19.994 19.000 -0.013 0.000 1.166 603 A HN 0.773 nan 8.150 nan 0.000 0.493 604 C N 1.327 120.473 119.300 -0.257 0.000 2.455 604 C HA 0.632 5.095 4.460 0.004 0.000 0.320 604 C C 0.161 175.079 174.990 -0.120 0.000 1.226 604 C CA -0.599 58.167 59.018 -0.421 0.000 1.569 604 C CB 0.787 27.655 27.740 -1.453 0.000 2.200 604 C HN 0.927 nan 8.230 nan 0.000 0.491 605 E N 1.450 121.725 120.200 0.125 0.000 2.191 605 E HA 0.537 4.890 4.350 0.004 0.000 0.274 605 E C -0.666 176.219 176.600 0.476 0.000 0.948 605 E CA -0.487 56.074 56.400 0.268 0.000 0.802 605 E CB 1.669 31.456 29.700 0.145 0.000 1.137 605 E HN 0.529 nan 8.360 nan 0.000 0.397 606 K N 2.458 123.118 120.400 0.432 0.000 2.553 606 K HA 0.168 4.490 4.320 0.004 0.000 0.250 606 K C -1.027 175.713 176.600 0.232 0.000 0.953 606 K CA -0.559 55.918 56.287 0.316 0.000 0.800 606 K CB 0.810 33.428 32.500 0.198 0.000 1.243 606 K HN 0.511 nan 8.250 nan 0.000 0.435 607 N N 2.602 121.388 118.700 0.143 0.000 2.716 607 N HA -0.226 4.517 4.740 0.004 0.000 0.250 607 N C 0.463 176.029 175.510 0.094 0.000 1.033 607 N CA 1.506 54.615 53.050 0.099 0.000 0.727 607 N CB -1.414 37.122 38.487 0.081 0.000 0.950 607 N HN 1.116 nan 8.380 nan 0.000 0.541 608 G N -2.649 106.209 108.800 0.097 0.000 2.155 608 G HA2 -0.318 3.645 3.960 0.004 0.000 0.257 608 G HA3 -0.318 3.645 3.960 0.004 0.000 0.257 608 G C 0.002 174.930 174.900 0.047 0.000 0.983 608 G CA 0.500 45.641 45.100 0.068 0.000 0.676 608 G HN 0.528 nan 8.290 nan 0.000 0.528 609 V N 0.316 120.266 119.914 0.060 0.000 2.555 609 V HA 0.826 4.948 4.120 0.004 0.000 0.302 609 V C 0.582 176.586 176.094 -0.149 0.000 1.038 609 V CA -0.468 61.786 62.300 -0.078 0.000 0.887 609 V CB 1.821 33.565 31.823 -0.133 0.000 0.991 609 V HN 1.074 nan 8.190 nan 0.000 0.434 610 A N 4.201 126.814 122.820 -0.346 0.000 2.289 610 A HA 0.771 5.093 4.320 0.004 0.000 0.298 610 A C -1.219 175.973 177.584 -0.654 0.000 1.208 610 A CA -0.185 51.606 52.037 -0.410 0.000 0.845 610 A CB 0.130 18.774 19.000 -0.594 0.000 1.125 610 A HN 0.723 nan 8.150 nan 0.000 0.517 611 Y N 1.295 121.464 120.300 -0.218 0.000 2.393 611 Y HA 0.423 4.976 4.550 0.005 0.000 0.341 611 Y C 0.050 175.839 175.900 -0.185 0.000 0.988 611 Y CA -0.816 57.195 58.100 -0.148 0.000 1.078 611 Y CB 1.955 40.452 38.460 0.060 0.000 1.203 611 Y HN 0.577 nan 8.280 nan 0.000 0.453 612 L N 4.185 125.387 121.223 -0.035 0.000 2.448 612 L HA 0.095 4.437 4.340 0.004 0.000 0.278 612 L C 0.120 177.037 176.870 0.079 0.000 1.201 612 L CA 0.386 55.201 54.840 -0.042 0.000 1.036 612 L CB -0.823 41.195 42.059 -0.067 0.000 1.325 612 L HN 0.757 nan 8.230 nan 0.000 0.441 613 Y N 3.504 123.740 120.300 -0.106 0.000 2.420 613 Y HA 0.412 4.965 4.550 0.004 0.000 0.292 613 Y C 1.129 176.983 175.900 -0.077 0.000 1.119 613 Y CA 0.324 58.361 58.100 -0.104 0.000 1.229 613 Y CB 0.455 38.748 38.460 -0.277 0.000 1.026 613 Y HN 0.511 nan 8.280 nan 0.000 0.554 614 G N -0.532 108.233 108.800 -0.060 0.000 2.677 614 G HA2 0.512 4.475 3.960 0.004 0.000 0.291 614 G HA3 0.512 4.475 3.960 0.004 0.000 0.291 614 G C -1.948 172.964 174.900 0.020 0.000 1.435 614 G CA -0.810 44.239 45.100 -0.085 0.000 0.826 614 G HN -0.017 nan 8.290 nan 0.000 0.491 615 I N 0.741 121.357 120.570 0.077 0.000 2.474 615 I HA 0.374 4.546 4.170 0.004 0.000 0.294 615 I C 0.001 176.228 176.117 0.183 0.000 1.005 615 I CA -0.817 60.529 61.300 0.078 0.000 1.113 615 I CB 2.199 40.166 38.000 -0.054 0.000 1.289 615 I HN 0.247 nan 8.210 nan 0.000 0.436 616 I N 4.560 125.233 120.570 0.171 0.000 2.533 616 I HA 0.009 4.181 4.170 0.004 0.000 0.284 616 I C 1.062 177.117 176.117 -0.102 0.000 1.109 616 I CA 0.649 61.973 61.300 0.040 0.000 1.412 616 I CB 1.148 39.206 38.000 0.097 0.000 1.396 616 I HN 0.711 nan 8.210 nan 0.000 0.543 617 S N 5.031 120.599 115.700 -0.220 0.000 2.907 617 S HA 0.081 4.553 4.470 0.004 0.000 0.166 617 S C 1.144 175.682 174.600 -0.103 0.000 0.956 617 S CA -0.158 57.900 58.200 -0.237 0.000 1.531 617 S CB -0.059 62.923 63.200 -0.362 0.000 0.573 617 S HN 0.657 nan 8.310 nan 0.000 0.488 618 W N 1.309 122.589 121.300 -0.033 0.000 2.465 618 W HA 0.223 4.886 4.660 0.005 0.000 0.268 618 W C 1.663 178.146 176.519 -0.061 0.000 1.242 618 W CA 0.282 57.568 57.345 -0.098 0.000 1.248 618 W CB -0.647 28.703 29.460 -0.184 0.000 1.118 618 W HN 0.787 nan 8.180 nan 0.000 0.587 619 G N 1.100 109.956 108.800 0.093 0.000 2.341 619 G HA2 -0.385 3.577 3.960 0.004 0.000 0.292 619 G HA3 -0.385 3.577 3.960 0.004 0.000 0.292 619 G C 0.468 175.403 174.900 0.059 0.000 1.021 619 G CA 0.673 45.802 45.100 0.049 0.000 0.905 619 G HN 0.234 nan 8.290 nan 0.000 0.508 620 D N 0.099 120.542 120.400 0.071 0.000 2.084 620 D HA 0.041 4.684 4.640 0.004 0.000 0.199 620 D C 2.666 178.966 176.300 -0.001 0.000 0.981 620 D CA 1.875 55.891 54.000 0.025 0.000 0.841 620 D CB -0.935 39.872 40.800 0.011 0.000 0.997 620 D HN 0.449 nan 8.370 nan 0.000 0.454 621 G N 0.407 109.211 108.800 0.006 0.000 2.679 621 G HA2 -0.403 3.559 3.960 0.004 0.000 0.222 621 G HA3 -0.403 3.559 3.960 0.004 0.000 0.222 621 G C 1.365 176.265 174.900 0.000 0.000 1.164 621 G CA 1.641 46.742 45.100 0.002 0.000 0.769 621 G HN 0.567 nan 8.290 nan 0.000 0.610 622 C N -1.090 118.219 119.300 0.016 0.000 4.297 622 C HA -0.134 4.328 4.460 0.004 0.000 0.290 622 C C 2.171 177.177 174.990 0.027 0.000 1.444 622 C CA 1.395 60.427 59.018 0.023 0.000 1.982 622 C CB -1.487 26.257 27.740 0.007 0.000 1.276 622 C HN 2.384 nan 8.230 nan 0.000 0.797 623 G N -0.383 108.435 108.800 0.031 0.000 2.284 623 G HA2 -0.357 3.606 3.960 0.004 0.000 0.230 623 G HA3 -0.357 3.606 3.960 0.004 0.000 0.230 623 G C 0.713 175.621 174.900 0.013 0.000 1.021 623 G CA 0.867 45.990 45.100 0.038 0.000 0.619 623 G HN 1.125 nan 8.290 nan 0.000 0.510 624 R N 0.541 121.021 120.500 -0.033 0.000 2.080 624 R HA 0.376 4.719 4.340 0.004 0.000 0.222 624 R C 1.379 177.521 176.300 -0.263 0.000 1.107 624 R CA 0.464 56.494 56.100 -0.117 0.000 0.980 624 R CB -0.503 29.734 30.300 -0.105 0.000 0.879 624 R HN 0.351 nan 8.270 nan 0.000 0.439 625 L N 3.645 124.774 121.223 -0.157 0.000 2.774 625 L HA -0.014 4.329 4.340 0.004 0.000 0.279 625 L C 0.893 177.711 176.870 -0.087 0.000 1.137 625 L CA -0.249 54.501 54.840 -0.150 0.000 1.021 625 L CB 0.093 42.136 42.059 -0.026 0.000 1.366 625 L HN 0.337 nan 8.230 nan 0.000 0.471 626 H N 2.431 121.529 119.070 0.047 0.000 2.444 626 H HA -0.167 4.392 4.556 0.004 0.000 0.294 626 H C 0.972 176.349 175.328 0.082 0.000 1.125 626 H CA 1.090 57.187 56.048 0.081 0.000 1.230 626 H CB -0.276 29.546 29.762 0.101 0.000 1.361 626 H HN 0.550 nan 8.280 nan 0.000 0.508 627 K N 1.323 121.781 120.400 0.096 0.000 2.127 627 K HA 0.239 4.561 4.320 0.004 0.000 0.240 627 K C -2.444 173.992 176.600 -0.273 0.000 1.024 627 K CA -1.752 54.422 56.287 -0.189 0.000 0.918 627 K CB 0.171 32.555 32.500 -0.193 0.000 1.108 627 K HN -0.017 nan 8.250 nan 0.000 0.485 628 P HA 0.024 nan 4.420 nan 0.000 0.282 628 P C 0.170 177.504 177.300 0.056 0.000 1.286 628 P CA -0.195 62.778 63.100 -0.212 0.000 0.777 628 P CB 0.098 31.619 31.700 -0.298 0.000 1.184 629 G N -1.330 107.530 108.800 0.100 0.000 2.547 629 G HA2 0.480 4.443 3.960 0.004 0.000 0.291 629 G HA3 0.480 4.443 3.960 0.004 0.000 0.291 629 G C -1.063 173.833 174.900 -0.008 0.000 1.211 629 G CA -0.523 44.607 45.100 0.050 0.000 0.950 629 G HN 0.347 nan 8.290 nan 0.000 0.504 630 V N 0.759 120.488 119.914 -0.309 0.000 2.443 630 V HA 0.421 4.544 4.120 0.004 0.000 0.293 630 V C -1.321 174.528 176.094 -0.409 0.000 1.021 630 V CA -0.584 61.544 62.300 -0.286 0.000 0.848 630 V CB 0.800 32.374 31.823 -0.415 0.000 0.998 630 V HN 0.590 nan 8.190 nan 0.000 0.424 631 Y N 1.043 121.277 120.300 -0.110 0.000 2.485 631 Y HA 0.502 5.055 4.550 0.004 0.000 0.345 631 Y C 0.914 176.739 175.900 -0.125 0.000 0.998 631 Y CA -1.082 56.955 58.100 -0.105 0.000 1.059 631 Y CB 1.597 40.006 38.460 -0.086 0.000 1.234 631 Y HN 0.498 nan 8.280 nan 0.000 0.461 632 T N 3.207 117.767 114.554 0.009 0.000 2.867 632 T HA 0.047 4.399 4.350 0.004 0.000 0.297 632 T C 0.307 174.989 174.700 -0.030 0.000 0.989 632 T CA -0.184 61.887 62.100 -0.049 0.000 1.159 632 T CB -0.069 68.711 68.868 -0.147 0.000 0.928 632 T HN 0.410 nan 8.240 nan 0.000 0.538 633 R N 3.669 124.160 120.500 -0.015 0.000 2.288 633 R HA 0.187 4.529 4.340 0.004 0.000 0.330 633 R C 0.990 177.295 176.300 0.007 0.000 1.069 633 R CA -0.303 55.730 56.100 -0.112 0.000 0.941 633 R CB 0.102 30.322 30.300 -0.133 0.000 0.998 633 R HN 0.519 nan 8.270 nan 0.000 0.452 634 V N 4.682 124.549 119.914 -0.079 0.000 2.427 634 V HA -0.250 3.872 4.120 0.004 0.000 0.248 634 V C 2.314 178.461 176.094 0.089 0.000 1.051 634 V CA 2.136 64.467 62.300 0.053 0.000 1.048 634 V CB -0.603 31.217 31.823 -0.005 0.000 0.666 634 V HN 0.970 nan 8.190 nan 0.000 0.456 635 A N 0.838 123.638 122.820 -0.033 0.000 1.971 635 A HA -0.268 4.054 4.320 0.004 0.000 0.222 635 A C 1.708 179.252 177.584 -0.066 0.000 1.182 635 A CA 2.263 54.292 52.037 -0.014 0.000 0.649 635 A CB -0.688 18.303 19.000 -0.015 0.000 0.818 635 A HN 0.633 nan 8.150 nan 0.000 0.458 636 N N -1.555 117.027 118.700 -0.196 0.000 2.413 636 N HA 0.135 4.878 4.740 0.004 0.000 0.207 636 N C -0.297 174.806 175.510 -0.678 0.000 1.206 636 N CA 0.530 53.327 53.050 -0.423 0.000 0.832 636 N CB -0.079 38.065 38.487 -0.572 0.000 1.037 636 N HN 0.704 nan 8.380 nan 0.000 0.467 637 Y N -2.132 118.127 120.300 -0.068 0.000 2.590 637 Y HA 0.197 4.750 4.550 0.004 0.000 0.263 637 Y C 1.783 177.743 175.900 0.100 0.000 1.069 637 Y CA -0.234 57.850 58.100 -0.027 0.000 1.242 637 Y CB 0.227 38.589 38.460 -0.162 0.000 1.357 637 Y HN -0.186 nan 8.280 nan 0.000 0.556 638 V N 0.454 120.467 119.914 0.166 0.000 2.324 638 V HA -0.309 3.814 4.120 0.004 0.000 0.250 638 V C 1.802 177.960 176.094 0.106 0.000 1.060 638 V CA 2.424 64.797 62.300 0.121 0.000 1.042 638 V CB -0.248 31.620 31.823 0.075 0.000 0.650 638 V HN 0.363 nan 8.190 nan 0.000 0.450 639 D N -1.694 118.768 120.400 0.103 0.000 2.178 639 D HA -0.190 4.452 4.640 0.004 0.000 0.202 639 D C 1.752 178.127 176.300 0.124 0.000 0.974 639 D CA 1.173 55.221 54.000 0.079 0.000 0.841 639 D CB -0.135 40.703 40.800 0.062 0.000 0.953 639 D HN 0.686 nan 8.370 nan 0.000 0.478 640 W N 1.286 122.607 121.300 0.035 0.000 2.409 640 W HA -0.002 4.661 4.660 0.005 0.000 0.299 640 W C 2.084 178.602 176.519 -0.002 0.000 1.203 640 W CA 0.735 58.122 57.345 0.070 0.000 1.298 640 W CB -0.276 29.338 29.460 0.256 0.000 1.127 640 W HN -0.168 nan 8.180 nan 0.000 0.528 641 I N 1.031 121.766 120.570 0.274 0.000 2.179 641 I HA -0.377 3.796 4.170 0.004 0.000 0.242 641 I C 2.153 178.102 176.117 -0.281 0.000 1.088 641 I CA 1.482 62.780 61.300 -0.003 0.000 1.357 641 I CB -0.768 37.278 38.000 0.077 0.000 1.051 641 I HN 0.017 nan 8.210 nan 0.000 0.409 642 N N 0.793 119.392 118.700 -0.169 0.000 2.289 642 N HA -0.179 4.563 4.740 0.004 0.000 0.184 642 N C 1.169 176.517 175.510 -0.271 0.000 1.016 642 N CA 1.271 54.194 53.050 -0.211 0.000 0.872 642 N CB -0.357 38.068 38.487 -0.104 0.000 0.973 642 N HN 0.350 nan 8.380 nan 0.000 0.433 643 D N 0.118 120.340 120.400 -0.296 0.000 2.348 643 D HA -0.023 4.620 4.640 0.004 0.000 0.216 643 D C 1.743 177.805 176.300 -0.396 0.000 0.970 643 D CA 0.511 54.330 54.000 -0.303 0.000 0.889 643 D CB 0.224 40.844 40.800 -0.300 0.000 0.912 643 D HN 0.221 nan 8.370 nan 0.000 0.524 644 R N -0.305 119.858 120.500 -0.562 0.000 2.175 644 R HA 0.246 4.589 4.340 0.004 0.000 0.202 644 R C 1.231 177.055 176.300 -0.793 0.000 1.018 644 R CA 0.010 55.702 56.100 -0.680 0.000 1.029 644 R CB 0.404 30.153 30.300 -0.919 0.000 0.959 644 R HN 0.215 nan 8.270 nan 0.000 0.480 645 I N 0.000 120.054 120.570 -0.860 0.000 2.984 645 I HA 0.000 4.172 4.170 0.004 0.000 0.288 645 I CA 0.000 60.784 61.300 -0.861 0.000 1.566 645 I CB 0.000 37.496 38.000 -0.839 0.000 1.214 645 I HN 0.000 nan 8.210 nan 0.000 0.494