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 3eyw_1_A DATA FIRST_RESID 400 DATA SEQUENCE MRVIIAGFGR FGQITGRLLL SSGVKMVVLD HDPDHIETLR KFGMKVFYGD DATA SEQUENCE ATRMDLLESA GAAKAEVLIN AIDDPQTNLQ LTEMVKEHFP HLQIIARARD DATA SEQUENCE VDHYIRLRQA GVEKPERETF EGALKTGRLA LESLGLGPYE ARERADVFRR DATA SEQUENCE FNIQMVEEMA MVEXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XMILIIYAHP YPHHSHANKR MLEQARTLEG VEIRSLYQLY PDFNIDIAAE DATA SEQUENCE QEALSRADLI VWQHPMQWYS IPPLLKLWID KVFSHGWAYG HGGTALHGKH DATA SEQUENCE LLWAVTTGGG ESHFEIGAHP GFDVLSQPLQ ATAIYCGLNW LPPFAMHCTF DATA SEQUENCE ICDDETLEGQ ARHYKQRLLE WQEAH 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 400 M HA 0.000 nan 4.480 nan 0.000 0.227 400 M C 0.000 176.299 176.300 -0.002 0.000 1.140 400 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 400 M CB 0.000 32.603 32.600 0.006 0.000 1.302 401 R N 0.481 120.984 120.500 0.005 0.000 2.206 401 R HA 0.406 4.758 4.340 0.020 0.000 0.198 401 R C 0.106 176.409 176.300 0.005 0.000 0.986 401 R CA 0.540 56.647 56.100 0.010 0.000 1.029 401 R CB 0.732 31.042 30.300 0.017 0.000 0.966 401 R HN 0.165 nan 8.270 nan 0.000 0.487 402 V N 1.888 121.803 119.914 0.002 0.000 2.588 402 V HA 0.398 4.530 4.120 0.020 0.000 0.304 402 V C -0.460 175.627 176.094 -0.012 0.000 1.042 402 V CA -0.804 61.498 62.300 0.002 0.000 0.877 402 V CB 2.428 34.266 31.823 0.025 0.000 0.996 402 V HN 0.055 nan 8.190 nan 0.000 0.425 403 I N 4.987 125.543 120.570 -0.024 0.000 2.441 403 I HA 0.542 4.724 4.170 0.020 0.000 0.295 403 I C -0.720 175.401 176.117 0.007 0.000 0.994 403 I CA -0.497 60.784 61.300 -0.032 0.000 1.144 403 I CB 1.939 39.891 38.000 -0.080 0.000 1.314 403 I HN 0.416 nan 8.210 nan 0.000 0.445 404 I N 5.256 125.840 120.570 0.024 0.000 2.410 404 I HA 0.472 4.654 4.170 0.020 0.000 0.286 404 I C -0.075 176.092 176.117 0.083 0.000 1.009 404 I CA -0.556 60.797 61.300 0.089 0.000 1.111 404 I CB 1.840 39.947 38.000 0.178 0.000 1.262 404 I HN 0.584 nan 8.210 nan 0.000 0.443 405 A N 5.235 128.106 122.820 0.085 0.000 2.253 405 A HA 0.795 5.127 4.320 0.020 0.000 0.316 405 A C 0.386 178.031 177.584 0.101 0.000 1.327 405 A CA -0.162 51.911 52.037 0.060 0.000 0.917 405 A CB 0.362 19.375 19.000 0.021 0.000 1.162 405 A HN 1.100 nan 8.150 nan 0.000 0.535 406 G N 0.609 109.485 108.800 0.126 0.000 3.338 406 G HA2 0.025 3.997 3.960 0.020 0.000 0.686 406 G HA3 0.025 3.997 3.960 0.020 0.000 0.686 406 G C -0.717 174.385 174.900 0.337 0.000 1.053 406 G CA -0.314 44.890 45.100 0.172 0.000 0.852 406 G HN 1.298 nan 8.290 nan 0.000 0.545 407 F N 3.109 123.126 119.950 0.113 0.000 2.619 407 F HA 0.496 5.038 4.527 0.026 0.000 0.382 407 F C 1.214 177.071 175.800 0.095 0.000 1.466 407 F CA 0.142 58.203 58.000 0.102 0.000 1.137 407 F CB 0.305 39.358 39.000 0.089 0.000 1.205 407 F HN 0.843 nan 8.300 nan 0.000 0.525 408 G N 0.579 109.430 108.800 0.085 0.000 2.714 408 G HA2 0.175 4.147 3.960 0.020 0.000 0.197 408 G HA3 0.175 4.147 3.960 0.020 0.000 0.197 408 G C 0.949 175.753 174.900 -0.160 0.000 1.449 408 G CA -0.473 44.593 45.100 -0.056 0.000 1.065 408 G HN 0.309 nan 8.290 nan 0.000 0.575 409 R N -1.408 119.020 120.500 -0.120 0.000 2.096 409 R HA -0.126 4.225 4.340 0.020 0.000 0.240 409 R C 2.272 178.530 176.300 -0.070 0.000 1.139 409 R CA 1.882 57.917 56.100 -0.108 0.000 0.952 409 R CB -0.519 29.757 30.300 -0.040 0.000 0.854 409 R HN 0.405 nan 8.270 nan 0.000 0.436 410 F N 0.695 120.578 119.950 -0.111 0.000 2.053 410 F HA -0.007 4.532 4.527 0.019 0.000 0.292 410 F C 2.452 178.181 175.800 -0.119 0.000 1.125 410 F CA 1.855 59.808 58.000 -0.079 0.000 1.193 410 F CB -0.876 38.112 39.000 -0.020 0.000 0.996 410 F HN 0.037 nan 8.300 nan 0.000 0.470 411 G N -0.511 108.394 108.800 0.175 0.000 2.505 411 G HA2 -0.339 3.632 3.960 0.020 0.000 0.220 411 G HA3 -0.339 3.632 3.960 0.020 0.000 0.220 411 G C 1.501 176.115 174.900 -0.477 0.000 1.145 411 G CA 1.115 46.234 45.100 0.032 0.000 0.761 411 G HN 0.464 nan 8.290 nan 0.000 0.571 412 Q N -0.561 118.727 119.800 -0.854 0.000 2.061 412 Q HA -0.089 4.263 4.340 0.020 0.000 0.204 412 Q C 2.660 178.325 176.000 -0.559 0.000 0.984 412 Q CA 1.184 56.280 55.803 -1.180 0.000 0.846 412 Q CB -0.165 28.120 28.738 -0.754 0.000 0.902 412 Q HN 0.412 nan 8.270 nan 0.000 0.421 413 I N 0.213 120.557 120.570 -0.377 0.000 2.202 413 I HA -0.218 3.964 4.170 0.020 0.000 0.242 413 I C 2.162 178.160 176.117 -0.199 0.000 1.091 413 I CA 1.481 62.625 61.300 -0.259 0.000 1.368 413 I CB -1.447 36.395 38.000 -0.262 0.000 1.058 413 I HN 0.240 nan 8.210 nan 0.000 0.410 414 T N 0.867 115.286 114.554 -0.225 0.000 2.720 414 T HA -0.138 4.224 4.350 0.020 0.000 0.268 414 T C 1.900 176.606 174.700 0.010 0.000 1.037 414 T CA 1.609 63.641 62.100 -0.113 0.000 1.144 414 T CB -0.698 68.120 68.868 -0.085 0.000 0.864 414 T HN 0.544 nan 8.240 nan 0.000 0.444 415 G N 0.949 109.799 108.800 0.084 0.000 2.403 415 G HA2 -0.140 3.832 3.960 0.020 0.000 0.216 415 G HA3 -0.140 3.832 3.960 0.020 0.000 0.216 415 G C 1.728 176.728 174.900 0.167 0.000 1.154 415 G CA 0.149 45.404 45.100 0.258 0.000 0.784 415 G HN 0.398 nan 8.290 nan 0.000 0.538 416 R N -0.669 119.877 120.500 0.076 0.000 2.092 416 R HA 0.070 4.422 4.340 0.020 0.000 0.231 416 R C 2.427 178.744 176.300 0.029 0.000 1.119 416 R CA 0.796 56.926 56.100 0.050 0.000 0.970 416 R CB -0.432 29.864 30.300 -0.006 0.000 0.864 416 R HN 0.347 nan 8.270 nan 0.000 0.440 417 L N 1.180 122.406 121.223 0.004 0.000 2.012 417 L HA -0.176 4.176 4.340 0.020 0.000 0.210 417 L C 1.912 178.801 176.870 0.032 0.000 1.073 417 L CA 1.736 56.581 54.840 0.009 0.000 0.748 417 L CB -0.392 41.661 42.059 -0.010 0.000 0.891 417 L HN 0.144 nan 8.230 nan 0.000 0.431 418 L N -1.307 119.943 121.223 0.045 0.000 2.079 418 L HA -0.256 4.096 4.340 0.020 0.000 0.210 418 L C 2.554 179.458 176.870 0.057 0.000 1.081 418 L CA 1.281 56.154 54.840 0.055 0.000 0.752 418 L CB -0.587 41.512 42.059 0.066 0.000 0.896 418 L HN 0.340 nan 8.230 nan 0.000 0.433 419 L N -0.942 120.320 121.223 0.066 0.000 2.046 419 L HA -0.197 4.155 4.340 0.020 0.000 0.208 419 L C 2.671 179.570 176.870 0.048 0.000 1.077 419 L CA 1.057 55.934 54.840 0.061 0.000 0.747 419 L CB -0.405 41.699 42.059 0.076 0.000 0.896 419 L HN 0.174 nan 8.230 nan 0.000 0.432 420 S N -1.135 114.591 115.700 0.043 0.000 2.440 420 S HA -0.147 4.335 4.470 0.020 0.000 0.238 420 S C 1.867 176.489 174.600 0.036 0.000 1.010 420 S CA 1.168 59.390 58.200 0.036 0.000 0.972 420 S CB -0.081 63.137 63.200 0.029 0.000 0.774 420 S HN 0.292 nan 8.310 nan 0.000 0.501 421 S N -0.319 115.405 115.700 0.040 0.000 2.577 421 S HA 0.370 4.852 4.470 0.020 0.000 0.219 421 S C 1.220 175.844 174.600 0.040 0.000 0.962 421 S CA 0.369 58.595 58.200 0.042 0.000 0.921 421 S CB 0.272 63.501 63.200 0.048 0.000 0.789 421 S HN 0.695 nan 8.310 nan 0.000 0.497 422 G N 1.296 110.119 108.800 0.039 0.000 2.198 422 G HA2 -0.236 3.736 3.960 0.020 0.000 0.260 422 G HA3 -0.236 3.736 3.960 0.020 0.000 0.260 422 G C 0.085 175.007 174.900 0.036 0.000 1.025 422 G CA 0.214 45.336 45.100 0.036 0.000 0.769 422 G HN 0.421 nan 8.290 nan 0.000 0.507 423 V N 0.271 120.209 119.914 0.040 0.000 2.583 423 V HA 0.339 4.471 4.120 0.020 0.000 0.287 423 V C 0.844 176.960 176.094 0.037 0.000 1.051 423 V CA -0.111 62.212 62.300 0.038 0.000 1.010 423 V CB 1.470 33.318 31.823 0.043 0.000 0.988 423 V HN 0.344 nan 8.190 nan 0.000 0.478 424 K N 6.583 127.001 120.400 0.030 0.000 2.201 424 K HA 0.722 5.054 4.320 0.020 0.000 0.278 424 K C -0.310 176.303 176.600 0.023 0.000 1.027 424 K CA -0.232 56.071 56.287 0.027 0.000 0.909 424 K CB 1.242 33.755 32.500 0.022 0.000 1.062 424 K HN 0.790 nan 8.250 nan 0.000 0.465 425 M N -0.592 119.021 119.600 0.021 0.000 2.622 425 M HA 0.555 5.047 4.480 0.020 0.000 0.276 425 M C -1.537 174.768 176.300 0.009 0.000 1.265 425 M CA -1.145 54.162 55.300 0.012 0.000 0.850 425 M CB 1.849 34.460 32.600 0.019 0.000 1.720 425 M HN 0.182 nan 8.290 nan 0.000 0.465 426 V N 1.651 121.562 119.914 -0.006 0.000 2.656 426 V HA 0.703 4.835 4.120 0.020 0.000 0.307 426 V C -0.860 175.224 176.094 -0.016 0.000 1.051 426 V CA -0.670 61.639 62.300 0.016 0.000 0.893 426 V CB 2.096 33.893 31.823 -0.043 0.000 0.999 426 V HN 0.728 nan 8.190 nan 0.000 0.426 427 V N 5.796 125.710 119.914 0.000 0.000 2.444 427 V HA 0.519 4.651 4.120 0.020 0.000 0.294 427 V C -0.710 175.392 176.094 0.015 0.000 1.022 427 V CA -0.554 61.665 62.300 -0.136 0.000 0.850 427 V CB 1.665 33.117 31.823 -0.619 0.000 0.992 427 V HN 0.593 nan 8.190 nan 0.000 0.426 428 L N 4.565 125.801 121.223 0.021 0.000 2.307 428 L HA 0.651 5.003 4.340 0.020 0.000 0.284 428 L C -0.188 176.720 176.870 0.063 0.000 1.023 428 L CA 0.373 55.246 54.840 0.055 0.000 0.810 428 L CB 1.516 43.581 42.059 0.009 0.000 1.231 428 L HN 0.661 nan 8.230 nan 0.000 0.423 429 D N 0.557 121.006 120.400 0.082 0.000 2.819 429 D HA 0.190 4.842 4.640 0.020 0.000 0.232 429 D C -0.485 175.857 176.300 0.071 0.000 1.160 429 D CA -0.313 53.758 54.000 0.119 0.000 0.858 429 D CB 1.642 42.586 40.800 0.241 0.000 1.610 429 D HN 0.687 nan 8.370 nan 0.000 0.481 430 H N 1.472 120.502 119.070 -0.067 0.000 2.507 430 H HA 0.248 4.816 4.556 0.019 0.000 0.294 430 H C -0.920 174.444 175.328 0.059 0.000 1.064 430 H CA -0.508 55.422 56.048 -0.197 0.000 1.138 430 H CB -0.015 29.614 29.762 -0.222 0.000 1.515 430 H HN 0.150 nan 8.280 nan 0.000 0.547 431 D N 1.786 122.362 120.400 0.294 0.000 2.453 431 D HA 0.186 4.838 4.640 0.020 0.000 0.238 431 D C -2.009 174.380 176.300 0.148 0.000 1.088 431 D CA -1.873 52.186 54.000 0.098 0.000 0.854 431 D CB 2.259 42.926 40.800 -0.221 0.000 1.076 431 D HN 0.045 nan 8.370 nan 0.000 0.533 432 P HA -0.081 nan 4.420 nan 0.000 0.219 432 P C 0.665 178.001 177.300 0.059 0.000 1.146 432 P CA 0.766 63.905 63.100 0.066 0.000 0.808 432 P CB 0.525 32.190 31.700 -0.059 0.000 0.779 433 D N -1.764 118.658 120.400 0.037 0.000 2.123 433 D HA -0.125 4.527 4.640 0.020 0.000 0.200 433 D C 1.891 178.316 176.300 0.208 0.000 0.976 433 D CA 1.150 55.203 54.000 0.088 0.000 0.831 433 D CB -0.828 40.014 40.800 0.070 0.000 0.974 433 D HN 0.414 nan 8.370 nan 0.000 0.469 434 H N 0.231 119.367 119.070 0.110 0.000 2.389 434 H HA 0.040 4.607 4.556 0.019 0.000 0.299 434 H C 2.297 177.707 175.328 0.137 0.000 1.081 434 H CA 0.242 56.362 56.048 0.120 0.000 1.345 434 H CB 0.279 30.124 29.762 0.137 0.000 1.393 434 H HN 0.071 nan 8.280 nan 0.000 0.520 435 I N 0.758 121.484 120.570 0.261 0.000 2.226 435 I HA -0.244 3.938 4.170 0.020 0.000 0.245 435 I C 2.675 178.877 176.117 0.141 0.000 1.100 435 I CA 1.176 62.589 61.300 0.188 0.000 1.374 435 I CB -0.084 38.013 38.000 0.163 0.000 1.057 435 I HN 0.250 nan 8.210 nan 0.000 0.413 436 E N 1.242 121.516 120.200 0.125 0.000 2.033 436 E HA -0.233 4.129 4.350 0.020 0.000 0.199 436 E C 2.034 178.714 176.600 0.132 0.000 1.011 436 E CA 2.673 59.133 56.400 0.100 0.000 0.815 436 E CB -0.538 29.210 29.700 0.081 0.000 0.755 436 E HN 0.356 nan 8.360 nan 0.000 0.451 437 T N 0.935 115.587 114.554 0.164 0.000 2.737 437 T HA -0.159 4.203 4.350 0.020 0.000 0.269 437 T C 1.924 176.787 174.700 0.272 0.000 1.040 437 T CA 1.559 63.783 62.100 0.207 0.000 1.142 437 T CB -0.310 68.657 68.868 0.165 0.000 0.861 437 T HN 0.120 nan 8.240 nan 0.000 0.456 438 L N 0.108 121.457 121.223 0.211 0.000 2.156 438 L HA 0.014 4.366 4.340 0.020 0.000 0.208 438 L C 2.926 179.919 176.870 0.206 0.000 1.095 438 L CA 0.966 55.939 54.840 0.221 0.000 0.770 438 L CB -0.374 41.819 42.059 0.223 0.000 0.914 438 L HN 0.120 nan 8.230 nan 0.000 0.439 439 R N 0.391 120.976 120.500 0.141 0.000 2.081 439 R HA -0.182 4.170 4.340 0.020 0.000 0.235 439 R C 2.205 178.556 176.300 0.086 0.000 1.131 439 R CA 1.253 57.403 56.100 0.084 0.000 0.960 439 R CB -0.398 29.928 30.300 0.043 0.000 0.856 439 R HN 0.328 nan 8.270 nan 0.000 0.436 440 K N -0.211 120.253 120.400 0.105 0.000 2.211 440 K HA -0.122 4.210 4.320 0.020 0.000 0.204 440 K C 1.158 177.698 176.600 -0.100 0.000 1.047 440 K CA 1.246 57.538 56.287 0.008 0.000 0.935 440 K CB -0.043 32.462 32.500 0.009 0.000 0.728 440 K HN 0.081 nan 8.250 nan 0.000 0.452 441 F N -0.271 119.694 119.950 0.025 0.000 2.639 441 F HA 0.216 4.754 4.527 0.017 0.000 0.300 441 F C 1.192 177.009 175.800 0.029 0.000 1.109 441 F CA 0.095 58.110 58.000 0.025 0.000 1.335 441 F CB 0.821 39.838 39.000 0.028 0.000 1.014 441 F HN 0.108 nan 8.300 nan 0.000 0.537 442 G N 0.844 109.726 108.800 0.137 0.000 2.153 442 G HA2 -0.353 3.619 3.960 0.020 0.000 0.252 442 G HA3 -0.353 3.619 3.960 0.020 0.000 0.252 442 G C 0.223 175.179 174.900 0.094 0.000 0.994 442 G CA -0.063 45.090 45.100 0.088 0.000 0.698 442 G HN 0.285 nan 8.290 nan 0.000 0.521 443 M N 0.266 119.945 119.600 0.131 0.000 2.113 443 M HA 0.426 4.918 4.480 0.020 0.000 0.352 443 M C 0.327 176.646 176.300 0.031 0.000 1.170 443 M CA -0.104 55.264 55.300 0.114 0.000 1.053 443 M CB 1.274 34.010 32.600 0.227 0.000 1.601 443 M HN 0.055 nan 8.290 nan 0.000 0.459 444 K N 2.674 123.041 120.400 -0.056 0.000 2.234 444 K HA 0.586 4.917 4.320 0.020 0.000 0.277 444 K C -1.267 175.156 176.600 -0.296 0.000 1.038 444 K CA -0.395 55.783 56.287 -0.181 0.000 0.888 444 K CB 1.211 33.577 32.500 -0.223 0.000 1.091 444 K HN 0.401 nan 8.250 nan 0.000 0.467 445 V N 4.542 124.273 119.914 -0.306 0.000 2.656 445 V HA 0.421 4.552 4.120 0.020 0.000 0.307 445 V C -0.793 175.120 176.094 -0.301 0.000 1.051 445 V CA -0.954 61.188 62.300 -0.264 0.000 0.893 445 V CB 1.264 33.042 31.823 -0.076 0.000 0.999 445 V HN 0.535 nan 8.190 nan 0.000 0.426 446 F N 3.013 122.953 119.950 -0.016 0.000 2.394 446 F HA 0.420 4.949 4.527 0.003 0.000 0.340 446 F C -0.028 175.823 175.800 0.084 0.000 1.105 446 F CA -0.381 57.643 58.000 0.039 0.000 1.124 446 F CB 0.792 39.794 39.000 0.003 0.000 1.145 446 F HN 0.517 nan 8.300 nan 0.000 0.505 447 Y N 2.257 122.674 120.300 0.194 0.000 2.402 447 Y HA 0.542 5.102 4.550 0.017 0.000 0.333 447 Y C 0.193 176.177 175.900 0.141 0.000 1.076 447 Y CA -0.021 58.165 58.100 0.143 0.000 1.299 447 Y CB 0.375 38.895 38.460 0.099 0.000 1.197 447 Y HN 0.690 nan 8.280 nan 0.000 0.517 448 G N 4.627 113.041 108.800 -0.643 0.000 2.358 448 G HA2 0.094 4.066 3.960 0.020 0.000 0.301 448 G HA3 0.094 4.066 3.960 0.020 0.000 0.301 448 G C -2.175 172.561 174.900 -0.273 0.000 1.539 448 G CA -1.129 43.705 45.100 -0.442 0.000 0.893 448 G HN 0.581 nan 8.290 nan 0.000 0.636 449 D N 0.809 121.114 120.400 -0.158 0.000 2.338 449 D HA 0.468 5.120 4.640 0.020 0.000 0.255 449 D C 1.403 177.663 176.300 -0.066 0.000 1.237 449 D CA 0.474 54.434 54.000 -0.067 0.000 0.883 449 D CB 1.359 42.162 40.800 0.004 0.000 1.087 449 D HN 0.699 nan 8.370 nan 0.000 0.485 450 A N 3.060 125.832 122.820 -0.079 0.000 2.172 450 A HA -0.100 4.231 4.320 0.020 0.000 0.216 450 A C 1.845 179.417 177.584 -0.020 0.000 1.154 450 A CA 1.420 53.428 52.037 -0.048 0.000 0.701 450 A CB -0.594 18.379 19.000 -0.045 0.000 0.789 450 A HN 0.655 nan 8.150 nan 0.000 0.465 451 T N -2.405 112.137 114.554 -0.020 0.000 3.160 451 T HA 0.102 4.463 4.350 0.020 0.000 0.257 451 T C 0.707 175.412 174.700 0.009 0.000 1.147 451 T CA -0.134 61.968 62.100 0.004 0.000 1.064 451 T CB -0.325 68.544 68.868 0.003 0.000 0.949 451 T HN 0.352 nan 8.240 nan 0.000 0.526 452 R N 1.167 121.666 120.500 -0.000 0.000 2.196 452 R HA 0.325 4.677 4.340 0.020 0.000 0.340 452 R C 0.905 177.208 176.300 0.005 0.000 1.043 452 R CA -0.553 55.545 56.100 -0.004 0.000 0.883 452 R CB 0.876 31.171 30.300 -0.008 0.000 1.078 452 R HN 0.222 nan 8.270 nan 0.000 0.462 453 M N 1.938 121.531 119.600 -0.011 0.000 2.358 453 M HA -0.156 4.336 4.480 0.020 0.000 0.264 453 M C 1.517 177.849 176.300 0.055 0.000 1.064 453 M CA 1.476 56.792 55.300 0.026 0.000 1.093 453 M CB -0.700 31.784 32.600 -0.194 0.000 1.401 453 M HN 0.568 nan 8.290 nan 0.000 0.440 454 D N 0.204 120.606 120.400 0.003 0.000 2.117 454 D HA -0.170 4.482 4.640 0.020 0.000 0.198 454 D C 2.083 178.381 176.300 -0.002 0.000 0.982 454 D CA 1.107 55.111 54.000 0.006 0.000 0.828 454 D CB -0.710 40.086 40.800 -0.007 0.000 0.967 454 D HN 0.352 nan 8.370 nan 0.000 0.464 455 L N -0.441 120.774 121.223 -0.013 0.000 2.056 455 L HA -0.135 4.217 4.340 0.020 0.000 0.207 455 L C 2.739 179.569 176.870 -0.067 0.000 1.078 455 L CA 0.400 55.215 54.840 -0.041 0.000 0.749 455 L CB -0.379 41.657 42.059 -0.039 0.000 0.901 455 L HN 0.032 nan 8.230 nan 0.000 0.433 456 L N 0.244 121.440 121.223 -0.044 0.000 2.017 456 L HA -0.243 4.109 4.340 0.020 0.000 0.208 456 L C 2.569 179.332 176.870 -0.180 0.000 1.073 456 L CA 1.802 56.576 54.840 -0.109 0.000 0.745 456 L CB -0.617 41.415 42.059 -0.044 0.000 0.894 456 L HN 0.284 nan 8.230 nan 0.000 0.432 457 E N -0.883 119.295 120.200 -0.038 0.000 2.070 457 E HA -0.253 4.109 4.350 0.020 0.000 0.197 457 E C 2.095 178.660 176.600 -0.058 0.000 1.004 457 E CA 1.771 58.175 56.400 0.006 0.000 0.805 457 E CB -0.066 29.725 29.700 0.152 0.000 0.744 457 E HN 0.619 nan 8.360 nan 0.000 0.451 458 S N 0.016 115.675 115.700 -0.068 0.000 2.453 458 S HA 0.048 4.530 4.470 0.020 0.000 0.231 458 S C 2.047 176.552 174.600 -0.158 0.000 1.005 458 S CA 0.601 58.741 58.200 -0.099 0.000 0.949 458 S CB 0.090 63.232 63.200 -0.096 0.000 0.774 458 S HN 0.396 nan 8.310 nan 0.000 0.510 459 A N 1.310 124.020 122.820 -0.183 0.000 2.168 459 A HA 0.481 4.813 4.320 0.020 0.000 0.215 459 A C 1.718 179.199 177.584 -0.173 0.000 1.152 459 A CA 0.716 52.624 52.037 -0.216 0.000 0.716 459 A CB -1.045 17.835 19.000 -0.200 0.000 0.794 459 A HN 1.519 nan 8.150 nan 0.000 0.465 460 G N -2.468 106.236 108.800 -0.160 0.000 2.145 460 G HA2 0.107 4.079 3.960 0.020 0.000 0.176 460 G HA3 0.107 4.079 3.960 0.020 0.000 0.176 460 G C 0.904 175.705 174.900 -0.166 0.000 1.013 460 G CA 0.691 45.714 45.100 -0.128 0.000 0.689 460 G HN 1.237 nan 8.290 nan 0.000 0.506 461 A N 0.032 122.660 122.820 -0.320 0.000 1.978 461 A HA 0.345 4.677 4.320 0.020 0.000 0.220 461 A C 2.748 180.180 177.584 -0.253 0.000 1.170 461 A CA 2.489 54.190 52.037 -0.559 0.000 0.636 461 A CB -0.576 17.578 19.000 -1.410 0.000 0.810 461 A HN 1.857 nan 8.150 nan 0.000 0.448 462 A N -0.791 121.991 122.820 -0.064 0.000 2.067 462 A HA -0.067 4.265 4.320 0.020 0.000 0.219 462 A C 2.017 179.631 177.584 0.049 0.000 1.158 462 A CA 1.590 53.724 52.037 0.162 0.000 0.661 462 A CB -0.213 18.872 19.000 0.142 0.000 0.801 462 A HN 0.523 nan 8.150 nan 0.000 0.452 463 K N -0.910 119.519 120.400 0.048 0.000 2.354 463 K HA 0.353 4.685 4.320 0.020 0.000 0.194 463 K C 0.687 177.330 176.600 0.072 0.000 1.038 463 K CA 0.347 56.651 56.287 0.028 0.000 1.052 463 K CB 0.371 32.869 32.500 -0.003 0.000 0.861 463 K HN 0.402 nan 8.250 nan 0.000 0.535 464 A N 1.479 124.346 122.820 0.078 0.000 2.332 464 A HA 0.096 4.428 4.320 0.020 0.000 0.258 464 A C 0.581 178.207 177.584 0.071 0.000 1.087 464 A CA -0.114 51.944 52.037 0.035 0.000 0.802 464 A CB 0.493 19.470 19.000 -0.038 0.000 1.042 464 A HN 0.179 nan 8.150 nan 0.000 0.489 465 E N -0.375 119.845 120.200 0.033 0.000 2.162 465 E HA 0.164 4.526 4.350 0.020 0.000 0.193 465 E C -0.576 176.018 176.600 -0.011 0.000 0.953 465 E CA 0.529 56.949 56.400 0.032 0.000 0.849 465 E CB 0.444 30.163 29.700 0.033 0.000 0.810 465 E HN 0.384 nan 8.360 nan 0.000 0.470 466 V N 1.943 121.848 119.914 -0.015 0.000 2.588 466 V HA 0.320 4.452 4.120 0.020 0.000 0.304 466 V C -0.963 175.117 176.094 -0.024 0.000 1.042 466 V CA -0.754 61.537 62.300 -0.014 0.000 0.877 466 V CB 2.037 33.867 31.823 0.012 0.000 0.996 466 V HN 0.094 nan 8.190 nan 0.000 0.425 467 L N 5.980 127.186 121.223 -0.028 0.000 2.305 467 L HA 0.651 5.003 4.340 0.020 0.000 0.284 467 L C -0.608 176.274 176.870 0.020 0.000 1.013 467 L CA -0.202 54.629 54.840 -0.016 0.000 0.819 467 L CB 1.176 43.214 42.059 -0.036 0.000 1.227 467 L HN 0.578 nan 8.230 nan 0.000 0.417 468 I N 5.018 125.617 120.570 0.048 0.000 2.291 468 I HA 0.180 4.362 4.170 0.020 0.000 0.292 468 I C 0.059 176.230 176.117 0.090 0.000 1.064 468 I CA -0.214 61.138 61.300 0.088 0.000 1.269 468 I CB 0.575 38.651 38.000 0.128 0.000 1.418 468 I HN 0.583 nan 8.210 nan 0.000 0.485 469 N N 6.286 125.028 118.700 0.070 0.000 2.555 469 N HA 0.253 5.005 4.740 0.020 0.000 0.244 469 N C 0.221 175.761 175.510 0.050 0.000 1.114 469 N CA -0.055 53.025 53.050 0.050 0.000 0.963 469 N CB 1.114 39.615 38.487 0.025 0.000 1.276 469 N HN 0.694 nan 8.380 nan 0.000 0.510 470 A N 4.593 127.465 122.820 0.086 0.000 2.545 470 A HA 0.302 4.634 4.320 0.020 0.000 0.277 470 A C 0.656 178.247 177.584 0.011 0.000 1.301 470 A CA -0.442 51.641 52.037 0.077 0.000 0.935 470 A CB -0.283 18.907 19.000 0.316 0.000 1.093 470 A HN 0.618 nan 8.150 nan 0.000 0.519 471 I N 1.307 121.872 120.570 -0.008 0.000 2.588 471 I HA 0.026 4.208 4.170 0.020 0.000 0.283 471 I C 1.239 177.338 176.117 -0.031 0.000 1.119 471 I CA -0.332 60.953 61.300 -0.024 0.000 1.419 471 I CB 1.091 39.066 38.000 -0.042 0.000 1.394 471 I HN 0.484 nan 8.210 nan 0.000 0.562 472 D N 3.559 123.947 120.400 -0.020 0.000 2.137 472 D HA -0.132 4.520 4.640 0.020 0.000 0.202 472 D C 0.659 176.950 176.300 -0.016 0.000 0.970 472 D CA 0.446 54.439 54.000 -0.012 0.000 0.837 472 D CB -0.494 40.319 40.800 0.022 0.000 0.981 472 D HN 0.501 nan 8.370 nan 0.000 0.475 473 D N 1.134 121.515 120.400 -0.031 0.000 2.401 473 D HA 0.064 4.715 4.640 0.020 0.000 0.254 473 D C -1.663 174.540 176.300 -0.161 0.000 1.192 473 D CA -1.470 52.491 54.000 -0.065 0.000 0.885 473 D CB 1.628 42.407 40.800 -0.035 0.000 1.147 473 D HN -0.154 nan 8.370 nan 0.000 0.478 474 P HA -0.198 nan 4.420 nan 0.000 0.215 474 P C 1.187 178.258 177.300 -0.383 0.000 1.157 474 P CA 1.169 63.843 63.100 -0.710 0.000 0.874 474 P CB 0.182 31.509 31.700 -0.622 0.000 0.790 475 Q N -1.038 118.643 119.800 -0.199 0.000 2.079 475 Q HA -0.091 4.261 4.340 0.020 0.000 0.200 475 Q C 2.163 178.124 176.000 -0.065 0.000 0.974 475 Q CA 1.732 57.472 55.803 -0.104 0.000 0.840 475 Q CB -1.757 26.942 28.738 -0.064 0.000 0.898 475 Q HN 0.285 nan 8.270 nan 0.000 0.430 476 T N 2.018 116.537 114.554 -0.059 0.000 2.708 476 T HA -0.141 4.221 4.350 0.020 0.000 0.266 476 T C 1.639 176.323 174.700 -0.025 0.000 1.037 476 T CA 1.361 63.439 62.100 -0.036 0.000 1.146 476 T CB -0.320 68.523 68.868 -0.042 0.000 0.865 476 T HN 0.331 nan 8.240 nan 0.000 0.435 477 N N 1.403 120.087 118.700 -0.027 0.000 2.069 477 N HA -0.093 4.658 4.740 0.020 0.000 0.191 477 N C 1.917 177.465 175.510 0.064 0.000 1.031 477 N CA 1.344 54.416 53.050 0.036 0.000 0.852 477 N CB -0.422 38.137 38.487 0.119 0.000 1.018 477 N HN 0.369 nan 8.380 nan 0.000 0.423 478 L N 0.825 122.079 121.223 0.052 0.000 2.083 478 L HA -0.156 4.196 4.340 0.020 0.000 0.209 478 L C 2.736 179.622 176.870 0.027 0.000 1.083 478 L CA 1.093 55.963 54.840 0.050 0.000 0.752 478 L CB -0.375 41.701 42.059 0.029 0.000 0.899 478 L HN 0.248 nan 8.230 nan 0.000 0.433 479 Q N -0.559 119.249 119.800 0.014 0.000 2.020 479 Q HA -0.260 4.092 4.340 0.020 0.000 0.202 479 Q C 2.213 178.233 176.000 0.032 0.000 0.982 479 Q CA 1.577 57.391 55.803 0.019 0.000 0.838 479 Q CB -0.345 28.399 28.738 0.011 0.000 0.899 479 Q HN 0.305 nan 8.270 nan 0.000 0.423 480 L N 0.700 121.940 121.223 0.029 0.000 1.971 480 L HA -0.249 4.103 4.340 0.020 0.000 0.215 480 L C 2.128 179.031 176.870 0.054 0.000 1.072 480 L CA 2.296 57.160 54.840 0.041 0.000 0.758 480 L CB -1.149 40.925 42.059 0.026 0.000 0.889 480 L HN 0.199 nan 8.230 nan 0.000 0.433 481 T N -0.288 114.291 114.554 0.042 0.000 2.597 481 T HA -0.229 4.133 4.350 0.020 0.000 0.267 481 T C 1.716 176.437 174.700 0.035 0.000 1.053 481 T CA 1.803 63.923 62.100 0.035 0.000 1.165 481 T CB -0.368 68.514 68.868 0.024 0.000 0.863 481 T HN 0.392 nan 8.240 nan 0.000 0.427 482 E N 0.768 120.986 120.200 0.030 0.000 2.077 482 E HA -0.024 4.338 4.350 0.020 0.000 0.193 482 E C 2.198 178.819 176.600 0.035 0.000 0.989 482 E CA 1.028 57.441 56.400 0.021 0.000 0.800 482 E CB -0.440 29.268 29.700 0.014 0.000 0.746 482 E HN 0.559 nan 8.360 nan 0.000 0.452 483 M N -0.048 119.598 119.600 0.076 0.000 2.175 483 M HA -0.114 4.378 4.480 0.020 0.000 0.264 483 M C 2.327 178.743 176.300 0.194 0.000 1.063 483 M CA 0.874 56.266 55.300 0.153 0.000 1.119 483 M CB -0.059 32.631 32.600 0.151 0.000 1.377 483 M HN -0.068 nan 8.290 nan 0.000 0.415 484 V N 1.411 121.427 119.914 0.169 0.000 2.427 484 V HA -0.257 3.875 4.120 0.020 0.000 0.248 484 V C 2.288 178.461 176.094 0.133 0.000 1.051 484 V CA 2.023 64.464 62.300 0.236 0.000 1.048 484 V CB -0.849 31.081 31.823 0.179 0.000 0.666 484 V HN 0.547 nan 8.190 nan 0.000 0.456 485 K N 0.513 120.945 120.400 0.053 0.000 2.296 485 K HA -0.137 4.195 4.320 0.020 0.000 0.200 485 K C 1.947 178.522 176.600 -0.041 0.000 1.048 485 K CA 1.569 57.862 56.287 0.010 0.000 0.966 485 K CB -0.121 32.378 32.500 -0.003 0.000 0.754 485 K HN 0.544 nan 8.250 nan 0.000 0.466 486 E N 0.734 120.878 120.200 -0.093 0.000 2.046 486 E HA -0.170 4.192 4.350 0.020 0.000 0.190 486 E C 1.223 177.594 176.600 -0.382 0.000 0.982 486 E CA 1.125 57.377 56.400 -0.246 0.000 0.800 486 E CB 0.041 29.543 29.700 -0.330 0.000 0.756 486 E HN 0.594 nan 8.360 nan 0.000 0.449 487 H N -2.029 116.893 119.070 -0.247 0.000 2.553 487 H HA 0.172 4.740 4.556 0.020 0.000 0.276 487 H C -0.164 174.706 175.328 -0.764 0.000 0.979 487 H CA 0.467 56.180 56.048 -0.558 0.000 1.268 487 H CB 0.508 29.775 29.762 -0.825 0.000 1.450 487 H HN 0.029 nan 8.280 nan 0.000 0.527 488 F N 1.464 121.507 119.950 0.155 0.000 2.523 488 F HA 0.265 4.806 4.527 0.024 0.000 0.322 488 F C -1.857 173.946 175.800 0.005 0.000 1.361 488 F CA -1.970 56.117 58.000 0.145 0.000 1.151 488 F CB 1.500 40.529 39.000 0.049 0.000 1.391 488 F HN 0.026 nan 8.300 nan 0.000 0.566 489 P HA -0.196 nan 4.420 nan 0.000 0.223 489 P C 1.312 178.674 177.300 0.103 0.000 1.151 489 P CA 1.523 64.688 63.100 0.108 0.000 0.787 489 P CB -0.123 31.627 31.700 0.083 0.000 0.788 490 H N -1.119 118.000 119.070 0.081 0.000 2.529 490 H HA 0.087 4.654 4.556 0.018 0.000 0.277 490 H C 0.657 176.021 175.328 0.061 0.000 0.999 490 H CA -0.175 55.910 56.048 0.062 0.000 1.256 490 H CB -0.907 28.894 29.762 0.065 0.000 1.402 490 H HN 0.077 nan 8.280 nan 0.000 0.566 491 L N 3.054 123.914 121.223 -0.605 0.000 2.313 491 L HA 0.139 4.491 4.340 0.020 0.000 0.282 491 L C -0.072 176.709 176.870 -0.148 0.000 1.092 491 L CA -0.050 54.537 54.840 -0.422 0.000 0.831 491 L CB 1.055 42.842 42.059 -0.453 0.000 1.159 491 L HN 0.156 nan 8.230 nan 0.000 0.442 492 Q N 5.106 124.857 119.800 -0.082 0.000 2.286 492 Q HA 0.328 4.680 4.340 0.020 0.000 0.267 492 Q C -0.790 175.193 176.000 -0.028 0.000 1.028 492 Q CA 0.305 56.087 55.803 -0.036 0.000 0.901 492 Q CB 0.871 29.602 28.738 -0.012 0.000 1.183 492 Q HN 0.566 nan 8.270 nan 0.000 0.392 493 I N 4.453 125.011 120.570 -0.020 0.000 2.315 493 I HA 0.283 4.465 4.170 0.020 0.000 0.291 493 I C -0.294 175.821 176.117 -0.003 0.000 1.006 493 I CA -0.374 60.920 61.300 -0.010 0.000 1.265 493 I CB 0.760 38.754 38.000 -0.010 0.000 1.387 493 I HN 0.437 nan 8.210 nan 0.000 0.475 494 I N 6.128 126.707 120.570 0.015 0.000 2.339 494 I HA 0.601 4.783 4.170 0.020 0.000 0.290 494 I C 0.080 176.220 176.117 0.039 0.000 0.994 494 I CA -0.243 61.075 61.300 0.030 0.000 1.191 494 I CB 1.616 39.648 38.000 0.054 0.000 1.343 494 I HN 0.625 nan 8.210 nan 0.000 0.458 495 A N 6.612 129.439 122.820 0.011 0.000 2.386 495 A HA 0.668 5.000 4.320 0.020 0.000 0.311 495 A C -0.472 177.079 177.584 -0.055 0.000 1.068 495 A CA -0.747 51.276 52.037 -0.024 0.000 0.743 495 A CB 1.444 20.402 19.000 -0.070 0.000 1.258 495 A HN 0.778 nan 8.150 nan 0.000 0.429 496 R N 1.513 121.929 120.500 -0.140 0.000 2.441 496 R HA 0.605 4.957 4.340 0.020 0.000 0.284 496 R C -0.380 175.726 176.300 -0.322 0.000 1.070 496 R CA 0.205 56.098 56.100 -0.346 0.000 1.047 496 R CB 0.824 30.659 30.300 -0.775 0.000 1.016 496 R HN 0.892 nan 8.270 nan 0.000 0.477 497 A N 3.868 126.509 122.820 -0.298 0.000 2.355 497 A HA 0.275 4.606 4.320 0.020 0.000 0.317 497 A C 0.624 178.175 177.584 -0.055 0.000 1.094 497 A CA -0.854 50.942 52.037 -0.403 0.000 0.764 497 A CB 1.521 20.355 19.000 -0.277 0.000 1.230 497 A HN 1.067 nan 8.150 nan 0.000 0.448 498 R N 0.890 121.548 120.500 0.264 0.000 2.075 498 R HA -0.037 4.315 4.340 0.020 0.000 0.232 498 R C -0.108 176.267 176.300 0.125 0.000 1.126 498 R CA 2.289 58.498 56.100 0.183 0.000 0.963 498 R CB 0.010 30.428 30.300 0.196 0.000 0.858 498 R HN 0.883 nan 8.270 nan 0.000 0.435 499 D N -3.096 117.392 120.400 0.147 0.000 2.768 499 D HA 0.041 4.693 4.640 0.020 0.000 0.327 499 D C 0.595 176.952 176.300 0.095 0.000 1.302 499 D CA -0.580 53.480 54.000 0.100 0.000 0.897 499 D CB 0.702 41.556 40.800 0.090 0.000 1.420 499 D HN -0.222 nan 8.370 nan 0.000 0.494 500 V N -0.082 119.859 119.914 0.046 0.000 2.295 500 V HA -0.196 3.936 4.120 0.020 0.000 0.246 500 V C 1.939 178.102 176.094 0.114 0.000 1.049 500 V CA 2.474 64.787 62.300 0.022 0.000 1.024 500 V CB -0.898 30.904 31.823 -0.034 0.000 0.648 500 V HN 0.781 nan 8.190 nan 0.000 0.447 501 D N -0.901 119.561 120.400 0.103 0.000 2.123 501 D HA -0.276 4.375 4.640 0.020 0.000 0.196 501 D C 2.126 178.525 176.300 0.165 0.000 0.992 501 D CA 1.891 55.957 54.000 0.109 0.000 0.833 501 D CB -0.195 40.652 40.800 0.078 0.000 0.954 501 D HN 0.676 nan 8.370 nan 0.000 0.455 502 H N -1.920 117.185 119.070 0.058 0.000 2.363 502 H HA -0.160 4.408 4.556 0.019 0.000 0.301 502 H C 1.953 177.316 175.328 0.058 0.000 1.074 502 H CA 1.052 57.125 56.048 0.041 0.000 1.354 502 H CB -0.097 29.679 29.762 0.024 0.000 1.397 502 H HN 0.292 nan 8.280 nan 0.000 0.516 503 Y N 1.474 121.726 120.300 -0.079 0.000 2.128 503 Y HA -0.248 4.314 4.550 0.020 0.000 0.284 503 Y C 2.324 178.180 175.900 -0.074 0.000 1.154 503 Y CA 1.849 59.865 58.100 -0.141 0.000 1.149 503 Y CB -0.530 37.855 38.460 -0.124 0.000 0.976 503 Y HN 0.180 nan 8.280 nan 0.000 0.505 504 I N 0.266 120.954 120.570 0.198 0.000 2.163 504 I HA -0.369 3.813 4.170 0.020 0.000 0.243 504 I C 2.521 178.639 176.117 0.002 0.000 1.085 504 I CA 1.739 63.099 61.300 0.101 0.000 1.347 504 I CB -0.465 37.609 38.000 0.124 0.000 1.044 504 I HN 0.231 nan 8.210 nan 0.000 0.408 505 R N 0.559 121.081 120.500 0.038 0.000 2.096 505 R HA -0.128 4.224 4.340 0.020 0.000 0.235 505 R C 2.288 178.583 176.300 -0.009 0.000 1.127 505 R CA 1.197 57.317 56.100 0.033 0.000 0.968 505 R CB -0.476 29.874 30.300 0.084 0.000 0.861 505 R HN 0.394 nan 8.270 nan 0.000 0.440 506 L N 0.322 121.509 121.223 -0.060 0.000 2.093 506 L HA -0.122 4.230 4.340 0.020 0.000 0.208 506 L C 2.726 179.488 176.870 -0.180 0.000 1.085 506 L CA 1.102 55.862 54.840 -0.132 0.000 0.755 506 L CB -0.358 41.562 42.059 -0.232 0.000 0.904 506 L HN 0.097 nan 8.230 nan 0.000 0.435 507 R N 0.206 120.552 120.500 -0.257 0.000 2.073 507 R HA -0.176 4.176 4.340 0.020 0.000 0.234 507 R C 2.161 178.391 176.300 -0.115 0.000 1.134 507 R CA 1.453 57.416 56.100 -0.228 0.000 0.952 507 R CB -0.590 29.559 30.300 -0.252 0.000 0.850 507 R HN 0.543 nan 8.270 nan 0.000 0.433 508 Q N -0.193 119.560 119.800 -0.078 0.000 2.291 508 Q HA -0.019 4.333 4.340 0.020 0.000 0.205 508 Q C 1.775 177.751 176.000 -0.039 0.000 0.970 508 Q CA 1.267 57.045 55.803 -0.043 0.000 0.876 508 Q CB 0.015 28.740 28.738 -0.022 0.000 0.935 508 Q HN 0.318 nan 8.270 nan 0.000 0.455 509 A N -0.066 122.726 122.820 -0.046 0.000 2.208 509 A HA 0.283 4.615 4.320 0.020 0.000 0.209 509 A C 1.498 179.057 177.584 -0.042 0.000 1.161 509 A CA 0.848 52.864 52.037 -0.035 0.000 0.782 509 A CB -0.064 18.921 19.000 -0.026 0.000 0.816 509 A HN 0.445 nan 8.150 nan 0.000 0.477 510 G N -1.774 106.992 108.800 -0.057 0.000 2.163 510 G HA2 -0.166 3.806 3.960 0.020 0.000 0.213 510 G HA3 -0.166 3.806 3.960 0.020 0.000 0.213 510 G C 0.087 174.949 174.900 -0.064 0.000 0.991 510 G CA -0.038 45.030 45.100 -0.053 0.000 0.653 510 G HN 0.713 nan 8.290 nan 0.000 0.518 511 V N 1.275 121.135 119.914 -0.090 0.000 2.508 511 V HA 0.254 4.386 4.120 0.020 0.000 0.281 511 V C 1.659 177.680 176.094 -0.122 0.000 1.041 511 V CA 0.825 63.066 62.300 -0.099 0.000 1.016 511 V CB 1.540 33.291 31.823 -0.119 0.000 0.984 511 V HN 0.507 nan 8.190 nan 0.000 0.478 512 E N 4.000 124.150 120.200 -0.083 0.000 2.017 512 E HA -0.110 4.252 4.350 0.020 0.000 0.193 512 E C 0.504 177.048 176.600 -0.093 0.000 0.997 512 E CA 1.041 57.397 56.400 -0.073 0.000 0.804 512 E CB 0.228 29.906 29.700 -0.036 0.000 0.757 512 E HN 0.506 nan 8.360 nan 0.000 0.448 513 K N 1.344 121.700 120.400 -0.074 0.000 2.762 513 K HA 0.308 4.640 4.320 0.020 0.000 0.180 513 K C -2.629 173.946 176.600 -0.040 0.000 1.067 513 K CA -1.620 54.645 56.287 -0.036 0.000 0.973 513 K CB 1.576 34.087 32.500 0.018 0.000 1.290 513 K HN 0.098 nan 8.250 nan 0.000 0.604 514 P HA 0.020 nan 4.420 nan 0.000 0.268 514 P C -0.356 177.001 177.300 0.095 0.000 1.204 514 P CA -0.084 62.945 63.100 -0.118 0.000 0.768 514 P CB 0.616 32.102 31.700 -0.358 0.000 0.842 515 E N 3.031 123.285 120.200 0.090 0.000 2.055 515 E HA 0.189 4.551 4.350 0.020 0.000 0.274 515 E C -0.544 176.129 176.600 0.121 0.000 0.949 515 E CA -0.654 55.843 56.400 0.161 0.000 0.775 515 E CB 0.102 29.959 29.700 0.262 0.000 1.097 515 E HN 0.112 nan 8.360 nan 0.000 0.404 516 R N 3.028 123.595 120.500 0.112 0.000 2.480 516 R HA -0.023 4.329 4.340 0.020 0.000 0.303 516 R C 1.357 177.759 176.300 0.170 0.000 0.985 516 R CA 0.548 56.701 56.100 0.089 0.000 1.051 516 R CB 0.243 30.555 30.300 0.021 0.000 0.935 516 R HN 0.690 nan 8.270 nan 0.000 0.410 517 E N 1.525 121.789 120.200 0.107 0.000 2.118 517 E HA -0.246 4.116 4.350 0.020 0.000 0.195 517 E C 0.703 177.433 176.600 0.218 0.000 0.992 517 E CA 1.847 58.342 56.400 0.158 0.000 0.804 517 E CB -0.018 29.693 29.700 0.018 0.000 0.741 517 E HN 0.667 nan 8.360 nan 0.000 0.458 518 T N -3.006 111.657 114.554 0.181 0.000 3.069 518 T HA 0.103 4.465 4.350 0.020 0.000 0.252 518 T C 1.263 176.066 174.700 0.172 0.000 1.053 518 T CA -0.352 61.841 62.100 0.154 0.000 0.964 518 T CB -0.339 68.596 68.868 0.112 0.000 1.005 518 T HN 0.262 nan 8.240 nan 0.000 0.532 519 F N 2.738 122.734 119.950 0.076 0.000 2.075 519 F HA -0.020 4.518 4.527 0.019 0.000 0.297 519 F C 2.348 178.195 175.800 0.077 0.000 1.113 519 F CA 1.420 59.463 58.000 0.071 0.000 1.218 519 F CB 0.057 39.087 39.000 0.051 0.000 0.984 519 F HN 0.033 nan 8.300 nan 0.000 0.472 520 E N 0.333 120.563 120.200 0.050 0.000 2.106 520 E HA -0.129 4.233 4.350 0.020 0.000 0.192 520 E C 2.447 179.004 176.600 -0.072 0.000 0.984 520 E CA 1.063 57.431 56.400 -0.053 0.000 0.806 520 E CB -1.051 28.694 29.700 0.075 0.000 0.750 520 E HN 0.580 nan 8.360 nan 0.000 0.458 521 G N 1.311 110.101 108.800 -0.016 0.000 2.418 521 G HA2 -0.209 3.763 3.960 0.020 0.000 0.217 521 G HA3 -0.209 3.763 3.960 0.020 0.000 0.217 521 G C 1.733 176.602 174.900 -0.052 0.000 1.158 521 G CA 1.148 46.235 45.100 -0.021 0.000 0.771 521 G HN 0.385 nan 8.290 nan 0.000 0.545 522 A N -0.008 122.769 122.820 -0.072 0.000 1.968 522 A HA 0.189 4.521 4.320 0.020 0.000 0.217 522 A C 2.305 179.803 177.584 -0.144 0.000 1.169 522 A CA 1.190 53.175 52.037 -0.088 0.000 0.638 522 A CB -0.302 18.662 19.000 -0.060 0.000 0.812 522 A HN 0.313 nan 8.150 nan 0.000 0.446 523 L N -0.203 120.884 121.223 -0.226 0.000 2.056 523 L HA -0.069 4.283 4.340 0.020 0.000 0.207 523 L C 2.319 179.115 176.870 -0.123 0.000 1.078 523 L CA 2.270 56.981 54.840 -0.214 0.000 0.749 523 L CB -0.589 41.283 42.059 -0.312 0.000 0.901 523 L HN 0.438 nan 8.230 nan 0.000 0.433 524 K N -1.565 118.777 120.400 -0.097 0.000 2.097 524 K HA -0.153 4.178 4.320 0.020 0.000 0.206 524 K C 1.885 178.451 176.600 -0.057 0.000 1.049 524 K CA 1.763 58.013 56.287 -0.062 0.000 0.933 524 K CB -0.091 32.383 32.500 -0.044 0.000 0.717 524 K HN 0.282 nan 8.250 nan 0.000 0.442 525 T N -0.291 114.227 114.554 -0.061 0.000 2.788 525 T HA -0.100 4.262 4.350 0.020 0.000 0.268 525 T C 1.686 176.348 174.700 -0.062 0.000 1.044 525 T CA 1.330 63.399 62.100 -0.053 0.000 1.139 525 T CB -0.442 68.398 68.868 -0.047 0.000 0.867 525 T HN 0.523 nan 8.240 nan 0.000 0.454 526 G N 1.341 110.091 108.800 -0.083 0.000 2.418 526 G HA2 -0.196 3.775 3.960 0.020 0.000 0.217 526 G HA3 -0.196 3.775 3.960 0.020 0.000 0.217 526 G C 1.717 176.571 174.900 -0.076 0.000 1.158 526 G CA 0.327 45.369 45.100 -0.096 0.000 0.771 526 G HN 0.409 nan 8.290 nan 0.000 0.545 527 R N -0.234 120.226 120.500 -0.066 0.000 2.081 527 R HA 0.056 4.408 4.340 0.020 0.000 0.235 527 R C 2.632 178.909 176.300 -0.038 0.000 1.131 527 R CA 1.010 57.081 56.100 -0.049 0.000 0.960 527 R CB -0.478 29.797 30.300 -0.041 0.000 0.856 527 R HN 0.324 nan 8.270 nan 0.000 0.436 528 L N 0.051 121.252 121.223 -0.037 0.000 2.046 528 L HA -0.169 4.183 4.340 0.020 0.000 0.208 528 L C 2.693 179.546 176.870 -0.030 0.000 1.077 528 L CA 1.282 56.105 54.840 -0.029 0.000 0.747 528 L CB -0.599 41.444 42.059 -0.027 0.000 0.896 528 L HN 0.263 nan 8.230 nan 0.000 0.432 529 A N 0.201 122.998 122.820 -0.037 0.000 1.877 529 A HA -0.161 4.171 4.320 0.020 0.000 0.216 529 A C 2.263 179.825 177.584 -0.035 0.000 1.186 529 A CA 1.393 53.408 52.037 -0.037 0.000 0.620 529 A CB -0.729 18.244 19.000 -0.045 0.000 0.822 529 A HN 0.341 nan 8.150 nan 0.000 0.443 530 L N -0.731 120.467 121.223 -0.041 0.000 2.042 530 L HA -0.249 4.103 4.340 0.020 0.000 0.210 530 L C 2.629 179.485 176.870 -0.024 0.000 1.076 530 L CA 1.850 56.669 54.840 -0.036 0.000 0.749 530 L CB -0.634 41.400 42.059 -0.041 0.000 0.893 530 L HN 0.480 nan 8.230 nan 0.000 0.432 531 E N -0.194 119.993 120.200 -0.021 0.000 2.077 531 E HA -0.210 4.152 4.350 0.020 0.000 0.193 531 E C 2.242 178.835 176.600 -0.012 0.000 0.989 531 E CA 1.658 58.050 56.400 -0.013 0.000 0.800 531 E CB -0.049 29.645 29.700 -0.010 0.000 0.746 531 E HN 0.538 nan 8.360 nan 0.000 0.452 532 S N 0.186 115.877 115.700 -0.016 0.000 2.489 532 S HA 0.022 4.504 4.470 0.020 0.000 0.228 532 S C 1.842 176.434 174.600 -0.014 0.000 0.995 532 S CA 0.244 58.436 58.200 -0.014 0.000 0.934 532 S CB -0.093 63.098 63.200 -0.015 0.000 0.771 532 S HN 0.151 nan 8.310 nan 0.000 0.522 533 L N 0.666 121.879 121.223 -0.017 0.000 2.492 533 L HA 0.302 4.654 4.340 0.020 0.000 0.223 533 L C 2.003 178.865 176.870 -0.012 0.000 1.132 533 L CA 0.666 55.497 54.840 -0.016 0.000 0.850 533 L CB -0.308 41.739 42.059 -0.021 0.000 0.966 533 L HN 0.642 nan 8.230 nan 0.000 0.454 534 G N -0.830 107.963 108.800 -0.010 0.000 2.229 534 G HA2 -0.183 3.789 3.960 0.020 0.000 0.189 534 G HA3 -0.183 3.789 3.960 0.020 0.000 0.189 534 G C 0.228 175.127 174.900 -0.003 0.000 1.000 534 G CA -0.633 44.464 45.100 -0.006 0.000 0.663 534 G HN 0.044 nan 8.290 nan 0.000 0.493 535 L N 1.801 123.021 121.223 -0.006 0.000 2.485 535 L HA 0.435 4.787 4.340 0.020 0.000 0.275 535 L C 1.581 178.456 176.870 0.007 0.000 1.207 535 L CA 0.646 55.485 54.840 -0.002 0.000 0.855 535 L CB 0.559 42.611 42.059 -0.010 0.000 1.114 535 L HN 0.280 nan 8.230 nan 0.000 0.485 536 G N 3.439 112.251 108.800 0.021 0.000 2.432 536 G HA2 0.131 4.103 3.960 0.020 0.000 0.239 536 G HA3 0.131 4.103 3.960 0.020 0.000 0.239 536 G C -1.767 173.160 174.900 0.045 0.000 1.291 536 G CA -0.873 44.250 45.100 0.039 0.000 0.863 536 G HN 0.537 nan 8.290 nan 0.000 0.560 537 P HA -0.240 nan 4.420 nan 0.000 0.216 537 P C 1.285 178.638 177.300 0.088 0.000 1.154 537 P CA 1.245 64.376 63.100 0.052 0.000 0.865 537 P CB 0.047 31.777 31.700 0.050 0.000 0.789 538 Y N 0.319 120.610 120.300 -0.015 0.000 2.184 538 Y HA -0.155 4.407 4.550 0.019 0.000 0.290 538 Y C 2.604 178.500 175.900 -0.007 0.000 1.129 538 Y CA 1.580 59.672 58.100 -0.012 0.000 1.144 538 Y CB -0.253 38.199 38.460 -0.014 0.000 0.995 538 Y HN -0.086 nan 8.280 nan 0.000 0.513 539 E N 0.231 120.406 120.200 -0.041 0.000 2.077 539 E HA -0.245 4.117 4.350 0.020 0.000 0.193 539 E C 2.269 178.798 176.600 -0.117 0.000 0.989 539 E CA 1.081 57.406 56.400 -0.125 0.000 0.800 539 E CB -0.306 29.382 29.700 -0.019 0.000 0.746 539 E HN 0.581 nan 8.360 nan 0.000 0.452 540 A N 1.809 124.592 122.820 -0.062 0.000 1.892 540 A HA -0.241 4.090 4.320 0.020 0.000 0.218 540 A C 2.239 179.779 177.584 -0.073 0.000 1.188 540 A CA 1.649 53.653 52.037 -0.055 0.000 0.631 540 A CB -0.666 18.315 19.000 -0.032 0.000 0.822 540 A HN 0.151 nan 8.150 nan 0.000 0.447 541 R N 0.142 120.588 120.500 -0.090 0.000 2.096 541 R HA -0.132 4.219 4.340 0.020 0.000 0.235 541 R C 1.890 178.107 176.300 -0.138 0.000 1.127 541 R CA 1.893 57.937 56.100 -0.093 0.000 0.968 541 R CB -0.464 29.798 30.300 -0.063 0.000 0.861 541 R HN 0.760 nan 8.270 nan 0.000 0.440 542 E N -0.221 119.825 120.200 -0.256 0.000 2.110 542 E HA -0.159 4.203 4.350 0.020 0.000 0.193 542 E C 2.196 178.734 176.600 -0.104 0.000 0.988 542 E CA 0.864 57.124 56.400 -0.233 0.000 0.804 542 E CB -0.081 29.415 29.700 -0.340 0.000 0.745 542 E HN 0.334 nan 8.360 nan 0.000 0.458 543 R N 0.552 121.007 120.500 -0.075 0.000 2.096 543 R HA -0.071 4.281 4.340 0.020 0.000 0.235 543 R C 2.379 178.711 176.300 0.053 0.000 1.127 543 R CA 1.052 57.149 56.100 -0.005 0.000 0.968 543 R CB -0.307 29.981 30.300 -0.020 0.000 0.861 543 R HN 0.101 nan 8.270 nan 0.000 0.440 544 A N 1.687 124.521 122.820 0.022 0.000 1.933 544 A HA -0.175 4.157 4.320 0.020 0.000 0.218 544 A C 1.516 179.162 177.584 0.104 0.000 1.175 544 A CA 1.654 53.732 52.037 0.069 0.000 0.628 544 A CB -0.286 18.718 19.000 0.006 0.000 0.814 544 A HN 0.159 nan 8.150 nan 0.000 0.444 545 D N -0.235 120.189 120.400 0.039 0.000 2.144 545 D HA -0.101 4.551 4.640 0.020 0.000 0.199 545 D C 2.034 178.352 176.300 0.030 0.000 0.984 545 D CA 1.349 55.365 54.000 0.028 0.000 0.834 545 D CB -0.468 40.320 40.800 -0.020 0.000 0.955 545 D HN 0.226 nan 8.370 nan 0.000 0.465 546 V N 0.753 120.696 119.914 0.048 0.000 2.307 546 V HA -0.209 3.923 4.120 0.020 0.000 0.245 546 V C 2.141 178.354 176.094 0.198 0.000 1.045 546 V CA 1.187 63.523 62.300 0.061 0.000 1.024 546 V CB -0.506 31.383 31.823 0.110 0.000 0.651 546 V HN 0.070 nan 8.190 nan 0.000 0.449 547 F N 1.275 121.314 119.950 0.148 0.000 2.134 547 F HA -0.167 4.372 4.527 0.020 0.000 0.299 547 F C 2.608 178.539 175.800 0.217 0.000 1.097 547 F CA 2.137 60.261 58.000 0.207 0.000 1.264 547 F CB -0.409 38.658 39.000 0.111 0.000 1.001 547 F HN -0.053 nan 8.300 nan 0.000 0.479 548 R N 0.339 120.884 120.500 0.076 0.000 2.091 548 R HA -0.239 4.113 4.340 0.020 0.000 0.238 548 R C 2.540 178.816 176.300 -0.040 0.000 1.136 548 R CA 1.935 58.086 56.100 0.086 0.000 0.959 548 R CB -0.433 29.987 30.300 0.200 0.000 0.856 548 R HN 0.301 nan 8.270 nan 0.000 0.437 549 R N -0.684 119.774 120.500 -0.071 0.000 2.066 549 R HA -0.126 4.226 4.340 0.020 0.000 0.232 549 R C 2.110 178.298 176.300 -0.188 0.000 1.131 549 R CA 1.756 57.767 56.100 -0.147 0.000 0.955 549 R CB -0.341 29.828 30.300 -0.218 0.000 0.851 549 R HN 0.158 nan 8.270 nan 0.000 0.432 550 F N 1.387 121.255 119.950 -0.136 0.000 2.095 550 F HA -0.227 4.312 4.527 0.020 0.000 0.298 550 F C 2.458 178.119 175.800 -0.232 0.000 1.104 550 F CA 1.738 59.647 58.000 -0.152 0.000 1.232 550 F CB -0.771 38.161 39.000 -0.114 0.000 0.987 550 F HN 0.227 nan 8.300 nan 0.000 0.475 551 N N 0.957 119.526 118.700 -0.218 0.000 2.142 551 N HA -0.168 4.584 4.740 0.020 0.000 0.186 551 N C 1.997 177.349 175.510 -0.264 0.000 1.023 551 N CA 1.405 54.258 53.050 -0.329 0.000 0.852 551 N CB -0.222 37.908 38.487 -0.595 0.000 0.998 551 N HN 0.290 nan 8.380 nan 0.000 0.424 552 I N 1.160 121.582 120.570 -0.246 0.000 2.179 552 I HA -0.270 3.912 4.170 0.020 0.000 0.242 552 I C 2.794 178.839 176.117 -0.119 0.000 1.088 552 I CA 1.054 62.221 61.300 -0.221 0.000 1.357 552 I CB -0.432 37.479 38.000 -0.149 0.000 1.051 552 I HN 0.320 nan 8.210 nan 0.000 0.409 553 Q N 0.910 120.666 119.800 -0.074 0.000 2.061 553 Q HA -0.285 4.067 4.340 0.020 0.000 0.204 553 Q C 2.365 178.357 176.000 -0.014 0.000 0.984 553 Q CA 2.023 57.810 55.803 -0.027 0.000 0.846 553 Q CB -0.126 28.607 28.738 -0.009 0.000 0.902 553 Q HN 0.490 nan 8.270 nan 0.000 0.421 554 M N -0.290 119.298 119.600 -0.020 0.000 2.080 554 M HA -0.180 4.312 4.480 0.020 0.000 0.260 554 M C 1.966 178.239 176.300 -0.044 0.000 1.068 554 M CA 1.498 56.786 55.300 -0.021 0.000 1.109 554 M CB 0.012 32.593 32.600 -0.030 0.000 1.342 554 M HN 0.159 nan 8.290 nan 0.000 0.405 555 V N 0.449 120.299 119.914 -0.107 0.000 2.548 555 V HA -0.182 3.950 4.120 0.020 0.000 0.249 555 V C 2.309 178.402 176.094 -0.002 0.000 1.055 555 V CA 1.461 63.679 62.300 -0.135 0.000 1.065 555 V CB -0.683 30.912 31.823 -0.380 0.000 0.681 555 V HN 0.453 nan 8.190 nan 0.000 0.462 556 E N -0.049 120.166 120.200 0.024 0.000 2.110 556 E HA -0.236 4.125 4.350 0.020 0.000 0.193 556 E C 2.187 178.817 176.600 0.051 0.000 0.988 556 E CA 1.171 57.621 56.400 0.083 0.000 0.804 556 E CB -0.098 29.635 29.700 0.054 0.000 0.745 556 E HN 0.690 nan 8.360 nan 0.000 0.458 557 E N 0.153 120.369 120.200 0.027 0.000 2.077 557 E HA -0.158 4.204 4.350 0.020 0.000 0.193 557 E C 2.140 178.755 176.600 0.025 0.000 0.989 557 E CA 0.955 57.368 56.400 0.023 0.000 0.800 557 E CB 0.000 29.711 29.700 0.017 0.000 0.746 557 E HN 0.188 nan 8.360 nan 0.000 0.452 558 M N 0.084 119.699 119.600 0.024 0.000 2.149 558 M HA -0.175 4.317 4.480 0.020 0.000 0.261 558 M C 2.392 178.718 176.300 0.043 0.000 1.064 558 M CA 1.571 56.888 55.300 0.028 0.000 1.102 558 M CB -0.151 32.461 32.600 0.021 0.000 1.369 558 M HN 0.164 nan 8.290 nan 0.000 0.408 559 A N 0.088 122.948 122.820 0.067 0.000 1.933 559 A HA -0.158 4.174 4.320 0.020 0.000 0.218 559 A C 2.100 179.703 177.584 0.032 0.000 1.175 559 A CA 1.634 53.710 52.037 0.064 0.000 0.628 559 A CB -0.560 18.494 19.000 0.090 0.000 0.814 559 A HN 0.452 nan 8.150 nan 0.000 0.444 560 M N -1.126 118.491 119.600 0.028 0.000 2.132 560 M HA -0.083 4.409 4.480 0.020 0.000 0.263 560 M C 1.948 178.256 176.300 0.015 0.000 1.065 560 M CA 1.157 56.467 55.300 0.017 0.000 1.122 560 M CB -0.238 32.372 32.600 0.016 0.000 1.365 560 M HN 0.190 nan 8.290 nan 0.000 0.411 561 V N 0.003 119.928 119.914 0.017 0.000 2.970 561 V HA -0.106 4.026 4.120 0.020 0.000 0.260 561 V C 0.354 176.457 176.094 0.015 0.000 1.100 561 V CA 0.771 63.080 62.300 0.015 0.000 1.122 561 V CB -0.886 30.946 31.823 0.015 0.000 0.721 561 V HN 0.592 nan 8.190 nan 0.000 0.483 1002 I N 3.714 124.284 120.570 -0.001 0.000 2.339 1002 I HA 0.463 4.645 4.170 0.020 0.000 0.290 1002 I C -0.548 175.539 176.117 -0.049 0.000 0.994 1002 I CA -0.957 60.287 61.300 -0.095 0.000 1.191 1002 I CB 1.771 39.699 38.000 -0.120 0.000 1.343 1002 I HN 0.557 nan 8.210 nan 0.000 0.458 1003 L N 8.780 129.977 121.223 -0.043 0.000 2.276 1003 L HA 0.515 4.867 4.340 0.020 0.000 0.286 1003 L C -0.464 176.415 176.870 0.016 0.000 1.024 1003 L CA -0.050 54.803 54.840 0.021 0.000 0.826 1003 L CB 0.727 42.839 42.059 0.088 0.000 1.211 1003 L HN 0.388 nan 8.230 nan 0.000 0.422 1004 I N 6.451 127.040 120.570 0.031 0.000 2.301 1004 I HA 0.227 4.409 4.170 0.020 0.000 0.292 1004 I C -0.256 175.925 176.117 0.107 0.000 1.046 1004 I CA -0.478 60.862 61.300 0.068 0.000 1.282 1004 I CB 0.804 38.841 38.000 0.063 0.000 1.409 1004 I HN 0.395 nan 8.210 nan 0.000 0.484 1005 I N 7.626 128.262 120.570 0.110 0.000 2.294 1005 I HA 0.076 4.258 4.170 0.020 0.000 0.295 1005 I C -0.186 176.002 176.117 0.119 0.000 1.098 1005 I CA -0.127 61.181 61.300 0.013 0.000 1.277 1005 I CB -0.496 37.346 38.000 -0.263 0.000 1.434 1005 I HN 0.503 nan 8.210 nan 0.000 0.498 1006 Y N 5.577 125.877 120.300 -0.000 0.000 2.327 1006 Y HA 0.565 5.126 4.550 0.019 0.000 0.336 1006 Y C 0.388 176.331 175.900 0.072 0.000 1.035 1006 Y CA -0.537 57.599 58.100 0.060 0.000 1.165 1006 Y CB 1.345 39.846 38.460 0.069 0.000 1.181 1006 Y HN 0.604 nan 8.280 nan 0.000 0.494 1007 A N 5.495 128.146 122.820 -0.281 0.000 2.806 1007 A HA 0.134 4.466 4.320 0.020 0.000 0.266 1007 A C -1.062 176.419 177.584 -0.173 0.000 0.926 1007 A CA -0.411 51.539 52.037 -0.145 0.000 1.068 1007 A CB -0.408 18.535 19.000 -0.096 0.000 1.189 1007 A HN 0.816 nan 8.150 nan 0.000 0.481 1008 H N 1.387 120.032 119.070 -0.709 0.000 2.690 1008 H HA 0.238 4.806 4.556 0.020 0.000 0.314 1008 H C -2.017 172.897 175.328 -0.690 0.000 1.069 1008 H CA -1.469 54.261 56.048 -0.531 0.000 1.436 1008 H CB 1.602 31.077 29.762 -0.479 0.000 1.462 1008 H HN 0.110 nan 8.280 nan 0.000 0.511 1009 P HA -0.098 nan 4.420 nan 0.000 0.220 1009 P C -0.532 176.153 177.300 -1.025 0.000 1.148 1009 P CA 1.362 63.462 63.100 -1.667 0.000 0.803 1009 P CB 0.107 30.989 31.700 -1.364 0.000 0.782 1010 Y N -2.793 117.549 120.300 0.070 0.000 2.562 1010 Y HA 0.319 4.881 4.550 0.020 0.000 0.363 1010 Y C -1.792 174.008 175.900 -0.167 0.000 0.991 1010 Y CA -2.407 55.712 58.100 0.032 0.000 1.121 1010 Y CB 0.383 38.911 38.460 0.114 0.000 1.159 1010 Y HN 0.032 nan 8.280 nan 0.000 0.651 1011 P HA -0.182 nan 4.420 nan 0.000 0.218 1011 P C 0.955 178.253 177.300 -0.002 0.000 1.146 1011 P CA 1.893 64.934 63.100 -0.098 0.000 0.813 1011 P CB 0.152 31.903 31.700 0.086 0.000 0.778 1012 H N -2.617 116.421 119.070 -0.054 0.000 2.495 1012 H HA -0.005 4.563 4.556 0.019 0.000 0.287 1012 H C 1.564 176.686 175.328 -0.344 0.000 1.033 1012 H CA 0.469 56.407 56.048 -0.183 0.000 1.307 1012 H CB -0.090 29.546 29.762 -0.211 0.000 1.401 1012 H HN 0.357 nan 8.280 nan 0.000 0.555 1013 H N -0.250 118.815 119.070 -0.008 0.000 2.563 1013 H HA 0.072 4.639 4.556 0.019 0.000 0.264 1013 H C 1.053 176.226 175.328 -0.258 0.000 0.957 1013 H CA 0.050 56.034 56.048 -0.106 0.000 1.173 1013 H CB 0.400 30.142 29.762 -0.034 0.000 1.420 1013 H HN 0.078 nan 8.280 nan 0.000 0.551 1014 S N 0.992 116.565 115.700 -0.213 0.000 2.537 1014 S HA -0.033 4.449 4.470 0.020 0.000 0.286 1014 S C 1.056 175.512 174.600 -0.240 0.000 1.299 1014 S CA -0.361 57.717 58.200 -0.203 0.000 1.067 1014 S CB 0.541 63.565 63.200 -0.293 0.000 0.864 1014 S HN 0.358 nan 8.310 nan 0.000 0.494 1015 H N 3.998 123.118 119.070 0.083 0.000 2.393 1015 H HA 0.195 4.762 4.556 0.019 0.000 0.307 1015 H C 2.269 177.628 175.328 0.052 0.000 1.038 1015 H CA 1.171 57.254 56.048 0.058 0.000 1.351 1015 H CB -0.700 29.099 29.762 0.061 0.000 1.464 1015 H HN 0.727 nan 8.280 nan 0.000 0.575 1016 A N 1.863 124.803 122.820 0.200 0.000 1.854 1016 A HA -0.135 4.197 4.320 0.020 0.000 0.214 1016 A C 2.200 179.828 177.584 0.073 0.000 1.192 1016 A CA 1.284 53.388 52.037 0.112 0.000 0.611 1016 A CB -0.417 18.628 19.000 0.076 0.000 0.832 1016 A HN 0.335 nan 8.150 nan 0.000 0.442 1017 N N -0.257 118.515 118.700 0.120 0.000 2.142 1017 N HA -0.161 4.590 4.740 0.020 0.000 0.186 1017 N C 1.817 177.321 175.510 -0.010 0.000 1.023 1017 N CA 1.483 54.597 53.050 0.107 0.000 0.852 1017 N CB -0.239 38.485 38.487 0.396 0.000 0.998 1017 N HN 0.597 nan 8.380 nan 0.000 0.424 1018 K N 1.476 121.879 120.400 0.005 0.000 2.044 1018 K HA -0.132 4.200 4.320 0.020 0.000 0.210 1018 K C 2.128 178.703 176.600 -0.042 0.000 1.049 1018 K CA 1.265 57.521 56.287 -0.051 0.000 0.927 1018 K CB 0.009 32.486 32.500 -0.038 0.000 0.713 1018 K HN 0.013 nan 8.250 nan 0.000 0.443 1019 R N 0.026 120.525 120.500 -0.001 0.000 2.091 1019 R HA -0.081 4.271 4.340 0.020 0.000 0.238 1019 R C 2.422 178.726 176.300 0.007 0.000 1.136 1019 R CA 2.120 58.226 56.100 0.010 0.000 0.959 1019 R CB -0.160 30.162 30.300 0.036 0.000 0.856 1019 R HN 0.281 nan 8.270 nan 0.000 0.437 1020 M N -0.005 119.593 119.600 -0.002 0.000 2.108 1020 M HA -0.225 4.267 4.480 0.020 0.000 0.261 1020 M C 2.110 178.460 176.300 0.083 0.000 1.066 1020 M CA 1.694 57.018 55.300 0.040 0.000 1.107 1020 M CB -0.261 32.234 32.600 -0.175 0.000 1.356 1020 M HN 0.178 nan 8.290 nan 0.000 0.406 1021 L N -0.432 120.761 121.223 -0.049 0.000 2.056 1021 L HA -0.196 4.156 4.340 0.020 0.000 0.207 1021 L C 2.284 179.110 176.870 -0.073 0.000 1.078 1021 L CA 1.302 56.081 54.840 -0.103 0.000 0.749 1021 L CB -0.661 41.238 42.059 -0.267 0.000 0.901 1021 L HN 0.336 nan 8.230 nan 0.000 0.433 1022 E N -0.411 119.755 120.200 -0.057 0.000 2.070 1022 E HA -0.271 4.091 4.350 0.020 0.000 0.197 1022 E C 2.311 178.887 176.600 -0.039 0.000 1.004 1022 E CA 1.183 57.557 56.400 -0.042 0.000 0.805 1022 E CB -0.014 29.669 29.700 -0.027 0.000 0.744 1022 E HN 0.409 nan 8.360 nan 0.000 0.451 1023 Q N -0.270 119.512 119.800 -0.029 0.000 2.079 1023 Q HA -0.069 4.283 4.340 0.020 0.000 0.200 1023 Q C 2.141 178.084 176.000 -0.094 0.000 0.974 1023 Q CA 1.355 57.132 55.803 -0.043 0.000 0.840 1023 Q CB -0.276 28.451 28.738 -0.018 0.000 0.898 1023 Q HN 0.274 nan 8.270 nan 0.000 0.430 1024 A N 0.723 123.470 122.820 -0.121 0.000 1.969 1024 A HA -0.141 4.191 4.320 0.020 0.000 0.218 1024 A C 2.119 179.625 177.584 -0.129 0.000 1.169 1024 A CA 0.961 52.879 52.037 -0.200 0.000 0.635 1024 A CB -0.325 18.531 19.000 -0.239 0.000 0.810 1024 A HN 0.227 nan 8.150 nan 0.000 0.445 1025 R N -0.242 120.205 120.500 -0.089 0.000 2.120 1025 R HA -0.090 4.262 4.340 0.020 0.000 0.234 1025 R C 1.783 178.050 176.300 -0.055 0.000 1.123 1025 R CA 1.600 57.661 56.100 -0.065 0.000 0.975 1025 R CB -0.604 29.665 30.300 -0.052 0.000 0.866 1025 R HN 0.655 nan 8.270 nan 0.000 0.446 1026 T N -1.225 113.296 114.554 -0.056 0.000 3.584 1026 T HA 0.189 4.551 4.350 0.020 0.000 0.252 1026 T C 0.437 175.107 174.700 -0.050 0.000 1.103 1026 T CA 0.149 62.222 62.100 -0.046 0.000 0.977 1026 T CB -0.446 68.398 68.868 -0.040 0.000 1.044 1026 T HN -0.038 nan 8.240 nan 0.000 0.589 1027 L N -0.503 120.686 121.223 -0.058 0.000 2.257 1027 L HA 0.841 5.193 4.340 0.020 0.000 0.257 1027 L C -0.376 176.473 176.870 -0.035 0.000 1.033 1027 L CA -1.431 53.378 54.840 -0.051 0.000 0.835 1027 L CB 2.069 44.084 42.059 -0.072 0.000 1.398 1027 L HN 0.058 nan 8.230 nan 0.000 0.429 1028 E N -0.825 119.362 120.200 -0.021 0.000 2.369 1028 E HA 0.551 4.913 4.350 0.020 0.000 0.270 1028 E C -0.729 175.874 176.600 0.005 0.000 0.909 1028 E CA -0.575 55.820 56.400 -0.008 0.000 0.775 1028 E CB 2.134 31.832 29.700 -0.004 0.000 1.270 1028 E HN 0.578 nan 8.360 nan 0.000 0.445 1029 G N 1.457 110.268 108.800 0.018 0.000 2.475 1029 G HA2 0.454 4.426 3.960 0.020 0.000 0.322 1029 G HA3 0.454 4.426 3.960 0.020 0.000 0.322 1029 G C -0.889 174.016 174.900 0.009 0.000 1.044 1029 G CA -0.386 44.722 45.100 0.014 0.000 1.047 1029 G HN 0.300 nan 8.290 nan 0.000 0.436 1030 V N 2.837 122.744 119.914 -0.011 0.000 2.407 1030 V HA 0.315 4.447 4.120 0.020 0.000 0.278 1030 V C 0.255 176.343 176.094 -0.010 0.000 1.037 1030 V CA -0.639 61.645 62.300 -0.025 0.000 0.900 1030 V CB 1.438 33.226 31.823 -0.059 0.000 0.983 1030 V HN 0.849 nan 8.190 nan 0.000 0.459 1031 E N 5.322 125.525 120.200 0.004 0.000 2.166 1031 E HA 0.570 4.932 4.350 0.020 0.000 0.275 1031 E C -1.230 175.385 176.600 0.024 0.000 0.941 1031 E CA -0.673 55.739 56.400 0.021 0.000 0.784 1031 E CB 1.441 31.167 29.700 0.043 0.000 1.115 1031 E HN 0.644 nan 8.360 nan 0.000 0.399 1032 I N 4.603 125.189 120.570 0.026 0.000 2.362 1032 I HA 0.362 4.544 4.170 0.020 0.000 0.289 1032 I C -0.082 176.077 176.117 0.070 0.000 0.994 1032 I CA -0.699 60.625 61.300 0.040 0.000 1.158 1032 I CB 1.439 39.441 38.000 0.003 0.000 1.315 1032 I HN 0.405 nan 8.210 nan 0.000 0.451 1033 R N 4.022 124.582 120.500 0.101 0.000 2.275 1033 R HA 0.287 4.639 4.340 0.020 0.000 0.326 1033 R C -0.395 175.983 176.300 0.129 0.000 0.973 1033 R CA -0.395 55.767 56.100 0.103 0.000 0.854 1033 R CB 1.682 32.059 30.300 0.128 0.000 1.156 1033 R HN 0.517 nan 8.270 nan 0.000 0.487 1034 S N 4.248 120.031 115.700 0.137 0.000 2.411 1034 S HA 0.145 4.627 4.470 0.020 0.000 0.304 1034 S C 1.531 176.154 174.600 0.037 0.000 1.098 1034 S CA -0.592 57.716 58.200 0.181 0.000 1.068 1034 S CB 0.251 63.601 63.200 0.251 0.000 1.032 1034 S HN 0.603 nan 8.310 nan 0.000 0.511 1035 L N 4.573 125.795 121.223 -0.002 0.000 2.083 1035 L HA -0.108 4.244 4.340 0.020 0.000 0.209 1035 L C 1.415 178.201 176.870 -0.139 0.000 1.083 1035 L CA 1.487 56.293 54.840 -0.056 0.000 0.752 1035 L CB -0.526 41.438 42.059 -0.158 0.000 0.899 1035 L HN 0.705 nan 8.230 nan 0.000 0.433 1036 Y N -0.359 119.864 120.300 -0.127 0.000 2.561 1036 Y HA -0.083 4.479 4.550 0.020 0.000 0.291 1036 Y C 2.670 178.514 175.900 -0.095 0.000 1.141 1036 Y CA 0.477 58.505 58.100 -0.120 0.000 1.303 1036 Y CB 0.062 38.423 38.460 -0.164 0.000 1.015 1036 Y HN 0.222 nan 8.280 nan 0.000 0.547 1037 Q N -0.448 119.365 119.800 0.022 0.000 2.204 1037 Q HA 0.008 4.360 4.340 0.020 0.000 0.198 1037 Q C 2.174 178.102 176.000 -0.119 0.000 0.946 1037 Q CA 0.804 56.591 55.803 -0.027 0.000 0.859 1037 Q CB -0.137 28.596 28.738 -0.008 0.000 0.946 1037 Q HN 0.517 nan 8.270 nan 0.000 0.474 1038 L N -0.796 120.271 121.223 -0.260 0.000 2.109 1038 L HA -0.095 4.257 4.340 0.020 0.000 0.207 1038 L C 0.553 176.987 176.870 -0.727 0.000 1.086 1038 L CA 1.113 55.590 54.840 -0.605 0.000 0.760 1038 L CB 0.008 41.481 42.059 -0.978 0.000 0.910 1038 L HN 0.166 nan 8.230 nan 0.000 0.437 1039 Y N -1.472 118.787 120.300 -0.068 0.000 2.473 1039 Y HA 0.240 4.802 4.550 0.020 0.000 0.345 1039 Y C -1.615 174.244 175.900 -0.068 0.000 0.932 1039 Y CA -1.638 56.407 58.100 -0.091 0.000 1.124 1039 Y CB 0.109 38.463 38.460 -0.176 0.000 1.162 1039 Y HN -0.034 nan 8.280 nan 0.000 0.629 1040 P HA -0.161 nan 4.420 nan 0.000 0.219 1040 P C 0.308 177.796 177.300 0.313 0.000 1.146 1040 P CA 1.561 64.781 63.100 0.200 0.000 0.808 1040 P CB 0.460 32.246 31.700 0.143 0.000 0.779 1041 D N -1.434 119.126 120.400 0.267 0.000 2.328 1041 D HA 0.073 4.725 4.640 0.020 0.000 0.221 1041 D C -0.106 176.416 176.300 0.371 0.000 1.072 1041 D CA -0.192 53.962 54.000 0.258 0.000 0.850 1041 D CB -0.246 40.650 40.800 0.160 0.000 0.922 1041 D HN 0.016 nan 8.370 nan 0.000 0.516 1042 F N 1.701 121.668 119.950 0.028 0.000 3.071 1042 F HA -0.229 4.310 4.527 0.019 0.000 0.295 1042 F C 0.085 175.855 175.800 -0.050 0.000 0.919 1042 F CA -0.129 57.858 58.000 -0.022 0.000 1.050 1042 F CB -2.395 36.602 39.000 -0.005 0.000 1.040 1042 F HN 0.130 nan 8.300 nan 0.000 0.692 1043 N N 0.534 119.259 118.700 0.042 0.000 2.844 1043 N HA 0.278 5.030 4.740 0.020 0.000 0.268 1043 N C -0.315 175.010 175.510 -0.309 0.000 1.574 1043 N CA -0.529 52.486 53.050 -0.059 0.000 0.838 1043 N CB 0.448 38.954 38.487 0.032 0.000 1.177 1043 N HN 0.144 nan 8.380 nan 0.000 0.495 1044 I N 0.560 120.795 120.570 -0.558 0.000 2.752 1044 I HA -0.071 4.110 4.170 0.020 0.000 0.289 1044 I C 0.617 176.379 176.117 -0.591 0.000 1.197 1044 I CA 0.433 61.145 61.300 -0.979 0.000 1.432 1044 I CB 0.153 37.757 38.000 -0.661 0.000 1.359 1044 I HN 0.386 nan 8.210 nan 0.000 0.571 1045 D N 7.184 127.262 120.400 -0.537 0.000 2.453 1045 D HA 0.201 4.853 4.640 0.020 0.000 0.223 1045 D C 1.221 177.391 176.300 -0.217 0.000 1.183 1045 D CA -0.240 53.644 54.000 -0.195 0.000 0.933 1045 D CB 0.403 41.233 40.800 0.050 0.000 1.038 1045 D HN 0.391 nan 8.370 nan 0.000 0.513 1046 I N 2.475 122.878 120.570 -0.278 0.000 2.163 1046 I HA -0.309 3.873 4.170 0.020 0.000 0.243 1046 I C 2.396 178.323 176.117 -0.316 0.000 1.085 1046 I CA 1.253 62.354 61.300 -0.332 0.000 1.347 1046 I CB -0.175 37.634 38.000 -0.318 0.000 1.044 1046 I HN 0.406 nan 8.210 nan 0.000 0.408 1047 A N 0.775 123.450 122.820 -0.242 0.000 1.908 1047 A HA -0.215 4.117 4.320 0.020 0.000 0.218 1047 A C 2.549 180.054 177.584 -0.131 0.000 1.181 1047 A CA 2.122 54.040 52.037 -0.198 0.000 0.627 1047 A CB -0.943 17.970 19.000 -0.145 0.000 0.818 1047 A HN 0.458 nan 8.150 nan 0.000 0.445 1048 A N -0.611 122.162 122.820 -0.077 0.000 1.902 1048 A HA -0.130 4.202 4.320 0.020 0.000 0.217 1048 A C 1.954 179.557 177.584 0.032 0.000 1.181 1048 A CA 1.701 53.739 52.037 0.001 0.000 0.623 1048 A CB -0.388 18.645 19.000 0.055 0.000 0.818 1048 A HN 0.468 nan 8.150 nan 0.000 0.443 1049 E N 0.104 120.303 120.200 -0.002 0.000 2.072 1049 E HA -0.187 4.175 4.350 0.020 0.000 0.191 1049 E C 2.168 178.770 176.600 0.003 0.000 0.985 1049 E CA 1.328 57.766 56.400 0.063 0.000 0.801 1049 E CB -0.505 29.166 29.700 -0.048 0.000 0.750 1049 E HN 0.784 nan 8.360 nan 0.000 0.452 1050 Q N 0.377 120.030 119.800 -0.244 0.000 2.124 1050 Q HA -0.145 4.207 4.340 0.020 0.000 0.202 1050 Q C 2.173 178.207 176.000 0.057 0.000 0.977 1050 Q CA 0.899 56.479 55.803 -0.371 0.000 0.850 1050 Q CB -0.003 28.102 28.738 -1.055 0.000 0.901 1050 Q HN 0.181 nan 8.270 nan 0.000 0.429 1051 E N 0.834 121.053 120.200 0.032 0.000 2.051 1051 E HA -0.189 4.173 4.350 0.020 0.000 0.192 1051 E C 1.867 178.553 176.600 0.144 0.000 0.991 1051 E CA 1.316 57.776 56.400 0.100 0.000 0.799 1051 E CB -0.031 29.703 29.700 0.055 0.000 0.748 1051 E HN 0.322 nan 8.360 nan 0.000 0.449 1052 A N 1.000 123.911 122.820 0.152 0.000 1.933 1052 A HA -0.120 4.212 4.320 0.020 0.000 0.218 1052 A C 2.465 180.184 177.584 0.227 0.000 1.175 1052 A CA 1.133 53.276 52.037 0.178 0.000 0.628 1052 A CB -0.632 18.485 19.000 0.195 0.000 0.814 1052 A HN 0.288 nan 8.150 nan 0.000 0.444 1053 L N -0.654 120.753 121.223 0.308 0.000 2.093 1053 L HA -0.134 4.218 4.340 0.020 0.000 0.208 1053 L C 2.772 179.824 176.870 0.303 0.000 1.085 1053 L CA 1.271 56.339 54.840 0.380 0.000 0.755 1053 L CB -0.416 42.001 42.059 0.596 0.000 0.904 1053 L HN 0.295 nan 8.230 nan 0.000 0.435 1054 S N -0.251 115.635 115.700 0.311 0.000 2.402 1054 S HA -0.182 4.299 4.470 0.020 0.000 0.233 1054 S C 1.847 176.534 174.600 0.146 0.000 1.030 1054 S CA 1.336 59.666 58.200 0.217 0.000 1.003 1054 S CB -0.208 63.125 63.200 0.222 0.000 0.813 1054 S HN 0.375 nan 8.310 nan 0.000 0.477 1055 R N 0.404 120.989 120.500 0.143 0.000 2.359 1055 R HA 0.354 4.706 4.340 0.020 0.000 0.231 1055 R C 0.157 176.520 176.300 0.106 0.000 0.913 1055 R CA -0.037 56.129 56.100 0.110 0.000 1.075 1055 R CB 0.389 30.749 30.300 0.099 0.000 1.087 1055 R HN 0.217 nan 8.270 nan 0.000 0.515 1056 A N 0.369 123.260 122.820 0.119 0.000 2.305 1056 A HA 0.272 4.604 4.320 0.020 0.000 0.322 1056 A C -0.190 177.449 177.584 0.092 0.000 1.187 1056 A CA -0.740 51.354 52.037 0.095 0.000 0.825 1056 A CB 0.831 19.893 19.000 0.103 0.000 1.164 1056 A HN 0.061 nan 8.150 nan 0.000 0.498 1057 D N 0.713 121.164 120.400 0.086 0.000 2.394 1057 D HA 0.069 4.721 4.640 0.020 0.000 0.226 1057 D C -0.171 176.099 176.300 -0.050 0.000 0.990 1057 D CA 0.638 54.726 54.000 0.146 0.000 0.902 1057 D CB 0.349 41.350 40.800 0.334 0.000 1.038 1057 D HN 0.360 nan 8.370 nan 0.000 0.499 1058 L N 1.696 122.694 121.223 -0.374 0.000 2.305 1058 L HA 0.413 4.765 4.340 0.020 0.000 0.284 1058 L C -1.003 175.657 176.870 -0.351 0.000 1.013 1058 L CA -0.520 53.890 54.840 -0.717 0.000 0.819 1058 L CB 1.324 42.435 42.059 -1.580 0.000 1.227 1058 L HN -0.197 nan 8.230 nan 0.000 0.417 1059 I N 5.494 125.911 120.570 -0.255 0.000 2.392 1059 I HA 0.515 4.697 4.170 0.020 0.000 0.295 1059 I C -0.675 175.304 176.117 -0.230 0.000 0.985 1059 I CA -0.783 60.430 61.300 -0.146 0.000 1.221 1059 I CB 1.805 39.782 38.000 -0.039 0.000 1.366 1059 I HN 0.255 nan 8.210 nan 0.000 0.467 1060 V N 4.694 124.534 119.914 -0.123 0.000 2.487 1060 V HA 0.317 4.448 4.120 0.020 0.000 0.298 1060 V C -1.032 175.152 176.094 0.150 0.000 1.028 1060 V CA -0.604 61.665 62.300 -0.051 0.000 0.860 1060 V CB 1.792 33.621 31.823 0.011 0.000 0.991 1060 V HN 0.561 nan 8.190 nan 0.000 0.427 1061 W N 4.040 125.413 121.300 0.122 0.000 2.316 1061 W HA 0.476 5.148 4.660 0.020 0.000 0.339 1061 W C 0.265 176.955 176.519 0.284 0.000 1.002 1061 W CA -0.793 56.665 57.345 0.188 0.000 1.465 1061 W CB 0.598 30.228 29.460 0.283 0.000 1.300 1061 W HN 0.589 nan 8.180 nan 0.000 0.378 1062 Q N 4.475 124.527 119.800 0.420 0.000 2.325 1062 Q HA 0.412 4.763 4.340 0.020 0.000 0.262 1062 Q C -0.810 175.408 176.000 0.363 0.000 0.968 1062 Q CA -0.264 55.715 55.803 0.293 0.000 0.877 1062 Q CB 1.106 29.991 28.738 0.245 0.000 1.253 1062 Q HN 0.652 nan 8.270 nan 0.000 0.448 1063 H N 1.141 120.305 119.070 0.157 0.000 3.003 1063 H HA 0.555 5.123 4.556 0.020 0.000 0.327 1063 H C -3.066 172.269 175.328 0.012 0.000 1.353 1063 H CA -1.965 54.124 56.048 0.067 0.000 1.142 1063 H CB 1.026 30.815 29.762 0.044 0.000 1.864 1063 H HN 0.344 nan 8.280 nan 0.000 0.529 1064 P HA 0.092 nan 4.420 nan 0.000 0.275 1064 P C -0.370 177.011 177.300 0.135 0.000 1.227 1064 P CA -0.471 62.585 63.100 -0.072 0.000 0.781 1064 P CB 1.043 32.600 31.700 -0.238 0.000 0.906 1065 M N 2.943 122.572 119.600 0.049 0.000 2.228 1065 M HA 0.100 4.592 4.480 0.020 0.000 0.351 1065 M C -0.374 175.974 176.300 0.080 0.000 1.233 1065 M CA 0.759 56.177 55.300 0.196 0.000 1.129 1065 M CB 0.100 32.807 32.600 0.178 0.000 1.604 1065 M HN 0.280 nan 8.290 nan 0.000 0.457 1066 Q N 4.826 124.700 119.800 0.122 0.000 2.275 1066 Q HA 0.210 4.562 4.340 0.020 0.000 0.266 1066 Q C -1.644 174.444 176.000 0.145 0.000 1.002 1066 Q CA -0.547 55.261 55.803 0.009 0.000 0.761 1066 Q CB 1.178 29.952 28.738 0.060 0.000 1.255 1066 Q HN 0.961 nan 8.270 nan 0.000 0.446 1067 W N 2.408 123.730 121.300 0.036 0.000 6.111 1067 W HA -0.310 4.362 4.660 0.019 0.000 0.409 1067 W C -0.580 176.076 176.519 0.228 0.000 1.586 1067 W CA 0.495 57.879 57.345 0.066 0.000 1.027 1067 W CB -2.231 27.315 29.460 0.143 0.000 2.784 1067 W HN 0.926 nan 8.180 nan 0.000 1.485 1068 Y N -2.717 117.808 120.300 0.376 0.000 4.490 1068 Y HA -0.348 4.214 4.550 0.020 0.000 0.233 1068 Y C 1.130 177.205 175.900 0.292 0.000 1.101 1068 Y CA 1.356 59.673 58.100 0.362 0.000 2.010 1068 Y CB -1.977 36.684 38.460 0.334 0.000 1.622 1068 Y HN 0.285 nan 8.280 nan 0.000 0.675 1069 S N -1.117 114.815 115.700 0.386 0.000 3.003 1069 S HA 0.819 5.301 4.470 0.020 0.000 0.313 1069 S C -0.838 173.928 174.600 0.277 0.000 1.230 1069 S CA -0.365 58.012 58.200 0.295 0.000 0.977 1069 S CB 0.668 64.001 63.200 0.221 0.000 1.340 1069 S HN 0.466 nan 8.310 nan 0.000 0.608 1070 I N 0.180 120.799 120.570 0.081 0.000 2.863 1070 I HA 0.748 4.929 4.170 0.020 0.000 0.311 1070 I C -2.839 173.209 176.117 -0.113 0.000 1.026 1070 I CA -2.832 58.350 61.300 -0.196 0.000 1.077 1070 I CB 1.481 39.234 38.000 -0.410 0.000 1.262 1070 I HN 0.309 nan 8.210 nan 0.000 0.461 1071 P HA 0.272 nan 4.420 nan 0.000 0.272 1071 P C -2.245 175.066 177.300 0.018 0.000 1.223 1071 P CA -1.134 61.966 63.100 -0.001 0.000 0.784 1071 P CB 0.039 31.765 31.700 0.042 0.000 0.923 1072 P HA -0.187 nan 4.420 nan 0.000 0.216 1072 P C 1.411 178.726 177.300 0.026 0.000 1.154 1072 P CA 0.994 64.191 63.100 0.161 0.000 0.865 1072 P CB -0.129 31.785 31.700 0.356 0.000 0.789 1073 L N -1.224 119.891 121.223 -0.180 0.000 2.141 1073 L HA -0.084 4.267 4.340 0.020 0.000 0.209 1073 L C 2.095 178.732 176.870 -0.389 0.000 1.094 1073 L CA 1.571 56.005 54.840 -0.677 0.000 0.763 1073 L CB -1.580 39.629 42.059 -1.417 0.000 0.908 1073 L HN -0.106 nan 8.230 nan 0.000 0.437 1074 L N -0.566 120.479 121.223 -0.297 0.000 2.056 1074 L HA -0.158 4.194 4.340 0.020 0.000 0.207 1074 L C 2.473 179.164 176.870 -0.297 0.000 1.078 1074 L CA 1.700 56.331 54.840 -0.348 0.000 0.749 1074 L CB -0.842 40.943 42.059 -0.457 0.000 0.901 1074 L HN 0.169 nan 8.230 nan 0.000 0.433 1075 K N -0.309 119.949 120.400 -0.237 0.000 2.063 1075 K HA -0.189 4.143 4.320 0.020 0.000 0.208 1075 K C 2.075 178.596 176.600 -0.133 0.000 1.048 1075 K CA 1.866 58.041 56.287 -0.186 0.000 0.928 1075 K CB -0.917 31.513 32.500 -0.117 0.000 0.713 1075 K HN 0.320 nan 8.250 nan 0.000 0.442 1076 L N -0.335 120.823 121.223 -0.108 0.000 2.042 1076 L HA -0.103 4.249 4.340 0.020 0.000 0.210 1076 L C 2.087 178.894 176.870 -0.106 0.000 1.076 1076 L CA 1.936 56.724 54.840 -0.088 0.000 0.749 1076 L CB -0.718 41.287 42.059 -0.091 0.000 0.893 1076 L HN 0.454 nan 8.230 nan 0.000 0.432 1077 W N 0.225 121.328 121.300 -0.328 0.000 2.318 1077 W HA -0.275 4.397 4.660 0.020 0.000 0.313 1077 W C 2.343 178.663 176.519 -0.332 0.000 1.221 1077 W CA 2.485 59.637 57.345 -0.321 0.000 1.266 1077 W CB -0.196 29.069 29.460 -0.325 0.000 1.150 1077 W HN 0.177 nan 8.180 nan 0.000 0.496 1078 I N 0.562 121.093 120.570 -0.065 0.000 2.099 1078 I HA -0.367 3.815 4.170 0.020 0.000 0.239 1078 I C 2.105 178.075 176.117 -0.245 0.000 1.066 1078 I CA 1.997 63.090 61.300 -0.345 0.000 1.324 1078 I CB -0.800 36.994 38.000 -0.342 0.000 1.037 1078 I HN -0.093 nan 8.210 nan 0.000 0.401 1079 D N 0.705 121.022 120.400 -0.139 0.000 2.190 1079 D HA -0.161 4.491 4.640 0.020 0.000 0.200 1079 D C 2.113 178.387 176.300 -0.043 0.000 0.992 1079 D CA 1.142 55.108 54.000 -0.057 0.000 0.854 1079 D CB -0.116 40.659 40.800 -0.041 0.000 0.936 1079 D HN 0.307 nan 8.370 nan 0.000 0.462 1080 K N -0.182 120.135 120.400 -0.138 0.000 2.214 1080 K HA 0.133 4.464 4.320 0.020 0.000 0.201 1080 K C 2.190 178.657 176.600 -0.220 0.000 1.049 1080 K CA 0.166 56.355 56.287 -0.162 0.000 0.978 1080 K CB -0.375 31.991 32.500 -0.222 0.000 0.842 1080 K HN 0.077 nan 8.250 nan 0.000 0.474 1081 V N 1.032 120.706 119.914 -0.400 0.000 2.649 1081 V HA -0.034 4.098 4.120 0.020 0.000 0.248 1081 V C 0.760 176.873 176.094 0.031 0.000 1.054 1081 V CA 0.790 62.803 62.300 -0.478 0.000 1.073 1081 V CB -0.381 30.765 31.823 -1.130 0.000 0.699 1081 V HN 0.027 nan 8.190 nan 0.000 0.463 1082 F N 2.767 122.680 119.950 -0.061 0.000 2.661 1082 F HA 0.310 4.849 4.527 0.020 0.000 0.356 1082 F C 1.095 177.102 175.800 0.345 0.000 1.244 1082 F CA -0.960 57.196 58.000 0.260 0.000 1.290 1082 F CB -1.133 38.054 39.000 0.311 0.000 1.677 1082 F HN 0.125 nan 8.300 nan 0.000 0.649 1083 S N -0.083 115.861 115.700 0.408 0.000 2.616 1083 S HA 0.342 4.824 4.470 0.020 0.000 0.277 1083 S C -0.380 174.226 174.600 0.011 0.000 1.234 1083 S CA -0.667 57.678 58.200 0.240 0.000 1.028 1083 S CB 1.267 64.506 63.200 0.065 0.000 0.988 1083 S HN 0.498 nan 8.310 nan 0.000 0.522 1084 H N 0.760 119.625 119.070 -0.343 0.000 2.815 1084 H HA 0.426 4.994 4.556 0.020 0.000 0.350 1084 H C 0.702 175.909 175.328 -0.203 0.000 1.080 1084 H CA 0.798 56.477 56.048 -0.614 0.000 1.433 1084 H CB 0.423 29.970 29.762 -0.359 0.000 1.432 1084 H HN 0.884 nan 8.280 nan 0.000 0.592 1085 G N 4.117 112.581 108.800 -0.560 0.000 3.161 1085 G HA2 0.164 4.136 3.960 0.020 0.000 0.328 1085 G HA3 0.164 4.136 3.960 0.020 0.000 0.328 1085 G C -0.054 174.749 174.900 -0.162 0.000 1.037 1085 G CA -0.528 44.281 45.100 -0.485 0.000 1.416 1085 G HN 0.860 nan 8.290 nan 0.000 0.486 1086 W N 2.166 123.305 121.300 -0.269 0.000 3.298 1086 W HA 0.381 5.053 4.660 0.020 0.000 0.239 1086 W C 1.826 178.253 176.519 -0.153 0.000 1.082 1086 W CA 1.006 58.248 57.345 -0.172 0.000 1.711 1086 W CB 0.540 29.930 29.460 -0.117 0.000 0.944 1086 W HN 0.414 nan 8.180 nan 0.000 0.712 1087 A N -0.728 122.160 122.820 0.113 0.000 2.115 1087 A HA 0.287 4.619 4.320 0.020 0.000 0.211 1087 A C -0.374 177.283 177.584 0.122 0.000 1.169 1087 A CA 1.150 53.190 52.037 0.004 0.000 0.787 1087 A CB -0.430 18.682 19.000 0.186 0.000 0.858 1087 A HN 0.581 nan 8.150 nan 0.000 0.474 1088 Y N -4.758 115.591 120.300 0.081 0.000 2.689 1088 Y HA 0.556 5.118 4.550 0.020 0.000 0.333 1088 Y C 0.337 176.323 175.900 0.143 0.000 1.208 1088 Y CA -1.136 57.028 58.100 0.108 0.000 1.055 1088 Y CB 0.187 38.816 38.460 0.282 0.000 1.304 1088 Y HN 1.179 nan 8.280 nan 0.000 0.455 1089 G N 0.666 109.596 108.800 0.216 0.000 2.693 1089 G HA2 -0.147 3.825 3.960 0.020 0.000 0.226 1089 G HA3 -0.147 3.825 3.960 0.020 0.000 0.226 1089 G C -1.375 173.462 174.900 -0.105 0.000 1.354 1089 G CA -0.304 44.851 45.100 0.092 0.000 0.873 1089 G HN 1.157 nan 8.290 nan 0.000 0.562 1090 H N 0.889 120.009 119.070 0.083 0.000 2.800 1090 H HA 0.498 5.066 4.556 0.020 0.000 0.291 1090 H C 0.850 176.100 175.328 -0.130 0.000 1.076 1090 H CA 0.770 56.807 56.048 -0.017 0.000 1.452 1090 H CB 0.723 30.494 29.762 0.014 0.000 1.461 1090 H HN 1.358 nan 8.280 nan 0.000 0.488 1091 G N 0.759 109.536 108.800 -0.039 0.000 2.460 1091 G HA2 0.420 4.392 3.960 0.020 0.000 0.299 1091 G HA3 0.420 4.392 3.960 0.020 0.000 0.299 1091 G C 0.502 175.315 174.900 -0.145 0.000 1.592 1091 G CA -0.032 45.038 45.100 -0.050 0.000 1.008 1091 G HN 0.832 nan 8.290 nan 0.000 0.513 1092 G N 1.019 109.677 108.800 -0.237 0.000 2.227 1092 G HA2 0.008 3.980 3.960 0.020 0.000 0.168 1092 G HA3 0.008 3.980 3.960 0.020 0.000 0.168 1092 G C 0.831 175.482 174.900 -0.415 0.000 1.006 1092 G CA 0.713 45.662 45.100 -0.251 0.000 0.684 1092 G HN 1.819 nan 8.290 nan 0.000 0.489 1093 T N -2.397 111.802 114.554 -0.592 0.000 3.200 1093 T HA 0.660 5.022 4.350 0.020 0.000 0.284 1093 T C 2.017 176.227 174.700 -0.816 0.000 1.009 1093 T CA 1.140 62.608 62.100 -1.053 0.000 0.907 1093 T CB 0.840 69.175 68.868 -0.888 0.000 1.120 1093 T HN 1.226 nan 8.240 nan 0.000 0.534 1094 A N 1.720 124.046 122.820 -0.825 0.000 1.978 1094 A HA 0.154 4.486 4.320 0.020 0.000 0.220 1094 A C 2.006 179.219 177.584 -0.619 0.000 1.170 1094 A CA 1.180 52.679 52.037 -0.898 0.000 0.636 1094 A CB -0.620 17.246 19.000 -1.890 0.000 0.810 1094 A HN 0.616 nan 8.150 nan 0.000 0.448 1095 L N -1.061 119.855 121.223 -0.512 0.000 2.585 1095 L HA 0.121 4.473 4.340 0.020 0.000 0.226 1095 L C 0.051 176.913 176.870 -0.014 0.000 1.113 1095 L CA -0.564 54.134 54.840 -0.237 0.000 0.876 1095 L CB -0.272 41.629 42.059 -0.263 0.000 1.072 1095 L HN 0.262 nan 8.230 nan 0.000 0.468 1096 H N 1.069 120.025 119.070 -0.190 0.000 3.107 1096 H HA 0.198 4.766 4.556 0.020 0.000 0.301 1096 H C 1.304 176.586 175.328 -0.077 0.000 0.981 1096 H CA 0.512 56.484 56.048 -0.126 0.000 1.443 1096 H CB 0.270 29.961 29.762 -0.118 0.000 1.479 1096 H HN 0.291 nan 8.280 nan 0.000 0.564 1097 G N 2.657 111.464 108.800 0.013 0.000 2.176 1097 G HA2 -0.274 3.698 3.960 0.020 0.000 0.253 1097 G HA3 -0.274 3.698 3.960 0.020 0.000 0.253 1097 G C 0.378 175.318 174.900 0.066 0.000 0.979 1097 G CA 0.162 45.274 45.100 0.020 0.000 0.641 1097 G HN 0.558 nan 8.290 nan 0.000 0.530 1098 K N 0.555 120.984 120.400 0.049 0.000 2.098 1098 K HA 0.565 4.897 4.320 0.020 0.000 0.257 1098 K C 0.065 176.678 176.600 0.023 0.000 0.999 1098 K CA -0.600 55.758 56.287 0.118 0.000 0.924 1098 K CB 0.706 33.246 32.500 0.065 0.000 1.028 1098 K HN 0.445 nan 8.250 nan 0.000 0.466 1099 H N 0.604 119.635 119.070 -0.065 0.000 2.567 1099 H HA 0.418 4.986 4.556 0.020 0.000 0.345 1099 H C -0.947 174.238 175.328 -0.239 0.000 1.169 1099 H CA -0.916 55.055 56.048 -0.129 0.000 1.227 1099 H CB 1.894 31.562 29.762 -0.156 0.000 1.607 1099 H HN 0.226 nan 8.280 nan 0.000 0.534 1100 L N 2.478 123.617 121.223 -0.140 0.000 2.408 1100 L HA 0.368 4.720 4.340 0.020 0.000 0.268 1100 L C -1.780 174.851 176.870 -0.399 0.000 0.986 1100 L CA -0.846 53.822 54.840 -0.286 0.000 0.820 1100 L CB 2.019 43.911 42.059 -0.278 0.000 1.303 1100 L HN 0.409 nan 8.230 nan 0.000 0.411 1101 L N 3.992 124.978 121.223 -0.396 0.000 2.362 1101 L HA 0.565 4.917 4.340 0.020 0.000 0.275 1101 L C -1.797 174.979 176.870 -0.157 0.000 0.998 1101 L CA -0.086 54.546 54.840 -0.347 0.000 0.820 1101 L CB 1.711 43.631 42.059 -0.232 0.000 1.270 1101 L HN 0.731 nan 8.230 nan 0.000 0.415 1102 W N 5.945 127.008 121.300 -0.395 0.000 2.332 1102 W HA 0.692 5.364 4.660 0.020 0.000 0.306 1102 W C -0.825 175.715 176.519 0.036 0.000 1.149 1102 W CA -1.233 56.081 57.345 -0.052 0.000 1.271 1102 W CB 1.221 30.715 29.460 0.056 0.000 1.243 1102 W HN 0.728 nan 8.180 nan 0.000 0.459 1103 A N 6.570 129.411 122.820 0.035 0.000 2.328 1103 A HA 0.604 4.936 4.320 0.020 0.000 0.318 1103 A C -1.755 175.598 177.584 -0.385 0.000 1.347 1103 A CA -0.601 51.358 52.037 -0.129 0.000 0.842 1103 A CB 0.994 19.910 19.000 -0.140 0.000 1.148 1103 A HN 0.596 nan 8.150 nan 0.000 0.499 1104 V N 3.259 122.806 119.914 -0.612 0.000 2.735 1104 V HA 0.842 4.974 4.120 0.020 0.000 0.310 1104 V C 0.051 175.830 176.094 -0.525 0.000 1.061 1104 V CA 0.174 62.003 62.300 -0.785 0.000 0.913 1104 V CB 2.380 33.426 31.823 -1.295 0.000 1.005 1104 V HN 1.098 nan 8.190 nan 0.000 0.428 1105 T N 2.153 116.477 114.554 -0.383 0.000 2.855 1105 T HA 0.793 5.155 4.350 0.020 0.000 0.281 1105 T C -0.245 174.313 174.700 -0.236 0.000 1.007 1105 T CA -0.075 61.854 62.100 -0.286 0.000 1.009 1105 T CB 1.515 70.291 68.868 -0.153 0.000 0.983 1105 T HN 1.134 nan 8.240 nan 0.000 0.455 1106 T N -0.698 113.715 114.554 -0.236 0.000 2.907 1106 T HA 0.670 5.032 4.350 0.020 0.000 0.292 1106 T C 1.254 175.733 174.700 -0.369 0.000 1.043 1106 T CA -0.308 61.699 62.100 -0.155 0.000 1.003 1106 T CB 1.543 70.503 68.868 0.153 0.000 1.084 1106 T HN 0.739 nan 8.240 nan 0.000 0.483 1107 G N 1.292 109.665 108.800 -0.711 0.000 2.425 1107 G HA2 0.387 4.358 3.960 0.020 0.000 0.213 1107 G HA3 0.387 4.358 3.960 0.020 0.000 0.213 1107 G C 0.845 174.912 174.900 -1.389 0.000 1.201 1107 G CA 0.179 44.180 45.100 -1.832 0.000 0.799 1107 G HN 1.125 nan 8.290 nan 0.000 0.534 1108 G N -0.324 107.905 108.800 -0.952 0.000 2.667 1108 G HA2 0.471 4.442 3.960 0.020 0.000 0.250 1108 G HA3 0.471 4.442 3.960 0.020 0.000 0.250 1108 G C 0.314 175.071 174.900 -0.240 0.000 1.212 1108 G CA 0.243 44.958 45.100 -0.640 0.000 0.874 1108 G HN 0.520 nan 8.290 nan 0.000 0.561 1109 G N -1.547 107.163 108.800 -0.150 0.000 2.511 1109 G HA2 0.411 4.383 3.960 0.020 0.000 0.316 1109 G HA3 0.411 4.383 3.960 0.020 0.000 0.316 1109 G C 0.746 175.628 174.900 -0.029 0.000 1.210 1109 G CA -0.274 44.789 45.100 -0.061 0.000 0.969 1109 G HN 0.577 nan 8.290 nan 0.000 0.492 1110 E N -0.136 119.962 120.200 -0.171 0.000 2.208 1110 E HA -0.281 4.081 4.350 0.020 0.000 0.202 1110 E C 2.634 179.344 176.600 0.182 0.000 1.014 1110 E CA 1.819 58.185 56.400 -0.056 0.000 0.819 1110 E CB -0.094 29.483 29.700 -0.204 0.000 0.735 1110 E HN 0.500 nan 8.360 nan 0.000 0.469 1111 S N 0.045 115.787 115.700 0.070 0.000 2.481 1111 S HA -0.168 4.314 4.470 0.020 0.000 0.231 1111 S C 1.787 176.416 174.600 0.048 0.000 0.996 1111 S CA 0.720 58.962 58.200 0.069 0.000 0.942 1111 S CB -0.379 62.843 63.200 0.037 0.000 0.768 1111 S HN 0.382 nan 8.310 nan 0.000 0.520 1112 H N -0.137 118.814 119.070 -0.198 0.000 2.559 1112 H HA 0.090 4.658 4.556 0.020 0.000 0.273 1112 H C -0.002 175.078 175.328 -0.414 0.000 1.000 1112 H CA 0.770 56.583 56.048 -0.392 0.000 1.195 1112 H CB -0.062 29.303 29.762 -0.663 0.000 1.368 1112 H HN 0.607 nan 8.280 nan 0.000 0.592 1113 F N 0.271 120.305 119.950 0.139 0.000 2.639 1113 F HA 0.184 4.723 4.527 0.020 0.000 0.302 1113 F C 0.402 176.249 175.800 0.079 0.000 1.097 1113 F CA -0.300 57.794 58.000 0.156 0.000 1.294 1113 F CB 0.686 39.854 39.000 0.280 0.000 1.027 1113 F HN -0.046 nan 8.300 nan 0.000 0.550 1114 E N 2.151 122.434 120.200 0.137 0.000 2.280 1114 E HA 0.327 4.689 4.350 0.020 0.000 0.279 1114 E C -0.524 176.092 176.600 0.027 0.000 1.325 1114 E CA 0.022 56.473 56.400 0.085 0.000 1.486 1114 E CB 0.232 29.974 29.700 0.069 0.000 1.466 1114 E HN 0.351 nan 8.360 nan 0.000 0.473 1115 I N -0.491 120.085 120.570 0.011 0.000 2.769 1115 I HA 0.676 4.857 4.170 0.020 0.000 0.298 1115 I C 0.241 176.328 176.117 -0.050 0.000 1.128 1115 I CA -0.112 61.165 61.300 -0.040 0.000 1.031 1115 I CB 1.339 39.283 38.000 -0.092 0.000 1.235 1115 I HN 0.475 nan 8.210 nan 0.000 0.423 1116 G N 3.920 112.686 108.800 -0.057 0.000 2.741 1116 G HA2 -0.140 3.832 3.960 0.020 0.000 0.222 1116 G HA3 -0.140 3.832 3.960 0.020 0.000 0.222 1116 G C 0.447 175.298 174.900 -0.082 0.000 1.364 1116 G CA 0.001 45.062 45.100 -0.065 0.000 0.866 1116 G HN 1.362 nan 8.290 nan 0.000 0.555 1117 A N -1.242 121.503 122.820 -0.126 0.000 2.066 1117 A HA 0.327 4.659 4.320 0.020 0.000 0.218 1117 A C 1.165 178.434 177.584 -0.524 0.000 1.157 1117 A CA 2.176 54.032 52.037 -0.302 0.000 0.670 1117 A CB -0.180 18.613 19.000 -0.346 0.000 0.804 1117 A HN 1.129 nan 8.150 nan 0.000 0.453 1118 H N -0.325 118.736 119.070 -0.016 0.000 2.379 1118 H HA 0.288 4.856 4.556 0.020 0.000 0.229 1118 H C -2.644 172.690 175.328 0.010 0.000 1.423 1118 H CA -1.782 54.263 56.048 -0.005 0.000 1.375 1118 H CB 0.214 29.968 29.762 -0.014 0.000 1.592 1118 H HN 0.293 nan 8.280 nan 0.000 0.507 1119 P HA 0.298 nan 4.420 nan 0.000 0.270 1119 P C 0.591 177.972 177.300 0.135 0.000 1.227 1119 P CA 0.338 63.496 63.100 0.097 0.000 0.788 1119 P CB 1.062 32.804 31.700 0.069 0.000 0.926 1120 G N -0.030 108.885 108.800 0.192 0.000 2.674 1120 G HA2 -0.171 3.801 3.960 0.020 0.000 0.686 1120 G HA3 -0.171 3.801 3.960 0.020 0.000 0.686 1120 G C -0.212 174.804 174.900 0.195 0.000 1.195 1120 G CA -0.354 44.873 45.100 0.212 0.000 0.776 1120 G HN 0.392 nan 8.290 nan 0.000 0.654 1121 F N 1.263 121.232 119.950 0.031 0.000 2.102 1121 F HA -0.001 4.538 4.527 0.020 0.000 0.298 1121 F C 2.189 178.019 175.800 0.049 0.000 1.105 1121 F CA 2.517 60.432 58.000 -0.142 0.000 1.239 1121 F CB -0.035 38.799 39.000 -0.276 0.000 0.991 1121 F HN 0.626 nan 8.300 nan 0.000 0.474 1122 D N -0.424 120.032 120.400 0.094 0.000 2.263 1122 D HA -0.150 4.502 4.640 0.020 0.000 0.208 1122 D C 2.139 178.433 176.300 -0.011 0.000 0.971 1122 D CA 1.043 55.092 54.000 0.081 0.000 0.867 1122 D CB -0.052 40.858 40.800 0.183 0.000 0.929 1122 D HN 0.200 nan 8.370 nan 0.000 0.492 1123 V N 0.373 120.272 119.914 -0.024 0.000 2.490 1123 V HA -0.200 3.932 4.120 0.020 0.000 0.250 1123 V C 2.411 178.445 176.094 -0.101 0.000 1.061 1123 V CA 1.023 63.296 62.300 -0.046 0.000 1.064 1123 V CB -0.414 31.414 31.823 0.007 0.000 0.670 1123 V HN 0.358 nan 8.190 nan 0.000 0.461 1124 L N 0.916 122.056 121.223 -0.139 0.000 2.265 1124 L HA -0.128 4.224 4.340 0.020 0.000 0.215 1124 L C 2.541 179.281 176.870 -0.218 0.000 1.117 1124 L CA 1.584 56.347 54.840 -0.129 0.000 0.782 1124 L CB -0.716 41.274 42.059 -0.116 0.000 0.914 1124 L HN 0.561 nan 8.230 nan 0.000 0.441 1125 S N -1.051 114.513 115.700 -0.227 0.000 2.515 1125 S HA -0.191 4.291 4.470 0.020 0.000 0.231 1125 S C 1.828 176.163 174.600 -0.442 0.000 0.987 1125 S CA 0.729 58.699 58.200 -0.385 0.000 0.936 1125 S CB -0.072 63.176 63.200 0.080 0.000 0.766 1125 S HN 0.369 nan 8.310 nan 0.000 0.528 1126 Q N 3.042 122.655 119.800 -0.313 0.000 2.061 1126 Q HA 0.010 4.362 4.340 0.020 0.000 0.204 1126 Q C -0.793 175.020 176.000 -0.312 0.000 0.984 1126 Q CA 2.177 57.795 55.803 -0.309 0.000 0.846 1126 Q CB -1.499 27.108 28.738 -0.218 0.000 0.902 1126 Q HN 0.461 nan 8.270 nan 0.000 0.421 1127 P HA -0.145 nan 4.420 nan 0.000 0.215 1127 P C 1.078 178.259 177.300 -0.199 0.000 1.153 1127 P CA 1.296 64.276 63.100 -0.201 0.000 0.853 1127 P CB -0.167 31.437 31.700 -0.160 0.000 0.788 1128 L N -0.611 120.454 121.223 -0.263 0.000 2.027 1128 L HA -0.181 4.171 4.340 0.020 0.000 0.206 1128 L C 2.949 179.626 176.870 -0.321 0.000 1.074 1128 L CA 1.625 56.398 54.840 -0.112 0.000 0.745 1128 L CB -1.118 40.858 42.059 -0.138 0.000 0.898 1128 L HN 0.044 nan 8.230 nan 0.000 0.433 1129 Q N 0.470 119.696 119.800 -0.956 0.000 2.084 1129 Q HA -0.213 4.139 4.340 0.020 0.000 0.202 1129 Q C 2.292 177.982 176.000 -0.517 0.000 0.978 1129 Q CA 1.812 56.810 55.803 -1.341 0.000 0.844 1129 Q CB -0.080 27.697 28.738 -1.602 0.000 0.898 1129 Q HN 0.463 nan 8.270 nan 0.000 0.426 1130 A N 0.326 122.943 122.820 -0.338 0.000 1.877 1130 A HA -0.188 4.144 4.320 0.020 0.000 0.216 1130 A C 2.271 179.848 177.584 -0.012 0.000 1.186 1130 A CA 1.982 53.930 52.037 -0.148 0.000 0.620 1130 A CB -1.166 17.749 19.000 -0.140 0.000 0.822 1130 A HN 0.532 nan 8.150 nan 0.000 0.443 1131 T N 0.427 114.997 114.554 0.026 0.000 2.652 1131 T HA -0.113 4.249 4.350 0.020 0.000 0.267 1131 T C 2.252 177.153 174.700 0.336 0.000 1.039 1131 T CA 2.008 64.233 62.100 0.209 0.000 1.153 1131 T CB -0.616 68.434 68.868 0.303 0.000 0.863 1131 T HN 0.637 nan 8.240 nan 0.000 0.428 1132 A N 1.046 124.044 122.820 0.298 0.000 1.865 1132 A HA -0.084 4.248 4.320 0.020 0.000 0.217 1132 A C 2.331 180.002 177.584 0.146 0.000 1.191 1132 A CA 1.592 53.787 52.037 0.263 0.000 0.623 1132 A CB -0.901 18.267 19.000 0.279 0.000 0.826 1132 A HN 0.538 nan 8.150 nan 0.000 0.444 1133 I N -2.391 118.226 120.570 0.079 0.000 2.226 1133 I HA -0.256 3.926 4.170 0.020 0.000 0.245 1133 I C 2.438 178.579 176.117 0.041 0.000 1.100 1133 I CA 1.671 62.989 61.300 0.029 0.000 1.374 1133 I CB -0.432 37.557 38.000 -0.017 0.000 1.057 1133 I HN 0.510 nan 8.210 nan 0.000 0.413 1134 Y N 0.974 121.262 120.300 -0.019 0.000 2.151 1134 Y HA -0.340 4.222 4.550 0.020 0.000 0.284 1134 Y C 2.509 178.420 175.900 0.017 0.000 1.166 1134 Y CA 1.765 59.858 58.100 -0.012 0.000 1.163 1134 Y CB -0.212 38.237 38.460 -0.018 0.000 0.974 1134 Y HN 0.198 nan 8.280 nan 0.000 0.511 1135 C N 0.222 119.633 119.300 0.184 0.000 2.573 1135 C HA 0.367 4.839 4.460 0.020 0.000 0.273 1135 C C 1.720 176.717 174.990 0.011 0.000 1.346 1135 C CA 0.808 59.879 59.018 0.090 0.000 1.702 1135 C CB -1.093 26.628 27.740 -0.031 0.000 1.751 1135 C HN 0.904 nan 8.230 nan 0.000 0.583 1136 G N 0.515 109.273 108.800 -0.070 0.000 2.131 1136 G HA2 -0.207 3.765 3.960 0.020 0.000 0.223 1136 G HA3 -0.207 3.765 3.960 0.020 0.000 0.223 1136 G C -0.085 174.730 174.900 -0.141 0.000 0.990 1136 G CA -0.312 44.650 45.100 -0.230 0.000 0.671 1136 G HN 0.497 nan 8.290 nan 0.000 0.521 1137 L N 0.230 121.417 121.223 -0.059 0.000 2.399 1137 L HA 0.480 4.832 4.340 0.020 0.000 0.266 1137 L C 0.661 177.501 176.870 -0.050 0.000 1.114 1137 L CA -0.947 53.866 54.840 -0.046 0.000 0.804 1137 L CB 1.030 43.096 42.059 0.011 0.000 1.146 1137 L HN 0.212 nan 8.230 nan 0.000 0.451 1138 N N 1.722 120.342 118.700 -0.132 0.000 2.434 1138 N HA 0.096 4.848 4.740 0.020 0.000 0.272 1138 N C -1.209 174.320 175.510 0.032 0.000 1.040 1138 N CA -0.462 52.516 53.050 -0.120 0.000 0.956 1138 N CB 0.845 39.094 38.487 -0.397 0.000 1.108 1138 N HN 0.462 nan 8.380 nan 0.000 0.481 1139 W N 7.441 128.708 121.300 -0.055 0.000 2.332 1139 W HA 0.346 5.018 4.660 0.020 0.000 0.306 1139 W C -1.232 175.322 176.519 0.059 0.000 1.149 1139 W CA -0.646 56.696 57.345 -0.005 0.000 1.271 1139 W CB 0.420 29.883 29.460 0.006 0.000 1.243 1139 W HN 0.393 nan 8.180 nan 0.000 0.459 1140 L N 8.029 129.069 121.223 -0.306 0.000 2.421 1140 L HA 0.314 4.666 4.340 0.020 0.000 0.263 1140 L C -1.721 174.951 176.870 -0.330 0.000 1.122 1140 L CA -2.092 52.635 54.840 -0.188 0.000 0.804 1140 L CB 0.292 42.279 42.059 -0.119 0.000 1.150 1140 L HN 0.257 nan 8.230 nan 0.000 0.457 1141 P HA 0.108 nan 4.420 nan 0.000 0.267 1141 P C -2.424 174.882 177.300 0.010 0.000 1.205 1141 P CA -0.778 62.352 63.100 0.050 0.000 0.765 1141 P CB -0.097 31.676 31.700 0.122 0.000 0.828 1142 P HA 0.006 nan 4.420 nan 0.000 0.266 1142 P C -0.679 176.671 177.300 0.085 0.000 1.193 1142 P CA 0.178 63.352 63.100 0.123 0.000 0.770 1142 P CB 0.206 32.121 31.700 0.359 0.000 0.836 1143 F N 2.663 122.556 119.950 -0.094 0.000 2.411 1143 F HA 0.550 5.089 4.527 0.019 0.000 0.355 1143 F C -0.419 175.201 175.800 -0.300 0.000 1.117 1143 F CA -0.411 57.502 58.000 -0.144 0.000 1.139 1143 F CB 0.396 39.329 39.000 -0.112 0.000 1.120 1143 F HN 0.298 nan 8.300 nan 0.000 0.493 1144 A N 8.354 130.598 122.820 -0.959 0.000 2.319 1144 A HA 0.527 4.859 4.320 0.020 0.000 0.310 1144 A C -0.873 175.921 177.584 -1.317 0.000 1.152 1144 A CA -0.789 50.592 52.037 -1.094 0.000 0.783 1144 A CB 0.915 19.228 19.000 -1.144 0.000 1.184 1144 A HN 0.896 nan 8.150 nan 0.000 0.474 1145 M N 5.079 124.072 119.600 -1.011 0.000 2.111 1145 M HA 0.315 4.807 4.480 0.020 0.000 0.351 1145 M C -0.896 175.047 176.300 -0.595 0.000 1.214 1145 M CA -0.295 54.617 55.300 -0.648 0.000 1.120 1145 M CB 0.029 32.478 32.600 -0.252 0.000 1.443 1145 M HN 0.813 nan 8.290 nan 0.000 0.429 1146 H N 2.880 121.749 119.070 -0.334 0.000 2.499 1146 H HA 0.323 4.891 4.556 0.020 0.000 0.352 1146 H C 0.803 176.016 175.328 -0.192 0.000 1.237 1146 H CA -0.332 55.555 56.048 -0.268 0.000 1.343 1146 H CB 1.161 30.777 29.762 -0.244 0.000 1.578 1146 H HN 1.016 nan 8.280 nan 0.000 0.577 1147 C N 0.822 120.098 119.300 -0.040 0.000 4.529 1147 C HA -0.175 4.296 4.460 0.020 0.000 0.296 1147 C C 2.150 177.093 174.990 -0.078 0.000 1.353 1147 C CA 0.923 59.898 59.018 -0.072 0.000 2.011 1147 C CB -3.183 24.543 27.740 -0.023 0.000 1.235 1147 C HN 1.028 nan 8.230 nan 0.000 0.784 1148 T N -3.589 110.879 114.554 -0.144 0.000 3.035 1148 T HA -0.013 4.349 4.350 0.020 0.000 0.268 1148 T C 1.281 176.010 174.700 0.047 0.000 1.109 1148 T CA 1.521 63.578 62.100 -0.072 0.000 1.119 1148 T CB -0.232 68.586 68.868 -0.084 0.000 0.900 1148 T HN 0.659 nan 8.240 nan 0.000 0.503 1149 F N 1.926 121.834 119.950 -0.070 0.000 2.014 1149 F HA 0.147 4.686 4.527 0.020 0.000 0.295 1149 F C 1.024 176.781 175.800 -0.072 0.000 1.145 1149 F CA 0.066 58.016 58.000 -0.083 0.000 1.178 1149 F CB -0.050 38.879 39.000 -0.119 0.000 0.972 1149 F HN 0.201 nan 8.300 nan 0.000 0.476 1150 I N -1.247 119.412 120.570 0.149 0.000 2.354 1150 I HA 0.486 4.668 4.170 0.020 0.000 0.292 1150 I C -0.539 175.593 176.117 0.025 0.000 0.989 1150 I CA -0.786 60.547 61.300 0.055 0.000 1.188 1150 I CB 1.202 39.222 38.000 0.033 0.000 1.342 1150 I HN -0.012 nan 8.210 nan 0.000 0.457 1151 C N 3.055 122.361 119.300 0.009 0.000 3.284 1151 C HA 0.427 4.899 4.460 0.020 0.000 0.348 1151 C C -1.311 173.676 174.990 -0.006 0.000 1.448 1151 C CA -0.516 58.502 59.018 0.000 0.000 1.223 1151 C CB 2.273 30.012 27.740 -0.001 0.000 1.588 1151 C HN 0.880 nan 8.230 nan 0.000 0.451 1152 D N 1.066 121.463 120.400 -0.005 0.000 2.255 1152 D HA 0.253 4.904 4.640 0.020 0.000 0.249 1152 D C -0.149 176.148 176.300 -0.005 0.000 1.078 1152 D CA -0.053 53.944 54.000 -0.005 0.000 0.896 1152 D CB 0.575 41.373 40.800 -0.003 0.000 1.194 1152 D HN 0.346 nan 8.370 nan 0.000 0.429 1153 D N 0.860 121.255 120.400 -0.008 0.000 2.395 1153 D HA -0.043 4.608 4.640 0.020 0.000 0.250 1153 D C 0.976 177.279 176.300 0.005 0.000 1.203 1153 D CA 0.319 54.315 54.000 -0.006 0.000 0.872 1153 D CB 0.036 40.829 40.800 -0.012 0.000 0.941 1153 D HN 0.686 nan 8.370 nan 0.000 0.504 1154 E N -2.015 118.190 120.200 0.007 0.000 2.606 1154 E HA 0.028 4.390 4.350 0.020 0.000 0.224 1154 E C 0.734 177.344 176.600 0.017 0.000 0.930 1154 E CA 0.014 56.421 56.400 0.012 0.000 1.125 1154 E CB 0.167 29.872 29.700 0.008 0.000 1.123 1154 E HN -0.146 nan 8.360 nan 0.000 0.522 1155 T N 1.009 115.572 114.554 0.014 0.000 3.054 1155 T HA 0.046 4.407 4.350 0.020 0.000 0.259 1155 T C 1.549 176.266 174.700 0.029 0.000 1.092 1155 T CA 0.125 62.236 62.100 0.018 0.000 1.121 1155 T CB -0.002 68.869 68.868 0.005 0.000 0.912 1155 T HN 0.005 nan 8.240 nan 0.000 0.489 1156 L N 1.531 122.770 121.223 0.026 0.000 2.129 1156 L HA -0.058 4.294 4.340 0.020 0.000 0.212 1156 L C 2.215 179.116 176.870 0.051 0.000 1.087 1156 L CA 1.766 56.628 54.840 0.037 0.000 0.757 1156 L CB -0.326 41.754 42.059 0.035 0.000 0.896 1156 L HN 0.224 nan 8.230 nan 0.000 0.434 1157 E N -1.954 118.274 120.200 0.045 0.000 2.389 1157 E HA 0.039 4.401 4.350 0.020 0.000 0.199 1157 E C 1.952 178.590 176.600 0.062 0.000 0.978 1157 E CA 0.560 56.989 56.400 0.049 0.000 0.912 1157 E CB 0.078 29.799 29.700 0.035 0.000 0.907 1157 E HN 0.567 nan 8.360 nan 0.000 0.494 1158 G N 1.449 110.284 108.800 0.059 0.000 2.484 1158 G HA2 -0.303 3.669 3.960 0.020 0.000 0.215 1158 G HA3 -0.303 3.669 3.960 0.020 0.000 0.215 1158 G C 1.455 176.429 174.900 0.123 0.000 1.219 1158 G CA 0.561 45.702 45.100 0.068 0.000 0.791 1158 G HN 0.170 nan 8.290 nan 0.000 0.550 1159 Q N 0.165 120.046 119.800 0.135 0.000 2.124 1159 Q HA 0.027 4.379 4.340 0.020 0.000 0.202 1159 Q C 2.955 179.169 176.000 0.357 0.000 0.977 1159 Q CA 1.130 57.083 55.803 0.250 0.000 0.850 1159 Q CB -0.254 28.574 28.738 0.150 0.000 0.901 1159 Q HN 0.479 nan 8.270 nan 0.000 0.429 1160 A N 1.048 123.989 122.820 0.201 0.000 1.933 1160 A HA -0.195 4.137 4.320 0.020 0.000 0.218 1160 A C 1.954 179.609 177.584 0.119 0.000 1.175 1160 A CA 1.200 53.319 52.037 0.137 0.000 0.628 1160 A CB -0.289 18.760 19.000 0.082 0.000 0.814 1160 A HN 0.188 nan 8.150 nan 0.000 0.444 1161 R N -1.725 118.849 120.500 0.123 0.000 2.093 1161 R HA -0.071 4.280 4.340 0.020 0.000 0.224 1161 R C 2.162 178.541 176.300 0.132 0.000 1.101 1161 R CA 1.119 57.274 56.100 0.092 0.000 0.979 1161 R CB -0.546 29.801 30.300 0.079 0.000 0.877 1161 R HN 0.829 nan 8.270 nan 0.000 0.441 1162 H N -0.298 118.845 119.070 0.121 0.000 2.421 1162 H HA -0.191 4.376 4.556 0.020 0.000 0.298 1162 H C 1.788 177.200 175.328 0.140 0.000 1.087 1162 H CA 1.384 57.536 56.048 0.174 0.000 1.330 1162 H CB 0.111 30.035 29.762 0.270 0.000 1.388 1162 H HN 0.138 nan 8.280 nan 0.000 0.526 1163 Y N 2.176 122.274 120.300 -0.337 0.000 2.097 1163 Y HA -0.247 4.314 4.550 0.020 0.000 0.282 1163 Y C 2.713 178.336 175.900 -0.462 0.000 1.152 1163 Y CA 2.144 59.707 58.100 -0.895 0.000 1.136 1163 Y CB -0.533 37.276 38.460 -1.086 0.000 0.975 1163 Y HN 0.083 nan 8.280 nan 0.000 0.498 1164 K N -0.341 119.852 120.400 -0.345 0.000 2.063 1164 K HA -0.307 4.025 4.320 0.020 0.000 0.208 1164 K C 2.239 178.714 176.600 -0.209 0.000 1.048 1164 K CA 1.820 57.916 56.287 -0.318 0.000 0.928 1164 K CB -0.227 32.174 32.500 -0.165 0.000 0.713 1164 K HN 0.297 nan 8.250 nan 0.000 0.442 1165 Q N 1.043 120.775 119.800 -0.113 0.000 2.061 1165 Q HA -0.146 4.206 4.340 0.020 0.000 0.204 1165 Q C 2.009 177.964 176.000 -0.075 0.000 0.984 1165 Q CA 1.703 57.484 55.803 -0.036 0.000 0.846 1165 Q CB -0.096 28.705 28.738 0.106 0.000 0.902 1165 Q HN 0.217 nan 8.270 nan 0.000 0.421 1166 R N -0.303 120.089 120.500 -0.180 0.000 2.081 1166 R HA -0.078 4.274 4.340 0.020 0.000 0.235 1166 R C 2.393 178.646 176.300 -0.078 0.000 1.131 1166 R CA 1.293 57.315 56.100 -0.130 0.000 0.960 1166 R CB -0.725 29.471 30.300 -0.173 0.000 0.856 1166 R HN 0.370 nan 8.270 nan 0.000 0.436 1167 L N 0.305 121.406 121.223 -0.204 0.000 2.027 1167 L HA -0.194 4.158 4.340 0.020 0.000 0.206 1167 L C 2.495 179.365 176.870 -0.000 0.000 1.074 1167 L CA 0.747 55.495 54.840 -0.155 0.000 0.745 1167 L CB -0.612 41.233 42.059 -0.357 0.000 0.898 1167 L HN 0.112 nan 8.230 nan 0.000 0.433 1168 L N 0.253 121.445 121.223 -0.051 0.000 2.012 1168 L HA -0.230 4.121 4.340 0.020 0.000 0.210 1168 L C 2.431 179.314 176.870 0.022 0.000 1.073 1168 L CA 1.803 56.636 54.840 -0.011 0.000 0.748 1168 L CB -0.620 41.417 42.059 -0.035 0.000 0.891 1168 L HN 0.215 nan 8.230 nan 0.000 0.431 1169 E N -1.525 118.691 120.200 0.026 0.000 2.065 1169 E HA -0.338 4.024 4.350 0.020 0.000 0.201 1169 E C 1.879 178.519 176.600 0.067 0.000 1.016 1169 E CA 1.994 58.418 56.400 0.039 0.000 0.818 1169 E CB -0.538 29.196 29.700 0.056 0.000 0.749 1169 E HN 0.674 nan 8.360 nan 0.000 0.453 1170 W N 2.078 123.360 121.300 -0.029 0.000 2.321 1170 W HA -0.273 4.399 4.660 0.020 0.000 0.306 1170 W C 2.369 178.931 176.519 0.072 0.000 1.217 1170 W CA 2.464 59.815 57.345 0.009 0.000 1.257 1170 W CB -0.073 29.332 29.460 -0.091 0.000 1.145 1170 W HN 0.124 nan 8.180 nan 0.000 0.509 1171 Q N -0.705 119.151 119.800 0.093 0.000 2.212 1171 Q HA -0.109 4.243 4.340 0.020 0.000 0.199 1171 Q C 1.669 177.562 176.000 -0.178 0.000 0.950 1171 Q CA 1.487 57.238 55.803 -0.086 0.000 0.863 1171 Q CB -0.930 27.913 28.738 0.176 0.000 0.944 1171 Q HN 0.385 nan 8.270 nan 0.000 0.465 1172 E N 0.724 120.856 120.200 -0.114 0.000 2.472 1172 E HA -0.069 4.293 4.350 0.020 0.000 0.200 1172 E C 1.204 177.685 176.600 -0.198 0.000 1.046 1172 E CA 0.732 57.058 56.400 -0.123 0.000 0.871 1172 E CB 0.121 29.777 29.700 -0.073 0.000 0.806 1172 E HN 0.543 nan 8.360 nan 0.000 0.533 1173 A N -0.179 122.457 122.820 -0.307 0.000 2.390 1173 A HA 0.175 4.506 4.320 0.020 0.000 0.232 1173 A C 0.081 177.168 177.584 -0.828 0.000 1.233 1173 A CA 0.020 51.771 52.037 -0.476 0.000 0.907 1173 A CB 0.192 18.924 19.000 -0.447 0.000 0.967 1173 A HN 0.108 nan 8.150 nan 0.000 0.512 1174 H N 0.000 118.692 119.070 -0.630 0.000 2.539 1174 H HA 0.000 4.568 4.556 0.020 0.000 0.296 1174 H CA 0.000 55.641 56.048 -0.678 0.000 1.023 1174 H CB 0.000 28.939 29.762 -1.372 0.000 1.292 1174 H HN 0.000 nan 8.280 nan 0.000 0.496