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 3a4x_1_A DATA FIRST_RESID 407 DATA SEQUENCE GPNANPIPEH FFAPYIDMSL SVHKPLVEYA KLTGTKYFTL AFILYSSVYN DATA SEQUENCE GPAWAGSIPL EKFVDEVREL REIGGEVIIA FGGAVGPYLC QQASTPEQLA DATA SEQUENCE EWYIKVIDTY NATYLDFAIE AGIDADKLAD ALLIVQRERP WVKFSFTLPS DATA SEQUENCE DPGIGLAGGY GIIETMAKKG VRVDRVNPMT MDYYWTPSNA ENAIKVAENV DATA SEQUENCE FRQLKQIYPE KSDEEIWKMI GLTPMIGVND DKSVFTLEDA QQLVDWAIQH DATA SEQUENCE KIGSLAFWSV DRDHPGPTGE VSPLHRGTND PDWAFSHVFV KFMEAFGYTF 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 407 G HA2 0.000 nan 3.960 nan 0.000 0.244 407 G HA3 0.000 3.907 3.960 -0.088 0.000 0.244 407 G C 0.000 174.895 174.900 -0.008 0.000 0.946 407 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 408 P HA -0.032 nan 4.420 nan 0.000 0.214 408 P C 0.784 178.087 177.300 0.005 0.000 1.163 408 P CA 1.277 64.372 63.100 -0.008 0.000 0.889 408 P CB 0.227 31.915 31.700 -0.020 0.000 0.790 409 N N -1.632 117.071 118.700 0.005 0.000 2.299 409 N HA 0.418 5.106 4.740 -0.088 0.000 0.246 409 N C -0.461 175.075 175.510 0.044 0.000 1.254 409 N CA 0.081 53.146 53.050 0.026 0.000 0.879 409 N CB 1.587 40.089 38.487 0.025 0.000 1.214 409 N HN 0.060 nan 8.380 nan 0.000 0.510 410 A N 0.488 123.328 122.820 0.034 0.000 2.566 410 A HA 0.584 4.851 4.320 -0.088 0.000 0.297 410 A C -1.218 176.392 177.584 0.043 0.000 1.059 410 A CA -0.725 51.343 52.037 0.052 0.000 0.691 410 A CB 1.585 20.619 19.000 0.057 0.000 1.282 410 A HN -0.016 nan 8.150 nan 0.000 0.401 411 N N 1.686 120.423 118.700 0.060 0.000 2.404 411 N HA 0.686 5.373 4.740 -0.088 0.000 0.297 411 N C -2.843 172.703 175.510 0.059 0.000 1.163 411 N CA -1.272 51.818 53.050 0.066 0.000 0.864 411 N CB 1.697 40.241 38.487 0.095 0.000 1.247 411 N HN 0.516 nan 8.380 nan 0.000 0.510 412 P HA 0.279 nan 4.420 nan 0.000 0.271 412 P C -0.419 176.862 177.300 -0.031 0.000 1.216 412 P CA 0.046 63.155 63.100 0.015 0.000 0.776 412 P CB 0.924 32.639 31.700 0.025 0.000 0.881 413 I N 4.689 125.166 120.570 -0.154 0.000 2.392 413 I HA 0.265 4.383 4.170 -0.088 0.000 0.295 413 I C -1.663 174.282 176.117 -0.287 0.000 0.985 413 I CA -2.467 58.566 61.300 -0.445 0.000 1.221 413 I CB 1.325 38.987 38.000 -0.563 0.000 1.366 413 I HN 0.248 nan 8.210 nan 0.000 0.467 414 P HA 0.024 nan 4.420 nan 0.000 0.270 414 P C 0.358 177.675 177.300 0.028 0.000 1.223 414 P CA -0.143 62.928 63.100 -0.048 0.000 0.785 414 P CB 0.841 32.567 31.700 0.044 0.000 0.923 415 E N 0.576 120.765 120.200 -0.018 0.000 2.118 415 E HA -0.194 4.104 4.350 -0.088 0.000 0.195 415 E C 0.131 176.545 176.600 -0.310 0.000 0.992 415 E CA 1.574 57.880 56.400 -0.158 0.000 0.804 415 E CB -0.177 29.368 29.700 -0.258 0.000 0.741 415 E HN 0.438 nan 8.360 nan 0.000 0.458 416 H N -0.389 118.642 119.070 -0.065 0.000 2.685 416 H HA 0.257 4.759 4.556 -0.088 0.000 0.307 416 H C -0.815 174.575 175.328 0.102 0.000 1.017 416 H CA -0.547 55.422 56.048 -0.133 0.000 1.237 416 H CB 0.129 29.446 29.762 -0.742 0.000 1.409 416 H HN 0.064 nan 8.280 nan 0.000 0.488 417 F N 1.539 121.674 119.950 0.309 0.000 2.579 417 F HA 0.609 5.088 4.527 -0.081 0.000 0.324 417 F C -1.562 174.474 175.800 0.393 0.000 1.058 417 F CA -1.653 56.446 58.000 0.164 0.000 0.944 417 F CB 1.490 40.388 39.000 -0.170 0.000 1.245 417 F HN 0.168 nan 8.300 nan 0.000 0.477 418 F N 2.654 122.805 119.950 0.334 0.000 2.496 418 F HA 0.788 5.264 4.527 -0.086 0.000 0.341 418 F C -1.154 174.695 175.800 0.081 0.000 1.134 418 F CA -1.794 56.318 58.000 0.188 0.000 0.968 418 F CB 1.363 40.489 39.000 0.210 0.000 1.205 418 F HN 0.866 nan 8.300 nan 0.000 0.436 419 A N 8.586 131.188 122.820 -0.362 0.000 3.030 419 A HA 0.528 4.796 4.320 -0.088 0.000 0.335 419 A C -2.935 174.205 177.584 -0.741 0.000 1.089 419 A CA -1.431 50.273 52.037 -0.555 0.000 0.807 419 A CB -0.210 18.648 19.000 -0.236 0.000 1.099 419 A HN 0.460 nan 8.150 nan 0.000 0.474 420 P HA 0.092 nan 4.420 nan 0.000 0.270 420 P C -0.806 176.142 177.300 -0.587 0.000 1.223 420 P CA 0.236 62.807 63.100 -0.882 0.000 0.785 420 P CB 0.522 31.444 31.700 -1.297 0.000 0.923 421 Y N 0.678 120.736 120.300 -0.404 0.000 2.359 421 Y HA 0.246 4.742 4.550 -0.090 0.000 0.330 421 Y C 1.041 176.556 175.900 -0.643 0.000 1.143 421 Y CA 0.375 58.212 58.100 -0.438 0.000 1.318 421 Y CB 0.211 38.466 38.460 -0.341 0.000 1.234 421 Y HN 0.117 nan 8.280 nan 0.000 0.522 422 I N 3.328 123.589 120.570 -0.514 0.000 2.389 422 I HA 0.125 4.242 4.170 -0.088 0.000 0.288 422 I C -0.535 175.250 176.117 -0.554 0.000 0.999 422 I CA -0.894 60.032 61.300 -0.623 0.000 1.129 422 I CB 1.336 38.902 38.000 -0.722 0.000 1.288 422 I HN 0.519 nan 8.210 nan 0.000 0.444 423 D N 7.601 127.694 120.400 -0.511 0.000 2.359 423 D HA 0.081 4.668 4.640 -0.088 0.000 0.250 423 D C 0.938 177.057 176.300 -0.302 0.000 1.264 423 D CA -0.104 53.723 54.000 -0.288 0.000 0.911 423 D CB 0.888 41.635 40.800 -0.090 0.000 1.056 423 D HN 0.352 nan 8.370 nan 0.000 0.499 424 M N 2.164 121.494 119.600 -0.450 0.000 2.549 424 M HA -0.111 4.316 4.480 -0.088 0.000 0.260 424 M C 1.877 177.904 176.300 -0.454 0.000 1.076 424 M CA 0.529 55.326 55.300 -0.839 0.000 1.090 424 M CB -0.992 30.748 32.600 -1.434 0.000 1.418 424 M HN 0.410 nan 8.290 nan 0.000 0.486 425 S N -0.280 115.346 115.700 -0.123 0.000 2.527 425 S HA 0.124 4.541 4.470 -0.088 0.000 0.222 425 S C 0.829 175.458 174.600 0.048 0.000 0.985 425 S CA -0.261 57.962 58.200 0.040 0.000 0.921 425 S CB -0.500 62.777 63.200 0.128 0.000 0.772 425 S HN 0.408 nan 8.310 nan 0.000 0.529 426 L N 2.967 124.204 121.223 0.023 0.000 2.456 426 L HA 0.191 4.479 4.340 -0.088 0.000 0.272 426 L C 1.832 178.760 176.870 0.097 0.000 1.189 426 L CA -0.126 54.754 54.840 0.066 0.000 0.846 426 L CB 0.616 42.713 42.059 0.063 0.000 1.111 426 L HN 0.364 nan 8.230 nan 0.000 0.475 427 S N 1.298 117.049 115.700 0.085 0.000 2.447 427 S HA -0.120 4.297 4.470 -0.088 0.000 0.233 427 S C 1.474 176.130 174.600 0.092 0.000 1.006 427 S CA 0.783 59.035 58.200 0.086 0.000 0.957 427 S CB -0.450 62.787 63.200 0.061 0.000 0.773 427 S HN 0.643 nan 8.310 nan 0.000 0.507 428 V N -0.910 119.059 119.914 0.092 0.000 3.305 428 V HA 0.143 4.211 4.120 -0.088 0.000 0.269 428 V C 0.990 177.149 176.094 0.107 0.000 1.157 428 V CA 0.475 62.823 62.300 0.081 0.000 1.157 428 V CB -2.054 29.812 31.823 0.071 0.000 0.772 428 V HN 0.575 nan 8.190 nan 0.000 0.498 429 H N 2.833 121.937 119.070 0.055 0.000 3.192 429 H HA 0.161 4.664 4.556 -0.088 0.000 0.295 429 H C 0.470 175.792 175.328 -0.010 0.000 0.943 429 H CA 0.683 56.772 56.048 0.069 0.000 1.416 429 H CB 0.105 29.877 29.762 0.017 0.000 1.434 429 H HN 0.571 nan 8.280 nan 0.000 0.565 430 K N 6.170 126.171 120.400 -0.664 0.000 2.090 430 K HA 0.290 4.558 4.320 -0.088 0.000 0.249 430 K C -2.429 173.625 176.600 -0.911 0.000 0.995 430 K CA -1.904 53.889 56.287 -0.824 0.000 0.914 430 K CB 0.541 32.340 32.500 -1.170 0.000 1.057 430 K HN 0.494 nan 8.250 nan 0.000 0.462 431 P HA -0.034 nan 4.420 nan 0.000 0.266 431 P C 0.502 177.607 177.300 -0.325 0.000 1.195 431 P CA 0.220 63.144 63.100 -0.293 0.000 0.768 431 P CB 0.405 32.005 31.700 -0.167 0.000 0.838 432 L N 2.906 124.046 121.223 -0.137 0.000 2.081 432 L HA -0.203 4.085 4.340 -0.088 0.000 0.212 432 L C 2.286 179.137 176.870 -0.032 0.000 1.080 432 L CA 1.567 56.349 54.840 -0.095 0.000 0.754 432 L CB -1.053 40.986 42.059 -0.035 0.000 0.893 432 L HN 0.303 nan 8.230 nan 0.000 0.433 433 V N -2.558 117.339 119.914 -0.028 0.000 2.490 433 V HA -0.264 3.803 4.120 -0.088 0.000 0.250 433 V C 2.221 178.300 176.094 -0.024 0.000 1.061 433 V CA 2.013 64.317 62.300 0.006 0.000 1.064 433 V CB -0.726 31.103 31.823 0.011 0.000 0.670 433 V HN 0.532 nan 8.190 nan 0.000 0.461 434 E N -0.381 119.732 120.200 -0.145 0.000 2.072 434 E HA -0.181 4.117 4.350 -0.088 0.000 0.190 434 E C 2.095 178.544 176.600 -0.251 0.000 0.982 434 E CA 1.386 57.658 56.400 -0.213 0.000 0.803 434 E CB -0.370 29.136 29.700 -0.324 0.000 0.755 434 E HN 0.762 nan 8.360 nan 0.000 0.453 435 Y N 0.305 120.446 120.300 -0.265 0.000 2.207 435 Y HA -0.229 4.269 4.550 -0.086 0.000 0.287 435 Y C 2.422 178.275 175.900 -0.079 0.000 1.156 435 Y CA 0.753 58.642 58.100 -0.352 0.000 1.182 435 Y CB -0.219 37.828 38.460 -0.687 0.000 0.979 435 Y HN 0.196 nan 8.280 nan 0.000 0.521 436 A N 0.386 123.356 122.820 0.249 0.000 1.883 436 A HA -0.270 3.997 4.320 -0.088 0.000 0.217 436 A C 2.045 179.764 177.584 0.224 0.000 1.186 436 A CA 2.142 54.279 52.037 0.168 0.000 0.624 436 A CB -0.548 18.429 19.000 -0.038 0.000 0.822 436 A HN 0.299 nan 8.150 nan 0.000 0.444 437 K N -0.257 120.274 120.400 0.218 0.000 2.057 437 K HA -0.004 4.264 4.320 -0.088 0.000 0.207 437 K C 1.797 178.436 176.600 0.066 0.000 1.049 437 K CA 1.348 57.761 56.287 0.210 0.000 0.931 437 K CB -0.415 32.128 32.500 0.072 0.000 0.714 437 K HN 0.526 nan 8.250 nan 0.000 0.440 438 L N -0.043 121.087 121.223 -0.156 0.000 2.095 438 L HA -0.102 4.185 4.340 -0.088 0.000 0.204 438 L C 2.357 178.968 176.870 -0.432 0.000 1.080 438 L CA 1.569 56.110 54.840 -0.499 0.000 0.759 438 L CB -0.741 40.653 42.059 -1.108 0.000 0.914 438 L HN 0.349 nan 8.230 nan 0.000 0.439 439 T N -3.940 110.455 114.554 -0.264 0.000 3.014 439 T HA 0.143 4.440 4.350 -0.088 0.000 0.263 439 T C 1.606 176.537 174.700 0.385 0.000 1.078 439 T CA 0.705 62.844 62.100 0.066 0.000 1.135 439 T CB 0.356 69.315 68.868 0.152 0.000 0.895 439 T HN 0.464 nan 8.240 nan 0.000 0.480 440 G N 0.542 109.544 108.800 0.338 0.000 2.199 440 G HA2 -0.232 3.675 3.960 -0.088 0.000 0.254 440 G HA3 -0.232 3.675 3.960 -0.088 0.000 0.254 440 G C 0.253 175.349 174.900 0.327 0.000 0.982 440 G CA 0.405 45.769 45.100 0.441 0.000 0.632 440 G HN 0.949 nan 8.290 nan 0.000 0.529 441 T N 0.318 114.907 114.554 0.058 0.000 2.824 441 T HA 0.578 4.875 4.350 -0.088 0.000 0.280 441 T C 1.092 175.330 174.700 -0.770 0.000 0.995 441 T CA 0.203 62.115 62.100 -0.313 0.000 1.009 441 T CB 0.912 69.546 68.868 -0.389 0.000 0.955 441 T HN 0.471 nan 8.240 nan 0.000 0.452 442 K N 3.444 123.221 120.400 -1.039 0.000 2.493 442 K HA 0.199 4.466 4.320 -0.088 0.000 0.207 442 K C -0.976 174.804 176.600 -1.367 0.000 1.033 442 K CA -0.432 55.170 56.287 -1.142 0.000 1.161 442 K CB 0.043 31.917 32.500 -1.044 0.000 0.873 442 K HN 0.542 nan 8.250 nan 0.000 0.491 443 Y N 0.419 120.152 120.300 -0.945 0.000 2.376 443 Y HA 0.501 4.998 4.550 -0.089 0.000 0.340 443 Y C -0.560 174.605 175.900 -1.224 0.000 0.965 443 Y CA -1.292 56.322 58.100 -0.811 0.000 1.078 443 Y CB 1.220 39.353 38.460 -0.544 0.000 1.193 443 Y HN -0.131 nan 8.280 nan 0.000 0.452 444 F N -0.050 119.728 119.950 -0.287 0.000 2.599 444 F HA 0.538 5.012 4.527 -0.089 0.000 0.311 444 F C -0.319 175.215 175.800 -0.445 0.000 1.076 444 F CA -1.120 56.620 58.000 -0.434 0.000 0.937 444 F CB 2.398 41.143 39.000 -0.425 0.000 1.282 444 F HN 0.208 nan 8.300 nan 0.000 0.460 445 T N 3.759 118.083 114.554 -0.383 0.000 2.743 445 T HA 0.498 4.795 4.350 -0.088 0.000 0.292 445 T C -0.361 174.096 174.700 -0.404 0.000 0.972 445 T CA -0.528 61.269 62.100 -0.504 0.000 0.967 445 T CB 0.315 68.598 68.868 -0.976 0.000 0.926 445 T HN 0.275 nan 8.240 nan 0.000 0.459 446 L N 3.190 124.236 121.223 -0.294 0.000 2.265 446 L HA 0.687 4.975 4.340 -0.088 0.000 0.288 446 L C 0.433 177.220 176.870 -0.138 0.000 1.058 446 L CA -0.751 53.906 54.840 -0.305 0.000 0.809 446 L CB 0.591 42.449 42.059 -0.336 0.000 1.179 446 L HN 0.640 nan 8.230 nan 0.000 0.429 447 A N 4.142 126.805 122.820 -0.261 0.000 2.374 447 A HA 0.884 5.151 4.320 -0.088 0.000 0.317 447 A C -1.173 176.342 177.584 -0.114 0.000 1.094 447 A CA -0.374 51.390 52.037 -0.455 0.000 0.765 447 A CB 1.091 19.386 19.000 -1.175 0.000 1.268 447 A HN 0.534 nan 8.150 nan 0.000 0.438 448 F N 1.282 121.432 119.950 0.334 0.000 2.563 448 F HA 0.503 4.976 4.527 -0.090 0.000 0.316 448 F C 0.098 175.880 175.800 -0.030 0.000 1.076 448 F CA -0.880 57.205 58.000 0.143 0.000 0.921 448 F CB 1.729 40.788 39.000 0.098 0.000 1.209 448 F HN 0.279 nan 8.300 nan 0.000 0.462 449 I N 3.980 124.430 120.570 -0.201 0.000 2.371 449 I HA 0.342 4.460 4.170 -0.088 0.000 0.290 449 I C -0.147 175.965 176.117 -0.009 0.000 1.028 449 I CA -0.061 60.995 61.300 -0.407 0.000 1.345 449 I CB 0.516 38.029 38.000 -0.811 0.000 1.407 449 I HN 0.452 nan 8.210 nan 0.000 0.501 450 L N 5.552 126.785 121.223 0.017 0.000 2.277 450 L HA 0.396 4.683 4.340 -0.088 0.000 0.254 450 L C -0.748 176.151 176.870 0.047 0.000 1.044 450 L CA -1.137 53.780 54.840 0.128 0.000 0.842 450 L CB 1.923 44.076 42.059 0.156 0.000 1.422 450 L HN 0.337 nan 8.230 nan 0.000 0.422 451 Y N 0.906 121.191 120.300 -0.025 0.000 2.465 451 Y HA 0.201 4.698 4.550 -0.088 0.000 0.331 451 Y C 0.270 176.115 175.900 -0.091 0.000 1.102 451 Y CA 0.139 58.140 58.100 -0.166 0.000 1.358 451 Y CB 1.098 39.468 38.460 -0.150 0.000 1.213 451 Y HN 0.411 nan 8.280 nan 0.000 0.525 452 S N 4.038 119.199 115.700 -0.898 0.000 2.429 452 S HA 0.241 4.658 4.470 -0.088 0.000 0.302 452 S C 0.894 174.871 174.600 -1.038 0.000 1.115 452 S CA -0.165 57.649 58.200 -0.643 0.000 1.095 452 S CB 0.534 63.615 63.200 -0.198 0.000 0.987 452 S HN 0.900 nan 8.310 nan 0.000 0.474 453 S N 4.598 119.957 115.700 -0.568 0.000 2.383 453 S HA -0.093 4.324 4.470 -0.088 0.000 0.227 453 S C 1.754 176.243 174.600 -0.185 0.000 1.026 453 S CA 1.231 59.295 58.200 -0.227 0.000 0.981 453 S CB -0.743 62.486 63.200 0.048 0.000 0.818 453 S HN 0.573 nan 8.310 nan 0.000 0.472 454 V N 0.563 120.341 119.914 -0.227 0.000 2.287 454 V HA -0.171 3.897 4.120 -0.088 0.000 0.248 454 V C 1.998 177.850 176.094 -0.403 0.000 1.053 454 V CA 1.834 63.944 62.300 -0.317 0.000 1.027 454 V CB -0.947 30.624 31.823 -0.421 0.000 0.646 454 V HN 0.609 nan 8.190 nan 0.000 0.447 455 Y N -0.817 119.378 120.300 -0.176 0.000 2.457 455 Y HA 0.243 4.740 4.550 -0.088 0.000 0.263 455 Y C 1.349 177.162 175.900 -0.145 0.000 1.164 455 Y CA 0.123 58.137 58.100 -0.144 0.000 1.274 455 Y CB -0.201 38.165 38.460 -0.157 0.000 1.097 455 Y HN 0.382 nan 8.280 nan 0.000 0.523 456 N N 0.943 119.585 118.700 -0.097 0.000 2.707 456 N HA -0.151 4.536 4.740 -0.088 0.000 0.253 456 N C -0.270 175.244 175.510 0.007 0.000 0.998 456 N CA 1.225 54.296 53.050 0.034 0.000 0.751 456 N CB -0.969 37.650 38.487 0.221 0.000 0.920 456 N HN 0.676 nan 8.380 nan 0.000 0.539 457 G N -1.523 106.995 108.800 -0.470 0.000 2.335 457 G HA2 0.338 4.246 3.960 -0.088 0.000 0.291 457 G HA3 0.338 4.246 3.960 -0.088 0.000 0.291 457 G C -3.373 171.127 174.900 -0.667 0.000 1.261 457 G CA -0.462 44.141 45.100 -0.827 0.000 0.871 457 G HN 0.130 nan 8.290 nan 0.000 0.491 458 P HA 0.510 nan 4.420 nan 0.000 0.271 458 P C -0.423 176.686 177.300 -0.319 0.000 1.216 458 P CA 0.391 63.297 63.100 -0.322 0.000 0.776 458 P CB 1.569 33.186 31.700 -0.139 0.000 0.881 459 A N 2.746 125.374 122.820 -0.321 0.000 2.604 459 A HA 0.515 4.783 4.320 -0.088 0.000 0.295 459 A C -1.696 175.722 177.584 -0.278 0.000 1.067 459 A CA -0.796 51.060 52.037 -0.301 0.000 0.683 459 A CB 0.577 19.496 19.000 -0.135 0.000 1.281 459 A HN 0.385 nan 8.150 nan 0.000 0.407 460 W N 0.735 122.043 121.300 0.013 0.000 2.251 460 W HA 0.414 5.020 4.660 -0.089 0.000 0.327 460 W C 1.243 177.810 176.519 0.080 0.000 1.361 460 W CA 1.484 58.864 57.345 0.058 0.000 1.234 460 W CB 0.566 30.101 29.460 0.126 0.000 1.212 460 W HN 1.859 nan 8.180 nan 0.000 0.557 461 A N 3.035 126.045 122.820 0.318 0.000 2.829 461 A HA -0.081 4.186 4.320 -0.088 0.000 0.267 461 A C 1.648 179.330 177.584 0.163 0.000 1.370 461 A CA 1.892 54.079 52.037 0.251 0.000 0.900 461 A CB -1.957 17.189 19.000 0.242 0.000 1.044 461 A HN 2.250 nan 8.150 nan 0.000 0.691 462 G N -2.639 106.226 108.800 0.109 0.000 2.153 462 G HA2 -0.018 3.889 3.960 -0.088 0.000 0.252 462 G HA3 -0.018 3.889 3.960 -0.088 0.000 0.252 462 G C 1.030 175.955 174.900 0.041 0.000 0.994 462 G CA 1.785 46.909 45.100 0.041 0.000 0.698 462 G HN 2.521 nan 8.290 nan 0.000 0.521 463 S N -2.103 113.659 115.700 0.105 0.000 2.483 463 S HA 0.397 4.814 4.470 -0.088 0.000 0.280 463 S C 0.347 175.083 174.600 0.227 0.000 1.059 463 S CA 0.314 58.603 58.200 0.149 0.000 1.359 463 S CB 0.386 63.651 63.200 0.109 0.000 1.171 463 S HN 0.562 nan 8.310 nan 0.000 0.625 464 I N 3.482 124.175 120.570 0.206 0.000 2.359 464 I HA 0.472 4.589 4.170 -0.088 0.000 0.294 464 I C -2.702 173.484 176.117 0.116 0.000 0.987 464 I CA -2.698 58.722 61.300 0.200 0.000 1.225 464 I CB 1.530 39.685 38.000 0.259 0.000 1.366 464 I HN -0.061 nan 8.210 nan 0.000 0.466 465 P HA -0.094 nan 4.420 nan 0.000 0.261 465 P C 0.586 177.870 177.300 -0.026 0.000 1.173 465 P CA -0.045 62.888 63.100 -0.278 0.000 0.760 465 P CB 0.543 32.125 31.700 -0.195 0.000 0.783 466 L N 4.724 125.863 121.223 -0.140 0.000 2.043 466 L HA -0.204 4.083 4.340 -0.088 0.000 0.212 466 L C 1.794 178.884 176.870 0.366 0.000 1.075 466 L CA 1.988 56.852 54.840 0.042 0.000 0.752 466 L CB -1.022 40.984 42.059 -0.088 0.000 0.891 466 L HN 0.435 nan 8.230 nan 0.000 0.432 467 E N -0.202 120.056 120.200 0.097 0.000 2.502 467 E HA -0.231 4.067 4.350 -0.088 0.000 0.194 467 E C 1.799 178.387 176.600 -0.021 0.000 1.062 467 E CA 0.444 56.851 56.400 0.012 0.000 0.867 467 E CB -0.476 29.174 29.700 -0.083 0.000 0.888 467 E HN 0.639 nan 8.360 nan 0.000 0.510 468 K N 0.610 120.957 120.400 -0.088 0.000 2.113 468 K HA -0.131 4.136 4.320 -0.088 0.000 0.208 468 K C 0.712 176.984 176.600 -0.547 0.000 1.047 468 K CA 1.502 57.504 56.287 -0.475 0.000 0.928 468 K CB -0.154 31.805 32.500 -0.901 0.000 0.716 468 K HN 0.163 nan 8.250 nan 0.000 0.446 469 F N -0.430 119.595 119.950 0.125 0.000 2.639 469 F HA 0.095 4.571 4.527 -0.086 0.000 0.300 469 F C 1.395 177.340 175.800 0.242 0.000 1.109 469 F CA -0.623 57.434 58.000 0.095 0.000 1.335 469 F CB 0.511 39.433 39.000 -0.130 0.000 1.014 469 F HN -0.211 nan 8.300 nan 0.000 0.537 470 V N 0.238 120.264 119.914 0.186 0.000 2.287 470 V HA -0.299 3.768 4.120 -0.088 0.000 0.248 470 V C 1.928 178.067 176.094 0.074 0.000 1.053 470 V CA 2.122 64.414 62.300 -0.013 0.000 1.027 470 V CB -0.288 31.390 31.823 -0.241 0.000 0.646 470 V HN 0.271 nan 8.190 nan 0.000 0.447 471 D N -0.384 120.049 120.400 0.055 0.000 2.144 471 D HA -0.147 4.440 4.640 -0.088 0.000 0.199 471 D C 2.240 178.593 176.300 0.088 0.000 0.984 471 D CA 1.123 55.155 54.000 0.053 0.000 0.834 471 D CB -0.180 40.636 40.800 0.027 0.000 0.955 471 D HN 0.552 nan 8.370 nan 0.000 0.465 472 E N 0.157 120.441 120.200 0.140 0.000 2.077 472 E HA -0.116 4.182 4.350 -0.088 0.000 0.193 472 E C 2.245 178.922 176.600 0.127 0.000 0.989 472 E CA 0.591 57.074 56.400 0.139 0.000 0.800 472 E CB 0.155 29.980 29.700 0.208 0.000 0.746 472 E HN 0.093 nan 8.360 nan 0.000 0.452 473 V N 1.287 121.310 119.914 0.181 0.000 2.307 473 V HA -0.250 3.817 4.120 -0.088 0.000 0.245 473 V C 2.470 178.638 176.094 0.123 0.000 1.045 473 V CA 1.818 64.223 62.300 0.176 0.000 1.024 473 V CB -0.529 31.476 31.823 0.303 0.000 0.651 473 V HN 0.234 nan 8.190 nan 0.000 0.449 474 R N 0.077 120.639 120.500 0.104 0.000 2.096 474 R HA -0.176 4.111 4.340 -0.088 0.000 0.235 474 R C 2.202 178.534 176.300 0.055 0.000 1.127 474 R CA 1.648 57.789 56.100 0.068 0.000 0.968 474 R CB -0.157 30.170 30.300 0.046 0.000 0.861 474 R HN 0.558 nan 8.270 nan 0.000 0.440 475 E N 0.690 120.922 120.200 0.053 0.000 2.106 475 E HA -0.191 4.106 4.350 -0.088 0.000 0.192 475 E C 2.010 178.633 176.600 0.039 0.000 0.984 475 E CA 0.740 57.164 56.400 0.040 0.000 0.806 475 E CB -0.200 29.519 29.700 0.033 0.000 0.750 475 E HN 0.250 nan 8.360 nan 0.000 0.458 476 L N 1.461 122.712 121.223 0.047 0.000 2.046 476 L HA -0.138 4.150 4.340 -0.088 0.000 0.208 476 L C 2.237 179.119 176.870 0.021 0.000 1.077 476 L CA 1.630 56.491 54.840 0.035 0.000 0.747 476 L CB -0.203 41.889 42.059 0.055 0.000 0.896 476 L HN -0.096 nan 8.230 nan 0.000 0.432 477 R N -0.450 120.074 120.500 0.040 0.000 2.152 477 R HA -0.125 4.162 4.340 -0.088 0.000 0.232 477 R C 1.998 178.318 176.300 0.034 0.000 1.117 477 R CA 1.316 57.440 56.100 0.040 0.000 0.981 477 R CB -0.235 30.097 30.300 0.054 0.000 0.870 477 R HN 0.544 nan 8.270 nan 0.000 0.451 478 E N 0.631 120.851 120.200 0.033 0.000 2.268 478 E HA -0.147 4.150 4.350 -0.088 0.000 0.195 478 E C 1.485 178.108 176.600 0.038 0.000 0.995 478 E CA 0.952 57.371 56.400 0.032 0.000 0.836 478 E CB 0.020 29.737 29.700 0.029 0.000 0.763 478 E HN 0.520 nan 8.360 nan 0.000 0.491 479 I N -4.156 116.439 120.570 0.040 0.000 3.904 479 I HA 0.423 4.541 4.170 -0.088 0.000 0.333 479 I C 1.051 177.193 176.117 0.041 0.000 1.361 479 I CA 0.208 61.548 61.300 0.065 0.000 1.116 479 I CB 0.496 38.569 38.000 0.121 0.000 1.028 479 I HN 0.044 nan 8.210 nan 0.000 0.398 480 G N 0.931 109.745 108.800 0.024 0.000 2.157 480 G HA2 -0.212 3.695 3.960 -0.088 0.000 0.248 480 G HA3 -0.212 3.695 3.960 -0.088 0.000 0.248 480 G C 0.578 175.476 174.900 -0.003 0.000 0.979 480 G CA -0.200 44.919 45.100 0.032 0.000 0.650 480 G HN 0.847 nan 8.290 nan 0.000 0.529 481 G N -0.874 107.871 108.800 -0.092 0.000 2.616 481 G HA2 0.618 4.526 3.960 -0.088 0.000 0.268 481 G HA3 0.618 4.526 3.960 -0.088 0.000 0.268 481 G C -0.235 174.661 174.900 -0.008 0.000 1.213 481 G CA 0.786 45.760 45.100 -0.210 0.000 0.926 481 G HN 0.706 nan 8.290 nan 0.000 0.523 482 E N -2.184 118.039 120.200 0.038 0.000 2.416 482 E HA 0.497 4.794 4.350 -0.088 0.000 0.280 482 E C -0.839 175.795 176.600 0.057 0.000 1.055 482 E CA -0.521 55.943 56.400 0.107 0.000 0.825 482 E CB 1.814 31.605 29.700 0.150 0.000 1.312 482 E HN 0.905 nan 8.360 nan 0.000 0.452 483 V N -0.415 119.511 119.914 0.021 0.000 3.074 483 V HA 0.750 4.817 4.120 -0.088 0.000 0.314 483 V C -0.434 175.604 176.094 -0.092 0.000 1.117 483 V CA -0.798 61.475 62.300 -0.045 0.000 1.014 483 V CB 1.752 33.559 31.823 -0.026 0.000 1.057 483 V HN 0.667 nan 8.190 nan 0.000 0.438 484 I N 3.051 123.512 120.570 -0.182 0.000 2.433 484 I HA 0.479 4.596 4.170 -0.088 0.000 0.292 484 I C -0.846 175.161 176.117 -0.182 0.000 1.001 484 I CA -0.702 60.478 61.300 -0.199 0.000 1.119 484 I CB 1.948 39.713 38.000 -0.392 0.000 1.289 484 I HN 0.429 nan 8.210 nan 0.000 0.438 485 I N 5.121 125.607 120.570 -0.140 0.000 2.315 485 I HA 0.436 4.554 4.170 -0.088 0.000 0.291 485 I C 0.529 176.462 176.117 -0.308 0.000 1.006 485 I CA -0.281 60.886 61.300 -0.222 0.000 1.265 485 I CB 1.198 39.041 38.000 -0.263 0.000 1.387 485 I HN 0.558 nan 8.210 nan 0.000 0.475 486 A N 7.103 129.759 122.820 -0.274 0.000 2.312 486 A HA 0.800 5.067 4.320 -0.088 0.000 0.326 486 A C -0.972 176.465 177.584 -0.244 0.000 1.172 486 A CA -0.334 51.633 52.037 -0.117 0.000 0.821 486 A CB 0.533 19.645 19.000 0.188 0.000 1.166 486 A HN 0.470 nan 8.150 nan 0.000 0.493 487 F N 1.210 121.165 119.950 0.008 0.000 2.480 487 F HA 0.679 5.153 4.527 -0.089 0.000 0.329 487 F C 1.084 176.838 175.800 -0.077 0.000 1.091 487 F CA 0.841 58.854 58.000 0.022 0.000 0.972 487 F CB 2.098 41.111 39.000 0.022 0.000 1.150 487 F HN 1.186 nan 8.300 nan 0.000 0.467 488 G N 1.026 109.747 108.800 -0.131 0.000 2.709 488 G HA2 0.411 4.318 3.960 -0.088 0.000 0.228 488 G HA3 0.411 4.318 3.960 -0.088 0.000 0.228 488 G C 0.034 174.373 174.900 -0.935 0.000 1.215 488 G CA -0.152 44.441 45.100 -0.846 0.000 1.003 488 G HN 1.997 nan 8.290 nan 0.000 0.584 489 G N -1.875 106.338 108.800 -0.978 0.000 2.549 489 G HA2 0.416 4.323 3.960 -0.088 0.000 0.404 489 G HA3 0.416 4.323 3.960 -0.088 0.000 0.404 489 G C 1.112 175.752 174.900 -0.433 0.000 1.292 489 G CA 1.482 45.811 45.100 -1.286 0.000 0.935 489 G HN 2.378 nan 8.290 nan 0.000 0.512 490 A N -1.194 121.385 122.820 -0.401 0.000 2.015 490 A HA 0.457 4.725 4.320 -0.088 0.000 0.219 490 A C 1.216 178.745 177.584 -0.091 0.000 1.163 490 A CA 2.394 54.319 52.037 -0.188 0.000 0.646 490 A CB -0.169 18.709 19.000 -0.202 0.000 0.806 490 A HN 1.777 nan 8.150 nan 0.000 0.448 491 V N -0.672 119.202 119.914 -0.067 0.000 2.540 491 V HA 0.601 4.668 4.120 -0.088 0.000 0.302 491 V C 0.889 177.012 176.094 0.049 0.000 1.035 491 V CA -0.564 61.727 62.300 -0.015 0.000 0.873 491 V CB 1.055 32.883 31.823 0.009 0.000 0.992 491 V HN 0.383 nan 8.190 nan 0.000 0.428 492 G N 4.434 113.213 108.800 -0.035 0.000 2.516 492 G HA2 0.551 4.458 3.960 -0.088 0.000 0.276 492 G HA3 0.551 4.458 3.960 -0.088 0.000 0.276 492 G C -2.467 172.473 174.900 0.068 0.000 1.390 492 G CA -0.900 44.185 45.100 -0.025 0.000 1.050 492 G HN 0.608 nan 8.290 nan 0.000 0.519 493 P HA 0.263 nan 4.420 nan 0.000 0.292 493 P C -1.023 176.437 177.300 0.267 0.000 1.287 493 P CA -0.290 62.864 63.100 0.091 0.000 0.800 493 P CB 0.744 32.519 31.700 0.124 0.000 0.945 494 Y N 1.327 121.682 120.300 0.091 0.000 2.326 494 Y HA 0.056 4.553 4.550 -0.089 0.000 0.333 494 Y C 2.310 178.305 175.900 0.158 0.000 1.240 494 Y CA -1.124 57.057 58.100 0.135 0.000 1.365 494 Y CB 0.821 39.356 38.460 0.126 0.000 1.289 494 Y HN 0.204 nan 8.280 nan 0.000 0.548 495 L N 1.612 123.058 121.223 0.373 0.000 2.043 495 L HA -0.318 3.970 4.340 -0.088 0.000 0.212 495 L C 2.391 179.427 176.870 0.277 0.000 1.075 495 L CA 1.511 56.535 54.840 0.306 0.000 0.752 495 L CB -0.650 41.581 42.059 0.287 0.000 0.891 495 L HN 0.860 nan 8.230 nan 0.000 0.432 496 C N -1.765 117.686 119.300 0.252 0.000 2.456 496 C HA -0.037 4.370 4.460 -0.088 0.000 0.279 496 C C 2.376 177.443 174.990 0.128 0.000 1.427 496 C CA -0.131 58.980 59.018 0.155 0.000 1.778 496 C CB -0.965 26.881 27.740 0.177 0.000 1.842 496 C HN 0.524 nan 8.230 nan 0.000 0.531 497 Q N 0.415 120.309 119.800 0.156 0.000 2.123 497 Q HA -0.116 4.171 4.340 -0.088 0.000 0.196 497 Q C 2.325 178.327 176.000 0.002 0.000 0.958 497 Q CA 1.470 57.304 55.803 0.051 0.000 0.841 497 Q CB -0.255 28.481 28.738 -0.004 0.000 0.915 497 Q HN 0.690 nan 8.270 nan 0.000 0.455 498 Q N 1.116 120.915 119.800 -0.001 0.000 2.187 498 Q HA 0.062 4.350 4.340 -0.088 0.000 0.199 498 Q C -0.047 175.940 176.000 -0.023 0.000 0.957 498 Q CA 0.675 56.395 55.803 -0.137 0.000 0.857 498 Q CB -0.078 28.327 28.738 -0.556 0.000 0.929 498 Q HN 0.279 nan 8.270 nan 0.000 0.453 499 A N 0.425 123.315 122.820 0.116 0.000 2.520 499 A HA 0.198 4.465 4.320 -0.088 0.000 0.245 499 A C 1.173 178.686 177.584 -0.118 0.000 1.072 499 A CA 0.518 52.516 52.037 -0.065 0.000 0.761 499 A CB 0.092 18.983 19.000 -0.181 0.000 1.004 499 A HN 0.547 nan 8.150 nan 0.000 0.499 500 S N 1.542 117.148 115.700 -0.156 0.000 2.414 500 S HA 0.047 4.465 4.470 -0.088 0.000 0.227 500 S C 0.896 175.421 174.600 -0.126 0.000 1.022 500 S CA 1.004 59.133 58.200 -0.118 0.000 0.958 500 S CB -0.550 62.589 63.200 -0.102 0.000 0.797 500 S HN 1.376 nan 8.310 nan 0.000 0.493 501 T N -2.480 111.970 114.554 -0.174 0.000 2.906 501 T HA 0.580 4.877 4.350 -0.088 0.000 0.295 501 T C -2.845 171.745 174.700 -0.183 0.000 1.075 501 T CA -1.914 60.093 62.100 -0.155 0.000 1.005 501 T CB 1.725 70.504 68.868 -0.149 0.000 1.136 501 T HN -0.217 nan 8.240 nan 0.000 0.498 502 P HA 0.002 nan 4.420 nan 0.000 0.218 502 P C 1.043 178.241 177.300 -0.170 0.000 1.149 502 P CA 0.943 63.958 63.100 -0.142 0.000 0.817 502 P CB 0.128 31.771 31.700 -0.095 0.000 0.785 503 E N -0.460 119.641 120.200 -0.166 0.000 2.072 503 E HA -0.214 4.083 4.350 -0.088 0.000 0.191 503 E C 2.153 178.595 176.600 -0.263 0.000 0.985 503 E CA 1.103 57.401 56.400 -0.169 0.000 0.801 503 E CB -0.812 28.808 29.700 -0.133 0.000 0.750 503 E HN 0.161 nan 8.360 nan 0.000 0.452 504 Q N 0.325 119.908 119.800 -0.363 0.000 2.084 504 Q HA -0.125 4.162 4.340 -0.088 0.000 0.202 504 Q C 1.990 177.501 176.000 -0.814 0.000 0.978 504 Q CA 1.055 56.479 55.803 -0.631 0.000 0.844 504 Q CB -0.373 27.938 28.738 -0.712 0.000 0.898 504 Q HN 0.314 nan 8.270 nan 0.000 0.426 505 L N 0.170 121.049 121.223 -0.573 0.000 2.017 505 L HA -0.025 4.262 4.340 -0.088 0.000 0.208 505 L C 2.113 178.684 176.870 -0.498 0.000 1.073 505 L CA 2.354 56.889 54.840 -0.509 0.000 0.745 505 L CB -1.283 40.543 42.059 -0.389 0.000 0.894 505 L HN 0.260 nan 8.230 nan 0.000 0.432 506 A N -0.884 121.760 122.820 -0.293 0.000 1.933 506 A HA -0.272 3.995 4.320 -0.088 0.000 0.218 506 A C 2.315 179.870 177.584 -0.048 0.000 1.175 506 A CA 1.741 53.717 52.037 -0.102 0.000 0.628 506 A CB -0.762 18.209 19.000 -0.047 0.000 0.814 506 A HN 0.644 nan 8.150 nan 0.000 0.444 507 E N -1.162 118.956 120.200 -0.136 0.000 2.085 507 E HA -0.242 4.056 4.350 -0.088 0.000 0.194 507 E C 1.784 178.445 176.600 0.101 0.000 0.994 507 E CA 1.516 57.879 56.400 -0.061 0.000 0.801 507 E CB -0.234 29.362 29.700 -0.173 0.000 0.743 507 E HN 0.760 nan 8.360 nan 0.000 0.453 508 W N 0.184 121.453 121.300 -0.051 0.000 2.355 508 W HA -0.144 4.463 4.660 -0.088 0.000 0.309 508 W C 2.158 178.745 176.519 0.112 0.000 1.206 508 W CA 0.802 58.144 57.345 -0.006 0.000 1.284 508 W CB -1.388 28.025 29.460 -0.078 0.000 1.145 508 W HN 0.277 nan 8.180 nan 0.000 0.502 509 Y N -0.082 120.375 120.300 0.262 0.000 2.165 509 Y HA -0.250 4.248 4.550 -0.087 0.000 0.286 509 Y C 2.490 178.509 175.900 0.198 0.000 1.155 509 Y CA 0.967 59.160 58.100 0.155 0.000 1.164 509 Y CB -0.759 37.682 38.460 -0.031 0.000 0.978 509 Y HN -0.205 nan 8.280 nan 0.000 0.513 510 I N 0.220 120.976 120.570 0.310 0.000 2.315 510 I HA -0.295 3.823 4.170 -0.088 0.000 0.248 510 I C 2.491 178.742 176.117 0.224 0.000 1.117 510 I CA 1.279 62.710 61.300 0.219 0.000 1.404 510 I CB -0.298 37.786 38.000 0.141 0.000 1.071 510 I HN 0.145 nan 8.210 nan 0.000 0.419 511 K N 0.930 121.475 120.400 0.242 0.000 2.063 511 K HA -0.173 4.095 4.320 -0.088 0.000 0.208 511 K C 2.067 178.808 176.600 0.234 0.000 1.048 511 K CA 1.507 57.925 56.287 0.219 0.000 0.928 511 K CB 0.038 32.677 32.500 0.231 0.000 0.713 511 K HN 0.118 nan 8.250 nan 0.000 0.442 512 V N 1.587 121.680 119.914 0.299 0.000 2.307 512 V HA -0.255 3.812 4.120 -0.088 0.000 0.245 512 V C 2.294 178.594 176.094 0.343 0.000 1.045 512 V CA 1.755 64.245 62.300 0.317 0.000 1.024 512 V CB -0.349 31.691 31.823 0.363 0.000 0.651 512 V HN 0.319 nan 8.190 nan 0.000 0.449 513 I N 0.410 121.169 120.570 0.316 0.000 2.151 513 I HA -0.293 3.824 4.170 -0.088 0.000 0.243 513 I C 2.270 178.551 176.117 0.273 0.000 1.080 513 I CA 1.910 63.376 61.300 0.277 0.000 1.339 513 I CB -0.512 37.613 38.000 0.208 0.000 1.039 513 I HN 0.335 nan 8.210 nan 0.000 0.409 514 D N 0.059 120.599 120.400 0.233 0.000 2.183 514 D HA -0.115 4.472 4.640 -0.088 0.000 0.203 514 D C 2.223 178.611 176.300 0.146 0.000 0.969 514 D CA 1.321 55.439 54.000 0.197 0.000 0.842 514 D CB -0.377 40.523 40.800 0.166 0.000 0.957 514 D HN 0.273 nan 8.370 nan 0.000 0.484 515 T N -0.400 114.236 114.554 0.136 0.000 2.788 515 T HA -0.150 4.147 4.350 -0.088 0.000 0.268 515 T C 1.303 175.900 174.700 -0.170 0.000 1.044 515 T CA 0.955 63.047 62.100 -0.013 0.000 1.139 515 T CB -0.210 68.655 68.868 -0.005 0.000 0.867 515 T HN 0.253 nan 8.240 nan 0.000 0.454 516 Y N 0.805 121.191 120.300 0.144 0.000 2.467 516 Y HA 0.342 4.840 4.550 -0.086 0.000 0.250 516 Y C 1.125 177.110 175.900 0.142 0.000 1.155 516 Y CA -0.803 57.385 58.100 0.147 0.000 1.249 516 Y CB -0.206 38.353 38.460 0.166 0.000 1.146 516 Y HN 0.218 nan 8.280 nan 0.000 0.524 517 N N 0.870 119.714 118.700 0.239 0.000 2.707 517 N HA -0.217 4.470 4.740 -0.088 0.000 0.253 517 N C -0.206 175.476 175.510 0.285 0.000 0.998 517 N CA -0.033 53.163 53.050 0.244 0.000 0.751 517 N CB -0.489 38.095 38.487 0.162 0.000 0.920 517 N HN 0.318 nan 8.380 nan 0.000 0.539 518 A N 0.360 123.365 122.820 0.309 0.000 2.445 518 A HA 0.275 4.542 4.320 -0.088 0.000 0.242 518 A C 1.430 179.172 177.584 0.263 0.000 1.075 518 A CA 0.728 52.922 52.037 0.262 0.000 0.777 518 A CB 0.424 19.564 19.000 0.232 0.000 1.013 518 A HN 0.595 nan 8.150 nan 0.000 0.493 519 T N -1.570 113.113 114.554 0.215 0.000 3.040 519 T HA 0.346 4.644 4.350 -0.088 0.000 0.266 519 T C -0.220 174.535 174.700 0.091 0.000 1.005 519 T CA 0.231 62.445 62.100 0.191 0.000 0.906 519 T CB -0.292 68.679 68.868 0.171 0.000 1.082 519 T HN 0.583 nan 8.240 nan 0.000 0.531 520 Y N 0.505 120.816 120.300 0.019 0.000 2.390 520 Y HA 0.536 5.034 4.550 -0.087 0.000 0.324 520 Y C -1.670 174.213 175.900 -0.028 0.000 1.151 520 Y CA -1.401 56.686 58.100 -0.023 0.000 1.053 520 Y CB 1.459 39.857 38.460 -0.103 0.000 1.277 520 Y HN 0.061 nan 8.280 nan 0.000 0.432 521 L N 4.141 125.547 121.223 0.306 0.000 2.342 521 L HA 0.527 4.815 4.340 -0.088 0.000 0.271 521 L C -1.239 175.490 176.870 -0.234 0.000 1.008 521 L CA -0.847 53.984 54.840 -0.014 0.000 0.818 521 L CB 1.970 43.935 42.059 -0.156 0.000 1.296 521 L HN 0.578 nan 8.230 nan 0.000 0.427 522 D N 1.116 121.273 120.400 -0.406 0.000 2.502 522 D HA 0.422 5.010 4.640 -0.088 0.000 0.249 522 D C -1.389 174.624 176.300 -0.480 0.000 1.092 522 D CA -0.229 53.568 54.000 -0.339 0.000 0.839 522 D CB 1.098 41.849 40.800 -0.082 0.000 1.264 522 D HN 0.124 nan 8.370 nan 0.000 0.511 523 F N 2.473 122.381 119.950 -0.069 0.000 2.308 523 F HA 0.507 4.981 4.527 -0.089 0.000 0.370 523 F C 0.705 176.536 175.800 0.052 0.000 1.100 523 F CA -1.003 56.963 58.000 -0.056 0.000 1.108 523 F CB 1.584 40.427 39.000 -0.261 0.000 1.293 523 F HN 0.402 nan 8.300 nan 0.000 0.478 524 A N 5.442 128.359 122.820 0.161 0.000 2.798 524 A HA 0.500 4.768 4.320 -0.088 0.000 0.316 524 A C -0.230 177.335 177.584 -0.032 0.000 1.506 524 A CA -0.389 51.709 52.037 0.102 0.000 1.162 524 A CB -0.619 18.472 19.000 0.151 0.000 1.138 524 A HN 0.523 nan 8.150 nan 0.000 0.532 525 I N 2.309 122.939 120.570 0.100 0.000 2.307 525 I HA 0.212 4.329 4.170 -0.088 0.000 0.287 525 I C 1.003 177.229 176.117 0.182 0.000 1.054 525 I CA 0.240 61.631 61.300 0.152 0.000 1.218 525 I CB 0.776 38.913 38.000 0.229 0.000 1.398 525 I HN 0.742 nan 8.210 nan 0.000 0.475 526 E N 4.433 124.767 120.200 0.224 0.000 2.244 526 E HA 0.183 4.480 4.350 -0.088 0.000 0.196 526 E C 0.609 177.280 176.600 0.119 0.000 0.939 526 E CA 0.266 56.745 56.400 0.133 0.000 0.884 526 E CB 1.052 30.786 29.700 0.057 0.000 0.850 526 E HN 0.673 nan 8.360 nan 0.000 0.481 527 A N 0.430 123.340 122.820 0.150 0.000 2.257 527 A HA 0.581 4.848 4.320 -0.088 0.000 0.289 527 A C 0.537 178.140 177.584 0.031 0.000 1.095 527 A CA 0.144 52.176 52.037 -0.009 0.000 0.836 527 A CB 0.579 19.428 19.000 -0.252 0.000 1.111 527 A HN 0.157 nan 8.150 nan 0.000 0.497 528 G N -0.420 108.371 108.800 -0.016 0.000 2.340 528 G HA2 0.468 4.375 3.960 -0.088 0.000 0.245 528 G HA3 0.468 4.375 3.960 -0.088 0.000 0.245 528 G C -0.049 174.853 174.900 0.003 0.000 1.294 528 G CA 0.491 45.591 45.100 0.001 0.000 0.896 528 G HN 1.252 nan 8.290 nan 0.000 0.522 529 I N -1.333 119.259 120.570 0.037 0.000 3.264 529 I HA 0.580 4.697 4.170 -0.088 0.000 0.315 529 I C -1.269 174.861 176.117 0.022 0.000 1.154 529 I CA -1.422 59.907 61.300 0.048 0.000 0.962 529 I CB 2.636 40.711 38.000 0.124 0.000 1.265 529 I HN 0.266 nan 8.210 nan 0.000 0.463 530 D N 2.197 122.606 120.400 0.015 0.000 2.441 530 D HA 0.472 5.059 4.640 -0.088 0.000 0.221 530 D C 0.819 177.113 176.300 -0.009 0.000 1.156 530 D CA -0.048 53.948 54.000 -0.006 0.000 0.896 530 D CB 1.675 42.465 40.800 -0.017 0.000 1.028 530 D HN 0.731 nan 8.370 nan 0.000 0.509 531 A N 3.686 126.496 122.820 -0.017 0.000 1.969 531 A HA -0.168 4.099 4.320 -0.088 0.000 0.218 531 A C 1.828 179.382 177.584 -0.049 0.000 1.169 531 A CA 1.443 53.461 52.037 -0.032 0.000 0.635 531 A CB -0.270 18.701 19.000 -0.048 0.000 0.810 531 A HN 0.605 nan 8.150 nan 0.000 0.445 532 D N -0.448 119.923 120.400 -0.047 0.000 2.117 532 D HA -0.198 4.390 4.640 -0.088 0.000 0.197 532 D C 1.967 178.238 176.300 -0.049 0.000 0.987 532 D CA 1.733 55.703 54.000 -0.050 0.000 0.829 532 D CB -0.076 40.696 40.800 -0.046 0.000 0.961 532 D HN 0.499 nan 8.370 nan 0.000 0.460 533 K N -0.502 119.870 120.400 -0.046 0.000 2.057 533 K HA -0.138 4.129 4.320 -0.088 0.000 0.206 533 K C 2.118 178.684 176.600 -0.057 0.000 1.050 533 K CA 0.859 57.115 56.287 -0.052 0.000 0.935 533 K CB -0.283 32.187 32.500 -0.049 0.000 0.715 533 K HN 0.148 nan 8.250 nan 0.000 0.439 534 L N 1.221 122.415 121.223 -0.048 0.000 2.012 534 L HA -0.139 4.149 4.340 -0.088 0.000 0.210 534 L C 2.241 179.058 176.870 -0.089 0.000 1.073 534 L CA 2.267 57.068 54.840 -0.064 0.000 0.748 534 L CB -0.931 41.091 42.059 -0.062 0.000 0.891 534 L HN 0.266 nan 8.230 nan 0.000 0.431 535 A N -0.903 121.874 122.820 -0.072 0.000 1.908 535 A HA -0.234 4.034 4.320 -0.088 0.000 0.218 535 A C 2.017 179.577 177.584 -0.040 0.000 1.181 535 A CA 1.936 53.938 52.037 -0.058 0.000 0.627 535 A CB -0.907 18.060 19.000 -0.054 0.000 0.818 535 A HN 0.557 nan 8.150 nan 0.000 0.445 536 D N -0.017 120.357 120.400 -0.044 0.000 2.144 536 D HA -0.042 4.545 4.640 -0.088 0.000 0.199 536 D C 2.222 178.500 176.300 -0.038 0.000 0.984 536 D CA 1.465 55.443 54.000 -0.038 0.000 0.834 536 D CB -0.406 40.366 40.800 -0.046 0.000 0.955 536 D HN 0.431 nan 8.370 nan 0.000 0.465 537 A N 0.625 123.413 122.820 -0.053 0.000 1.898 537 A HA -0.099 4.169 4.320 -0.088 0.000 0.216 537 A C 2.361 179.939 177.584 -0.010 0.000 1.181 537 A CA 0.826 52.836 52.037 -0.045 0.000 0.620 537 A CB -0.728 18.233 19.000 -0.066 0.000 0.819 537 A HN 0.210 nan 8.150 nan 0.000 0.442 538 L N -0.563 120.623 121.223 -0.061 0.000 2.201 538 L HA -0.127 4.160 4.340 -0.088 0.000 0.212 538 L C 2.456 179.391 176.870 0.109 0.000 1.105 538 L CA 0.595 55.379 54.840 -0.094 0.000 0.775 538 L CB -0.504 41.375 42.059 -0.300 0.000 0.913 538 L HN 0.383 nan 8.230 nan 0.000 0.440 539 L N -0.263 121.002 121.223 0.069 0.000 2.042 539 L HA -0.258 4.029 4.340 -0.088 0.000 0.210 539 L C 2.468 179.377 176.870 0.064 0.000 1.076 539 L CA 1.487 56.372 54.840 0.075 0.000 0.749 539 L CB -0.375 41.705 42.059 0.034 0.000 0.893 539 L HN 0.235 nan 8.230 nan 0.000 0.432 540 I N -1.158 119.437 120.570 0.041 0.000 2.202 540 I HA -0.248 3.870 4.170 -0.088 0.000 0.242 540 I C 2.460 178.611 176.117 0.055 0.000 1.091 540 I CA 0.970 62.288 61.300 0.031 0.000 1.368 540 I CB -0.356 37.647 38.000 0.005 0.000 1.058 540 I HN -0.009 nan 8.210 nan 0.000 0.410 541 V N 1.607 121.579 119.914 0.097 0.000 2.255 541 V HA -0.336 3.731 4.120 -0.088 0.000 0.247 541 V C 2.608 178.783 176.094 0.135 0.000 1.051 541 V CA 2.493 64.879 62.300 0.143 0.000 1.018 541 V CB -1.099 30.850 31.823 0.210 0.000 0.641 541 V HN 0.635 nan 8.190 nan 0.000 0.445 542 Q N 0.627 120.558 119.800 0.219 0.000 2.224 542 Q HA -0.236 4.051 4.340 -0.088 0.000 0.203 542 Q C 2.290 178.272 176.000 -0.030 0.000 0.970 542 Q CA 1.829 57.661 55.803 0.049 0.000 0.865 542 Q CB -0.394 28.374 28.738 0.049 0.000 0.922 542 Q HN 0.616 nan 8.270 nan 0.000 0.445 543 R N 0.832 121.338 120.500 0.010 0.000 2.073 543 R HA -0.091 4.196 4.340 -0.088 0.000 0.229 543 R C 1.784 178.075 176.300 -0.015 0.000 1.120 543 R CA 1.670 57.771 56.100 0.000 0.000 0.967 543 R CB 0.114 30.423 30.300 0.016 0.000 0.862 543 R HN 0.394 nan 8.270 nan 0.000 0.436 544 E N -0.418 119.767 120.200 -0.024 0.000 2.230 544 E HA -0.021 4.277 4.350 -0.088 0.000 0.192 544 E C 0.101 176.618 176.600 -0.138 0.000 0.987 544 E CA 0.458 56.841 56.400 -0.028 0.000 0.841 544 E CB 0.426 30.126 29.700 -0.000 0.000 0.783 544 E HN 0.086 nan 8.360 nan 0.000 0.481 545 R N 0.892 121.205 120.500 -0.312 0.000 2.651 545 R HA 0.163 4.450 4.340 -0.088 0.000 0.282 545 R C -2.206 173.590 176.300 -0.841 0.000 1.565 545 R CA -1.532 54.035 56.100 -0.889 0.000 1.661 545 R CB 0.700 30.553 30.300 -0.745 0.000 1.189 545 R HN 0.072 nan 8.270 nan 0.000 0.621 546 P HA -0.078 nan 4.420 nan 0.000 0.237 546 P C 0.672 177.908 177.300 -0.108 0.000 1.178 546 P CA 0.499 63.489 63.100 -0.184 0.000 0.766 546 P CB -0.036 31.671 31.700 0.012 0.000 0.876 547 W N -0.945 120.314 121.300 -0.069 0.000 3.290 547 W HA 0.362 4.969 4.660 -0.088 0.000 0.287 547 W C -0.315 176.124 176.519 -0.133 0.000 1.288 547 W CA -0.339 56.952 57.345 -0.090 0.000 1.725 547 W CB -0.861 28.570 29.460 -0.048 0.000 1.103 547 W HN -0.396 nan 8.180 nan 0.000 0.670 548 V N 3.459 123.100 119.914 -0.456 0.000 2.383 548 V HA 0.186 4.254 4.120 -0.088 0.000 0.275 548 V C 0.420 176.212 176.094 -0.504 0.000 1.036 548 V CA -1.054 61.028 62.300 -0.363 0.000 0.889 548 V CB 0.791 32.433 31.823 -0.301 0.000 0.985 548 V HN -0.024 nan 8.190 nan 0.000 0.459 549 K N 4.725 124.815 120.400 -0.517 0.000 2.154 549 K HA 0.563 4.830 4.320 -0.088 0.000 0.264 549 K C -0.909 175.486 176.600 -0.341 0.000 1.008 549 K CA -0.082 55.773 56.287 -0.720 0.000 0.937 549 K CB 1.060 32.795 32.500 -1.274 0.000 1.002 549 K HN 0.496 nan 8.250 nan 0.000 0.469 550 F N 0.440 120.342 119.950 -0.080 0.000 2.467 550 F HA 0.231 4.705 4.527 -0.089 0.000 0.336 550 F C 0.567 176.462 175.800 0.158 0.000 1.123 550 F CA -1.012 57.027 58.000 0.064 0.000 0.964 550 F CB 2.064 41.128 39.000 0.107 0.000 1.136 550 F HN 0.387 nan 8.300 nan 0.000 0.447 551 S N 3.479 119.350 115.700 0.286 0.000 2.501 551 S HA 0.718 5.135 4.470 -0.088 0.000 0.301 551 S C -1.199 173.346 174.600 -0.093 0.000 1.096 551 S CA -0.441 57.903 58.200 0.240 0.000 1.063 551 S CB 0.672 63.988 63.200 0.194 0.000 1.042 551 S HN 0.421 nan 8.310 nan 0.000 0.494 552 F N 2.092 122.245 119.950 0.339 0.000 2.460 552 F HA 0.376 4.849 4.527 -0.090 0.000 0.341 552 F C 0.462 176.411 175.800 0.249 0.000 1.130 552 F CA -0.554 57.630 58.000 0.306 0.000 0.962 552 F CB 2.210 41.369 39.000 0.265 0.000 1.171 552 F HN 0.368 nan 8.300 nan 0.000 0.436 553 T N 5.586 120.350 114.554 0.350 0.000 2.770 553 T HA 0.761 5.058 4.350 -0.088 0.000 0.283 553 T C -0.484 174.354 174.700 0.231 0.000 0.988 553 T CA -0.454 61.814 62.100 0.280 0.000 0.957 553 T CB 0.572 69.611 68.868 0.286 0.000 0.930 553 T HN 0.339 nan 8.240 nan 0.000 0.443 554 L N 4.438 125.784 121.223 0.204 0.000 2.434 554 L HA 0.511 4.798 4.340 -0.088 0.000 0.260 554 L C -2.587 174.366 176.870 0.138 0.000 0.983 554 L CA -2.848 52.097 54.840 0.176 0.000 0.820 554 L CB 2.497 44.678 42.059 0.203 0.000 1.361 554 L HN 0.317 nan 8.230 nan 0.000 0.410 555 P HA 0.094 nan 4.420 nan 0.000 0.267 555 P C -0.951 176.436 177.300 0.145 0.000 1.200 555 P CA -0.024 63.144 63.100 0.113 0.000 0.772 555 P CB 0.853 32.615 31.700 0.102 0.000 0.855 556 S N 0.525 116.334 115.700 0.182 0.000 2.638 556 S HA 0.729 5.146 4.470 -0.088 0.000 0.274 556 S C -1.768 173.001 174.600 0.281 0.000 1.157 556 S CA -0.715 57.604 58.200 0.197 0.000 0.826 556 S CB 2.170 65.478 63.200 0.179 0.000 1.139 556 S HN 0.468 nan 8.310 nan 0.000 0.474 557 D N 0.037 120.526 120.400 0.149 0.000 2.886 557 D HA 0.357 4.944 4.640 -0.088 0.000 0.216 557 D C -2.435 173.786 176.300 -0.133 0.000 1.256 557 D CA -1.747 52.261 54.000 0.013 0.000 0.844 557 D CB 2.444 43.374 40.800 0.217 0.000 1.669 557 D HN 0.297 nan 8.370 nan 0.000 0.513 558 P HA 0.072 nan 4.420 nan 0.000 0.234 558 P C 1.054 178.349 177.300 -0.008 0.000 1.167 558 P CA 0.466 63.421 63.100 -0.241 0.000 0.763 558 P CB 0.265 31.708 31.700 -0.430 0.000 0.835 559 G N 0.243 109.129 108.800 0.144 0.000 2.777 559 G HA2 0.056 3.964 3.960 -0.088 0.000 0.211 559 G HA3 0.056 3.964 3.960 -0.088 0.000 0.211 559 G C 1.343 176.275 174.900 0.054 0.000 1.149 559 G CA 0.200 45.386 45.100 0.144 0.000 0.785 559 G HN 0.444 nan 8.290 nan 0.000 0.536 560 I N -4.937 115.658 120.570 0.040 0.000 4.916 560 I HA 0.485 4.602 4.170 -0.088 0.000 0.335 560 I C 1.186 177.288 176.117 -0.025 0.000 1.274 560 I CA 0.337 61.640 61.300 0.006 0.000 1.365 560 I CB 0.540 38.552 38.000 0.019 0.000 1.395 560 I HN 0.243 nan 8.210 nan 0.000 0.485 561 G N 3.283 112.081 108.800 -0.004 0.000 2.509 561 G HA2 -0.216 3.692 3.960 -0.088 0.000 0.256 561 G HA3 -0.216 3.692 3.960 -0.088 0.000 0.256 561 G C -0.286 174.630 174.900 0.026 0.000 1.152 561 G CA 0.031 45.129 45.100 -0.003 0.000 0.951 561 G HN 0.318 nan 8.290 nan 0.000 0.559 562 L N 1.438 122.664 121.223 0.005 0.000 2.461 562 L HA 0.517 4.804 4.340 -0.088 0.000 0.272 562 L C 1.582 178.492 176.870 0.066 0.000 1.197 562 L CA 0.123 55.004 54.840 0.068 0.000 0.836 562 L CB 0.693 42.821 42.059 0.115 0.000 1.105 562 L HN 1.064 nan 8.230 nan 0.000 0.477 563 A N 2.258 125.142 122.820 0.107 0.000 3.770 563 A HA 0.400 4.667 4.320 -0.088 0.000 0.186 563 A C 1.690 179.350 177.584 0.126 0.000 1.796 563 A CA 0.532 52.631 52.037 0.103 0.000 1.822 563 A CB -1.301 17.758 19.000 0.098 0.000 1.392 563 A HN 0.799 nan 8.150 nan 0.000 0.461 564 G N -0.694 108.167 108.800 0.101 0.000 2.462 564 G HA2 0.054 3.961 3.960 -0.088 0.000 0.220 564 G HA3 0.054 3.961 3.960 -0.088 0.000 0.220 564 G C 1.357 176.318 174.900 0.100 0.000 1.121 564 G CA 1.392 46.545 45.100 0.089 0.000 0.758 564 G HN 1.032 nan 8.290 nan 0.000 0.559 565 G N -0.121 108.753 108.800 0.123 0.000 2.485 565 G HA2 -0.322 3.586 3.960 -0.088 0.000 0.221 565 G HA3 -0.322 3.586 3.960 -0.088 0.000 0.221 565 G C 1.562 176.554 174.900 0.154 0.000 1.115 565 G CA 1.063 46.244 45.100 0.134 0.000 0.751 565 G HN 0.408 nan 8.290 nan 0.000 0.567 566 Y N 2.078 122.390 120.300 0.020 0.000 2.181 566 Y HA -0.063 4.438 4.550 -0.081 0.000 0.288 566 Y C 2.722 178.600 175.900 -0.038 0.000 1.146 566 Y CA 1.096 59.193 58.100 -0.004 0.000 1.164 566 Y CB -0.724 37.737 38.460 0.002 0.000 0.982 566 Y HN 0.119 nan 8.280 nan 0.000 0.515 567 G N 0.182 108.949 108.800 -0.054 0.000 2.450 567 G HA2 -0.247 3.660 3.960 -0.088 0.000 0.220 567 G HA3 -0.247 3.660 3.960 -0.088 0.000 0.220 567 G C 1.811 176.615 174.900 -0.160 0.000 1.130 567 G CA 1.213 46.219 45.100 -0.157 0.000 0.760 567 G HN 0.490 nan 8.290 nan 0.000 0.557 568 I N 0.816 121.325 120.570 -0.101 0.000 2.202 568 I HA -0.134 3.984 4.170 -0.088 0.000 0.242 568 I C 2.507 178.471 176.117 -0.254 0.000 1.091 568 I CA 0.605 61.825 61.300 -0.134 0.000 1.368 568 I CB -0.166 37.798 38.000 -0.060 0.000 1.058 568 I HN 0.073 nan 8.210 nan 0.000 0.410 569 I N 0.746 121.168 120.570 -0.246 0.000 2.252 569 I HA -0.225 3.892 4.170 -0.088 0.000 0.245 569 I C 2.417 178.359 176.117 -0.293 0.000 1.102 569 I CA 1.588 62.719 61.300 -0.282 0.000 1.385 569 I CB -1.378 36.562 38.000 -0.099 0.000 1.064 569 I HN 0.331 nan 8.210 nan 0.000 0.414 570 E N 0.618 120.592 120.200 -0.376 0.000 2.097 570 E HA -0.203 4.094 4.350 -0.088 0.000 0.196 570 E C 2.131 178.566 176.600 -0.275 0.000 1.000 570 E CA 2.080 58.240 56.400 -0.400 0.000 0.804 570 E CB -0.138 29.275 29.700 -0.478 0.000 0.740 570 E HN 0.458 nan 8.360 nan 0.000 0.454 571 T N 0.971 115.389 114.554 -0.228 0.000 2.737 571 T HA -0.138 4.160 4.350 -0.088 0.000 0.265 571 T C 1.818 176.430 174.700 -0.146 0.000 1.038 571 T CA 1.049 63.050 62.100 -0.165 0.000 1.144 571 T CB -0.046 68.740 68.868 -0.137 0.000 0.866 571 T HN 0.077 nan 8.240 nan 0.000 0.434 572 M N 1.348 120.840 119.600 -0.180 0.000 2.080 572 M HA -0.021 4.407 4.480 -0.088 0.000 0.260 572 M C 2.805 179.070 176.300 -0.059 0.000 1.068 572 M CA 1.578 56.802 55.300 -0.126 0.000 1.109 572 M CB -1.616 30.843 32.600 -0.234 0.000 1.342 572 M HN 0.315 nan 8.290 nan 0.000 0.405 573 A N 0.972 123.731 122.820 -0.102 0.000 1.877 573 A HA -0.219 4.048 4.320 -0.088 0.000 0.216 573 A C 2.193 179.726 177.584 -0.084 0.000 1.186 573 A CA 2.363 54.349 52.037 -0.084 0.000 0.620 573 A CB -0.627 18.151 19.000 -0.370 0.000 0.822 573 A HN 0.540 nan 8.150 nan 0.000 0.443 574 K N -0.040 120.286 120.400 -0.124 0.000 2.148 574 K HA -0.050 4.217 4.320 -0.088 0.000 0.204 574 K C 1.607 178.175 176.600 -0.054 0.000 1.050 574 K CA 1.711 57.942 56.287 -0.094 0.000 0.942 574 K CB -0.110 32.323 32.500 -0.112 0.000 0.724 574 K HN 0.248 nan 8.250 nan 0.000 0.446 575 K N -0.211 120.161 120.400 -0.047 0.000 2.366 575 K HA 0.052 4.319 4.320 -0.088 0.000 0.198 575 K C 0.735 177.336 176.600 0.002 0.000 1.044 575 K CA 0.945 57.218 56.287 -0.024 0.000 0.973 575 K CB 0.037 32.521 32.500 -0.027 0.000 0.767 575 K HN 0.583 nan 8.250 nan 0.000 0.475 576 G N 1.373 110.184 108.800 0.018 0.000 2.132 576 G HA2 -0.205 3.703 3.960 -0.088 0.000 0.228 576 G HA3 -0.205 3.703 3.960 -0.088 0.000 0.228 576 G C -0.008 174.936 174.900 0.073 0.000 1.000 576 G CA -0.006 45.120 45.100 0.043 0.000 0.693 576 G HN 0.092 nan 8.290 nan 0.000 0.515 577 V N 2.236 122.208 119.914 0.097 0.000 2.498 577 V HA 0.393 4.460 4.120 -0.088 0.000 0.279 577 V C 1.423 177.649 176.094 0.220 0.000 1.048 577 V CA -0.339 62.070 62.300 0.181 0.000 0.967 577 V CB 1.056 32.996 31.823 0.195 0.000 0.988 577 V HN 0.658 nan 8.190 nan 0.000 0.473 578 R N 3.864 124.488 120.500 0.207 0.000 2.585 578 R HA 0.311 4.598 4.340 -0.088 0.000 0.275 578 R C -1.103 175.388 176.300 0.320 0.000 1.018 578 R CA -0.320 55.862 56.100 0.136 0.000 1.072 578 R CB 0.230 30.482 30.300 -0.082 0.000 0.953 578 R HN 0.358 nan 8.270 nan 0.000 0.419 579 V N 3.727 123.791 119.914 0.250 0.000 2.305 579 V HA 0.071 4.138 4.120 -0.088 0.000 0.275 579 V C 0.089 176.319 176.094 0.228 0.000 1.020 579 V CA -0.507 62.018 62.300 0.375 0.000 0.811 579 V CB 1.186 33.185 31.823 0.294 0.000 1.031 579 V HN 0.895 nan 8.190 nan 0.000 0.439 580 D N 3.054 123.611 120.400 0.262 0.000 2.249 580 D HA 0.045 4.633 4.640 -0.088 0.000 0.205 580 D C 0.970 177.435 176.300 0.276 0.000 0.962 580 D CA 0.632 54.735 54.000 0.172 0.000 0.860 580 D CB 0.972 41.803 40.800 0.051 0.000 0.955 580 D HN 0.435 nan 8.370 nan 0.000 0.505 581 R N 0.330 121.061 120.500 0.384 0.000 2.535 581 R HA 0.369 4.656 4.340 -0.088 0.000 0.274 581 R C -2.125 174.417 176.300 0.403 0.000 1.090 581 R CA -0.383 55.937 56.100 0.367 0.000 0.930 581 R CB 1.932 32.477 30.300 0.410 0.000 1.223 581 R HN -0.272 nan 8.270 nan 0.000 0.441 582 V N 3.996 124.104 119.914 0.324 0.000 2.407 582 V HA 0.365 4.432 4.120 -0.088 0.000 0.291 582 V C -0.750 175.508 176.094 0.274 0.000 1.018 582 V CA -0.818 61.679 62.300 0.327 0.000 0.842 582 V CB 1.485 33.474 31.823 0.277 0.000 0.996 582 V HN 0.730 nan 8.190 nan 0.000 0.426 583 N N 6.687 125.553 118.700 0.277 0.000 2.804 583 N HA 0.392 5.079 4.740 -0.088 0.000 0.251 583 N C -2.720 172.922 175.510 0.221 0.000 1.250 583 N CA -1.766 51.426 53.050 0.236 0.000 0.820 583 N CB 1.724 40.355 38.487 0.240 0.000 1.156 583 N HN 0.318 nan 8.380 nan 0.000 0.512 584 P HA 0.033 nan 4.420 nan 0.000 0.268 584 P C -0.362 177.030 177.300 0.153 0.000 1.204 584 P CA 0.180 63.385 63.100 0.175 0.000 0.768 584 P CB 0.698 32.498 31.700 0.166 0.000 0.842 585 M N 2.719 122.395 119.600 0.126 0.000 2.135 585 M HA 0.110 4.537 4.480 -0.088 0.000 0.345 585 M C 0.664 177.007 176.300 0.072 0.000 1.340 585 M CA -0.013 55.331 55.300 0.074 0.000 1.162 585 M CB 0.137 32.747 32.600 0.017 0.000 1.570 585 M HN 0.292 nan 8.290 nan 0.000 0.454 586 T N 2.866 117.454 114.554 0.057 0.000 3.766 586 T HA 0.558 4.855 4.350 -0.088 0.000 0.327 586 T C -0.228 174.385 174.700 -0.145 0.000 1.595 586 T CA -0.636 61.533 62.100 0.115 0.000 1.204 586 T CB -0.677 68.267 68.868 0.128 0.000 1.245 586 T HN 0.782 nan 8.240 nan 0.000 0.875 587 M N -0.853 118.491 119.600 -0.426 0.000 2.603 587 M HA 0.557 4.984 4.480 -0.088 0.000 0.275 587 M C -1.630 174.211 176.300 -0.765 0.000 1.226 587 M CA -0.716 54.225 55.300 -0.599 0.000 0.870 587 M CB 1.424 33.842 32.600 -0.304 0.000 1.716 587 M HN -0.002 nan 8.290 nan 0.000 0.482 588 D N 1.016 121.029 120.400 -0.645 0.000 2.699 588 D HA -0.183 4.404 4.640 -0.088 0.000 0.239 588 D C -0.121 176.090 176.300 -0.148 0.000 1.136 588 D CA 1.326 55.098 54.000 -0.380 0.000 0.668 588 D CB -1.524 39.213 40.800 -0.106 0.000 1.060 588 D HN 0.826 nan 8.370 nan 0.000 0.429 589 Y N -1.630 118.648 120.300 -0.037 0.000 2.457 589 Y HA -0.090 4.396 4.550 -0.108 0.000 0.292 589 Y C 1.695 177.720 175.900 0.209 0.000 1.125 589 Y CA 0.484 58.600 58.100 0.027 0.000 1.254 589 Y CB -0.023 38.270 38.460 -0.278 0.000 1.012 589 Y HN 0.168 nan 8.280 nan 0.000 0.555 590 Y N -3.088 117.250 120.300 0.063 0.000 3.300 590 Y HA -0.401 4.099 4.550 -0.084 0.000 0.453 590 Y C 1.645 177.638 175.900 0.155 0.000 1.180 590 Y CA 1.231 59.389 58.100 0.097 0.000 2.522 590 Y CB -1.921 36.615 38.460 0.127 0.000 0.854 590 Y HN 0.554 nan 8.280 nan 0.000 0.511 591 W N 0.102 121.539 121.300 0.228 0.000 3.114 591 W HA 0.585 5.218 4.660 -0.046 0.000 0.279 591 W C 0.251 176.835 176.519 0.108 0.000 1.277 591 W CA 1.230 58.660 57.345 0.141 0.000 1.630 591 W CB 0.363 29.888 29.460 0.109 0.000 1.087 591 W HN 0.144 nan 8.180 nan 0.000 0.637 592 T N 2.335 116.613 114.554 -0.459 0.000 2.932 592 T HA 0.385 4.683 4.350 -0.088 0.000 0.318 592 T C -2.893 171.681 174.700 -0.210 0.000 1.265 592 T CA -1.264 60.535 62.100 -0.500 0.000 1.036 592 T CB 2.185 70.338 68.868 -1.192 0.000 1.209 592 T HN -0.380 nan 8.240 nan 0.000 0.484 593 P HA 0.322 nan 4.420 nan 0.000 0.274 593 P C -0.710 176.628 177.300 0.063 0.000 1.231 593 P CA -0.384 62.692 63.100 -0.041 0.000 0.790 593 P CB 0.559 32.236 31.700 -0.039 0.000 0.951 594 S N 2.278 117.977 115.700 -0.002 0.000 3.065 594 S HA 0.160 4.578 4.470 -0.088 0.000 0.311 594 S C 0.508 175.266 174.600 0.264 0.000 1.204 594 S CA -0.241 57.996 58.200 0.062 0.000 1.040 594 S CB -1.280 61.841 63.200 -0.131 0.000 1.436 594 S HN 0.534 nan 8.310 nan 0.000 0.532 595 N N 1.085 119.934 118.700 0.248 0.000 2.966 595 N HA 0.655 5.342 4.740 -0.088 0.000 0.314 595 N C 0.808 176.416 175.510 0.162 0.000 1.397 595 N CA -0.664 52.453 53.050 0.111 0.000 0.776 595 N CB 0.071 38.544 38.487 -0.024 0.000 1.576 595 N HN 0.124 nan 8.380 nan 0.000 0.592 596 A N -0.392 122.399 122.820 -0.049 0.000 1.898 596 A HA -0.167 4.100 4.320 -0.088 0.000 0.216 596 A C 1.868 179.419 177.584 -0.055 0.000 1.181 596 A CA 1.785 53.820 52.037 -0.005 0.000 0.620 596 A CB -1.135 17.800 19.000 -0.109 0.000 0.819 596 A HN 0.868 nan 8.150 nan 0.000 0.442 597 E N -0.085 120.073 120.200 -0.070 0.000 2.058 597 E HA -0.248 4.049 4.350 -0.088 0.000 0.194 597 E C 1.701 178.236 176.600 -0.107 0.000 0.997 597 E CA 1.514 57.856 56.400 -0.095 0.000 0.801 597 E CB -0.143 29.515 29.700 -0.070 0.000 0.746 597 E HN 0.555 nan 8.360 nan 0.000 0.450 598 N N 0.113 118.777 118.700 -0.060 0.000 2.270 598 N HA -0.088 4.600 4.740 -0.088 0.000 0.181 598 N C 1.568 177.037 175.510 -0.069 0.000 1.016 598 N CA 1.117 54.106 53.050 -0.101 0.000 0.870 598 N CB -0.311 38.113 38.487 -0.105 0.000 0.979 598 N HN 0.246 nan 8.380 nan 0.000 0.431 599 A N 1.026 123.866 122.820 0.032 0.000 1.933 599 A HA -0.059 4.209 4.320 -0.088 0.000 0.218 599 A C 2.289 179.745 177.584 -0.214 0.000 1.175 599 A CA 0.865 52.906 52.037 0.007 0.000 0.628 599 A CB -0.571 18.487 19.000 0.097 0.000 0.814 599 A HN 0.210 nan 8.150 nan 0.000 0.444 600 I N -0.644 119.698 120.570 -0.379 0.000 2.252 600 I HA -0.246 3.871 4.170 -0.088 0.000 0.245 600 I C 2.443 178.332 176.117 -0.381 0.000 1.102 600 I CA 1.398 62.265 61.300 -0.722 0.000 1.385 600 I CB -0.221 37.259 38.000 -0.867 0.000 1.064 600 I HN 0.272 nan 8.210 nan 0.000 0.414 601 K N 0.330 120.600 120.400 -0.216 0.000 2.063 601 K HA -0.150 4.118 4.320 -0.088 0.000 0.208 601 K C 2.098 178.657 176.600 -0.068 0.000 1.048 601 K CA 1.316 57.536 56.287 -0.110 0.000 0.928 601 K CB -0.279 32.160 32.500 -0.103 0.000 0.713 601 K HN 0.135 nan 8.250 nan 0.000 0.442 602 V N 1.472 121.335 119.914 -0.085 0.000 2.287 602 V HA -0.303 3.764 4.120 -0.088 0.000 0.248 602 V C 2.379 178.503 176.094 0.050 0.000 1.053 602 V CA 2.131 64.421 62.300 -0.016 0.000 1.027 602 V CB -0.727 31.108 31.823 0.020 0.000 0.646 602 V HN 0.394 nan 8.190 nan 0.000 0.447 603 A N -0.479 122.355 122.820 0.023 0.000 1.908 603 A HA -0.271 3.996 4.320 -0.088 0.000 0.218 603 A C 2.158 179.977 177.584 0.393 0.000 1.181 603 A CA 2.066 54.231 52.037 0.212 0.000 0.627 603 A CB -0.488 18.529 19.000 0.027 0.000 0.818 603 A HN 0.652 nan 8.150 nan 0.000 0.445 604 E N -0.157 120.206 120.200 0.272 0.000 2.072 604 E HA -0.163 4.135 4.350 -0.088 0.000 0.191 604 E C 1.811 178.531 176.600 0.199 0.000 0.985 604 E CA 1.102 57.678 56.400 0.294 0.000 0.801 604 E CB -0.186 29.621 29.700 0.179 0.000 0.750 604 E HN 0.559 nan 8.360 nan 0.000 0.452 605 N N 0.442 119.211 118.700 0.116 0.000 2.120 605 N HA -0.125 4.562 4.740 -0.088 0.000 0.188 605 N C 1.908 177.440 175.510 0.037 0.000 1.024 605 N CA 0.871 53.955 53.050 0.057 0.000 0.852 605 N CB -0.420 38.075 38.487 0.014 0.000 1.003 605 N HN 0.006 nan 8.380 nan 0.000 0.424 606 V N 1.041 121.003 119.914 0.079 0.000 2.427 606 V HA -0.187 3.880 4.120 -0.088 0.000 0.248 606 V C 1.962 178.091 176.094 0.058 0.000 1.051 606 V CA 1.134 63.473 62.300 0.064 0.000 1.048 606 V CB -0.715 31.189 31.823 0.134 0.000 0.666 606 V HN 0.164 nan 8.190 nan 0.000 0.456 607 F N 1.235 121.137 119.950 -0.080 0.000 2.065 607 F HA -0.274 4.201 4.527 -0.086 0.000 0.298 607 F C 2.687 178.388 175.800 -0.165 0.000 1.112 607 F CA 2.430 60.266 58.000 -0.273 0.000 1.212 607 F CB -0.220 38.429 39.000 -0.586 0.000 0.975 607 F HN -0.071 nan 8.300 nan 0.000 0.476 608 R N 0.059 120.651 120.500 0.154 0.000 2.081 608 R HA -0.193 4.094 4.340 -0.088 0.000 0.235 608 R C 2.315 178.586 176.300 -0.048 0.000 1.131 608 R CA 1.938 58.081 56.100 0.071 0.000 0.960 608 R CB -0.342 30.012 30.300 0.091 0.000 0.856 608 R HN 0.461 nan 8.270 nan 0.000 0.436 609 Q N 0.084 119.820 119.800 -0.107 0.000 2.096 609 Q HA -0.171 4.116 4.340 -0.088 0.000 0.204 609 Q C 2.203 178.242 176.000 0.065 0.000 0.982 609 Q CA 1.633 57.318 55.803 -0.197 0.000 0.850 609 Q CB -0.062 28.335 28.738 -0.568 0.000 0.901 609 Q HN 0.395 nan 8.270 nan 0.000 0.422 610 L N 0.321 121.551 121.223 0.011 0.000 2.156 610 L HA -0.134 4.153 4.340 -0.088 0.000 0.208 610 L C 2.327 179.206 176.870 0.015 0.000 1.095 610 L CA 0.662 55.553 54.840 0.085 0.000 0.770 610 L CB -0.319 41.763 42.059 0.038 0.000 0.914 610 L HN 0.099 nan 8.230 nan 0.000 0.439 611 K N -0.021 120.277 120.400 -0.170 0.000 2.097 611 K HA -0.174 4.094 4.320 -0.088 0.000 0.206 611 K C 2.137 178.714 176.600 -0.039 0.000 1.049 611 K CA 1.091 57.285 56.287 -0.155 0.000 0.933 611 K CB -0.133 32.231 32.500 -0.227 0.000 0.717 611 K HN 0.295 nan 8.250 nan 0.000 0.442 612 Q N 0.428 120.227 119.800 -0.002 0.000 2.119 612 Q HA -0.020 4.268 4.340 -0.088 0.000 0.201 612 Q C 2.217 178.196 176.000 -0.036 0.000 0.972 612 Q CA 1.035 56.849 55.803 0.020 0.000 0.847 612 Q CB -0.108 28.689 28.738 0.097 0.000 0.903 612 Q HN 0.387 nan 8.270 nan 0.000 0.433 613 I N -1.253 119.269 120.570 -0.079 0.000 2.333 613 I HA -0.201 3.916 4.170 -0.088 0.000 0.246 613 I C 0.256 176.105 176.117 -0.446 0.000 1.106 613 I CA 0.885 61.977 61.300 -0.347 0.000 1.411 613 I CB 0.109 37.772 38.000 -0.562 0.000 1.082 613 I HN 0.058 nan 8.210 nan 0.000 0.420 614 Y N 1.094 121.366 120.300 -0.047 0.000 2.638 614 Y HA 0.277 4.773 4.550 -0.090 0.000 0.367 614 Y C -1.702 174.158 175.900 -0.065 0.000 1.001 614 Y CA -1.950 56.117 58.100 -0.055 0.000 1.133 614 Y CB 0.043 38.466 38.460 -0.061 0.000 1.199 614 Y HN 0.016 nan 8.280 nan 0.000 0.642 615 P HA -0.184 nan 4.420 nan 0.000 0.226 615 P C 1.083 178.398 177.300 0.026 0.000 1.153 615 P CA 1.286 64.397 63.100 0.019 0.000 0.777 615 P CB 0.475 32.178 31.700 0.005 0.000 0.794 616 E N 0.908 121.136 120.200 0.045 0.000 2.427 616 E HA -0.057 4.241 4.350 -0.088 0.000 0.196 616 E C 0.283 176.898 176.600 0.025 0.000 1.028 616 E CA 0.484 56.906 56.400 0.035 0.000 0.864 616 E CB -0.350 29.375 29.700 0.041 0.000 0.813 616 E HN 0.233 nan 8.360 nan 0.000 0.514 617 K N 1.927 122.339 120.400 0.020 0.000 2.270 617 K HA 0.154 4.421 4.320 -0.088 0.000 0.276 617 K C 0.423 177.010 176.600 -0.022 0.000 1.023 617 K CA -0.029 56.247 56.287 -0.018 0.000 0.955 617 K CB 1.083 33.545 32.500 -0.064 0.000 0.975 617 K HN 0.151 nan 8.250 nan 0.000 0.471 618 S N 1.249 116.948 115.700 -0.001 0.000 2.608 618 S HA 0.019 4.437 4.470 -0.088 0.000 0.261 618 S C 0.526 175.149 174.600 0.039 0.000 1.314 618 S CA -0.521 57.699 58.200 0.033 0.000 0.992 618 S CB 0.710 63.942 63.200 0.054 0.000 0.935 618 S HN 0.496 nan 8.310 nan 0.000 0.564 619 D N 1.142 121.621 120.400 0.130 0.000 2.123 619 D HA -0.092 4.496 4.640 -0.088 0.000 0.196 619 D C 1.788 178.252 176.300 0.274 0.000 0.992 619 D CA 1.719 55.882 54.000 0.270 0.000 0.833 619 D CB -0.386 40.635 40.800 0.369 0.000 0.954 619 D HN 0.727 nan 8.370 nan 0.000 0.455 620 E N 0.647 120.994 120.200 0.245 0.000 2.107 620 E HA -0.084 4.214 4.350 -0.088 0.000 0.191 620 E C 1.976 178.693 176.600 0.194 0.000 0.982 620 E CA 0.607 57.172 56.400 0.274 0.000 0.809 620 E CB -0.144 29.671 29.700 0.191 0.000 0.756 620 E HN 0.410 nan 8.360 nan 0.000 0.459 621 E N 0.180 120.436 120.200 0.093 0.000 2.077 621 E HA -0.163 4.134 4.350 -0.088 0.000 0.193 621 E C 1.849 178.449 176.600 0.000 0.000 0.989 621 E CA 0.758 57.175 56.400 0.029 0.000 0.800 621 E CB -0.042 29.646 29.700 -0.020 0.000 0.746 621 E HN 0.205 nan 8.360 nan 0.000 0.452 622 I N -0.204 120.325 120.570 -0.067 0.000 2.202 622 I HA -0.232 3.885 4.170 -0.088 0.000 0.242 622 I C 2.044 178.177 176.117 0.026 0.000 1.091 622 I CA 1.332 62.511 61.300 -0.201 0.000 1.368 622 I CB -1.215 36.364 38.000 -0.702 0.000 1.058 622 I HN 0.313 nan 8.210 nan 0.000 0.410 623 W N 1.210 122.658 121.300 0.246 0.000 2.363 623 W HA -0.251 4.351 4.660 -0.096 0.000 0.296 623 W C 2.621 179.248 176.519 0.179 0.000 1.212 623 W CA 0.416 57.931 57.345 0.283 0.000 1.260 623 W CB -0.241 29.390 29.460 0.286 0.000 1.131 623 W HN -0.005 nan 8.180 nan 0.000 0.530 624 K N 0.347 120.948 120.400 0.334 0.000 2.147 624 K HA -0.122 4.145 4.320 -0.088 0.000 0.205 624 K C 1.797 178.491 176.600 0.156 0.000 1.049 624 K CA 1.433 57.831 56.287 0.185 0.000 0.936 624 K CB -0.499 32.053 32.500 0.087 0.000 0.722 624 K HN 0.119 nan 8.250 nan 0.000 0.446 625 M N -0.272 119.413 119.600 0.142 0.000 2.374 625 M HA -0.003 4.424 4.480 -0.088 0.000 0.264 625 M C 0.101 176.520 176.300 0.197 0.000 1.067 625 M CA 0.691 56.070 55.300 0.133 0.000 1.103 625 M CB 0.053 32.685 32.600 0.053 0.000 1.402 625 M HN -0.056 nan 8.290 nan 0.000 0.444 626 I N 0.378 121.104 120.570 0.260 0.000 2.365 626 I HA 0.302 4.419 4.170 -0.088 0.000 0.291 626 I C 0.566 176.830 176.117 0.245 0.000 1.004 626 I CA -0.581 60.902 61.300 0.304 0.000 1.311 626 I CB 1.254 39.538 38.000 0.473 0.000 1.401 626 I HN 0.008 nan 8.210 nan 0.000 0.491 627 G N 6.394 115.310 108.800 0.193 0.000 2.537 627 G HA2 0.805 4.712 3.960 -0.088 0.000 0.308 627 G HA3 0.805 4.712 3.960 -0.088 0.000 0.308 627 G C -1.228 173.762 174.900 0.150 0.000 1.237 627 G CA -0.611 44.552 45.100 0.105 0.000 0.968 627 G HN 0.429 nan 8.290 nan 0.000 0.481 628 L N 0.218 121.511 121.223 0.116 0.000 2.386 628 L HA 0.595 4.882 4.340 -0.088 0.000 0.271 628 L C -0.506 176.469 176.870 0.174 0.000 0.993 628 L CA -0.758 54.166 54.840 0.141 0.000 0.819 628 L CB 2.788 44.916 42.059 0.114 0.000 1.294 628 L HN 0.402 nan 8.230 nan 0.000 0.414 629 T N 2.473 117.129 114.554 0.169 0.000 3.009 629 T HA 0.391 4.688 4.350 -0.088 0.000 0.346 629 T C -2.631 172.112 174.700 0.072 0.000 1.092 629 T CA -1.182 61.035 62.100 0.194 0.000 1.080 629 T CB 1.524 70.549 68.868 0.261 0.000 1.037 629 T HN 0.216 nan 8.240 nan 0.000 0.487 630 P HA 0.394 nan 4.420 nan 0.000 0.278 630 P C -0.550 176.626 177.300 -0.207 0.000 1.266 630 P CA -0.959 61.940 63.100 -0.336 0.000 0.807 630 P CB 0.699 31.750 31.700 -1.081 0.000 1.094 631 M N 2.323 121.759 119.600 -0.273 0.000 2.129 631 M HA 0.357 4.784 4.480 -0.088 0.000 0.348 631 M C -0.166 175.982 176.300 -0.253 0.000 1.116 631 M CA -0.967 54.251 55.300 -0.138 0.000 1.022 631 M CB 0.000 32.541 32.600 -0.100 0.000 1.599 631 M HN 0.213 nan 8.290 nan 0.000 0.449 632 I N 3.172 123.517 120.570 -0.375 0.000 2.696 632 I HA 0.694 4.811 4.170 -0.088 0.000 0.284 632 I C 0.857 176.680 176.117 -0.490 0.000 1.129 632 I CA 0.158 61.078 61.300 -0.634 0.000 1.410 632 I CB 0.147 37.317 38.000 -1.383 0.000 1.399 632 I HN 0.945 nan 8.210 nan 0.000 0.579 633 G N 4.040 112.600 108.800 -0.400 0.000 2.574 633 G HA2 -0.287 3.620 3.960 -0.088 0.000 0.286 633 G HA3 -0.287 3.620 3.960 -0.088 0.000 0.286 633 G C 0.003 174.872 174.900 -0.052 0.000 1.212 633 G CA 0.092 45.098 45.100 -0.157 0.000 0.979 633 G HN 1.149 nan 8.290 nan 0.000 0.557 634 V N 2.129 122.013 119.914 -0.051 0.000 2.585 634 V HA 0.446 4.513 4.120 -0.088 0.000 0.296 634 V C 0.688 176.741 176.094 -0.067 0.000 1.035 634 V CA 0.385 62.661 62.300 -0.039 0.000 1.084 634 V CB 0.473 32.286 31.823 -0.018 0.000 0.953 634 V HN 0.760 nan 8.190 nan 0.000 0.483 635 N N 4.346 122.993 118.700 -0.088 0.000 2.476 635 N HA 0.352 5.040 4.740 -0.088 0.000 0.276 635 N C 0.800 176.223 175.510 -0.145 0.000 1.204 635 N CA -0.456 52.514 53.050 -0.134 0.000 0.974 635 N CB 0.637 39.007 38.487 -0.195 0.000 1.204 635 N HN 0.652 nan 8.380 nan 0.000 0.543 636 D N -0.270 120.038 120.400 -0.153 0.000 2.218 636 D HA -0.160 4.428 4.640 -0.088 0.000 0.204 636 D C 0.385 176.582 176.300 -0.173 0.000 0.976 636 D CA 1.133 55.073 54.000 -0.100 0.000 0.853 636 D CB -0.041 40.750 40.800 -0.016 0.000 0.939 636 D HN 0.633 nan 8.370 nan 0.000 0.481 637 D N 0.261 120.383 120.400 -0.464 0.000 2.340 637 D HA -0.066 4.521 4.640 -0.088 0.000 0.220 637 D C 0.541 176.662 176.300 -0.297 0.000 1.039 637 D CA 0.137 53.727 54.000 -0.684 0.000 0.866 637 D CB -0.014 39.909 40.800 -1.461 0.000 0.913 637 D HN 0.105 nan 8.370 nan 0.000 0.523 638 K N -1.017 119.271 120.400 -0.186 0.000 3.553 638 K HA -0.172 4.095 4.320 -0.088 0.000 0.303 638 K C 0.265 176.811 176.600 -0.089 0.000 1.327 638 K CA 0.939 57.168 56.287 -0.097 0.000 0.983 638 K CB -2.310 30.158 32.500 -0.053 0.000 1.275 638 K HN 0.439 nan 8.250 nan 0.000 0.453 639 S N 0.380 116.003 115.700 -0.129 0.000 2.600 639 S HA 0.470 4.887 4.470 -0.088 0.000 0.265 639 S C 0.388 174.957 174.600 -0.052 0.000 1.325 639 S CA -0.636 57.512 58.200 -0.087 0.000 1.002 639 S CB 1.823 64.959 63.200 -0.106 0.000 0.921 639 S HN 0.113 nan 8.310 nan 0.000 0.554 640 V N 1.975 121.882 119.914 -0.012 0.000 2.483 640 V HA 0.379 4.446 4.120 -0.088 0.000 0.297 640 V C -0.882 175.260 176.094 0.079 0.000 1.027 640 V CA -0.672 61.645 62.300 0.027 0.000 0.855 640 V CB 1.058 32.893 31.823 0.020 0.000 0.995 640 V HN 0.876 nan 8.190 nan 0.000 0.424 641 F N 5.613 125.553 119.950 -0.016 0.000 2.405 641 F HA 0.452 4.903 4.527 -0.127 0.000 0.358 641 F C 1.146 177.056 175.800 0.184 0.000 1.151 641 F CA -0.165 57.866 58.000 0.052 0.000 1.161 641 F CB 0.613 39.631 39.000 0.030 0.000 1.245 641 F HN 0.686 nan 8.300 nan 0.000 0.545 642 T N 2.567 117.053 114.554 -0.112 0.000 2.788 642 T HA 0.149 4.446 4.350 -0.088 0.000 0.280 642 T C 1.104 175.796 174.700 -0.013 0.000 0.984 642 T CA -0.787 61.346 62.100 0.053 0.000 0.972 642 T CB 1.262 70.090 68.868 -0.065 0.000 1.039 642 T HN 0.629 nan 8.240 nan 0.000 0.530 643 L N 0.377 121.498 121.223 -0.170 0.000 2.131 643 L HA 0.028 4.315 4.340 -0.088 0.000 0.210 643 L C 2.699 179.364 176.870 -0.341 0.000 1.092 643 L CA 1.952 56.429 54.840 -0.604 0.000 0.759 643 L CB -0.976 40.739 42.059 -0.573 0.000 0.903 643 L HN 0.974 nan 8.230 nan 0.000 0.435 644 E N -0.925 119.134 120.200 -0.235 0.000 2.072 644 E HA -0.237 4.060 4.350 -0.088 0.000 0.191 644 E C 1.641 178.095 176.600 -0.242 0.000 0.985 644 E CA 1.361 57.644 56.400 -0.194 0.000 0.801 644 E CB -0.030 29.584 29.700 -0.144 0.000 0.750 644 E HN 0.526 nan 8.360 nan 0.000 0.452 645 D N 0.363 120.541 120.400 -0.370 0.000 2.123 645 D HA -0.180 4.408 4.640 -0.088 0.000 0.196 645 D C 1.865 177.883 176.300 -0.470 0.000 0.992 645 D CA 1.377 55.025 54.000 -0.586 0.000 0.833 645 D CB -0.274 39.803 40.800 -1.205 0.000 0.954 645 D HN 0.313 nan 8.370 nan 0.000 0.455 646 A N 0.814 123.444 122.820 -0.316 0.000 1.883 646 A HA -0.258 4.010 4.320 -0.088 0.000 0.217 646 A C 2.192 179.683 177.584 -0.154 0.000 1.186 646 A CA 2.020 54.095 52.037 0.063 0.000 0.624 646 A CB -0.662 18.482 19.000 0.240 0.000 0.822 646 A HN 0.147 nan 8.150 nan 0.000 0.444 647 Q N -0.357 119.344 119.800 -0.166 0.000 2.046 647 Q HA -0.211 4.076 4.340 -0.088 0.000 0.200 647 Q C 2.207 178.149 176.000 -0.097 0.000 0.975 647 Q CA 2.298 58.020 55.803 -0.135 0.000 0.836 647 Q CB -0.438 28.230 28.738 -0.116 0.000 0.896 647 Q HN 0.765 nan 8.270 nan 0.000 0.428 648 Q N -0.805 118.939 119.800 -0.092 0.000 2.096 648 Q HA -0.187 4.100 4.340 -0.088 0.000 0.204 648 Q C 1.906 177.915 176.000 0.015 0.000 0.982 648 Q CA 1.549 57.328 55.803 -0.040 0.000 0.850 648 Q CB -0.198 28.502 28.738 -0.063 0.000 0.901 648 Q HN 0.450 nan 8.270 nan 0.000 0.422 649 L N -0.070 121.147 121.223 -0.010 0.000 2.056 649 L HA -0.121 4.166 4.340 -0.088 0.000 0.207 649 L C 2.211 179.100 176.870 0.031 0.000 1.078 649 L CA 1.262 56.127 54.840 0.042 0.000 0.749 649 L CB -0.548 41.578 42.059 0.112 0.000 0.901 649 L HN 0.087 nan 8.230 nan 0.000 0.433 650 V N -0.062 119.775 119.914 -0.129 0.000 2.287 650 V HA -0.323 3.745 4.120 -0.088 0.000 0.248 650 V C 2.267 178.395 176.094 0.057 0.000 1.053 650 V CA 2.079 64.309 62.300 -0.116 0.000 1.027 650 V CB -0.748 30.945 31.823 -0.216 0.000 0.646 650 V HN 0.467 nan 8.190 nan 0.000 0.447 651 D N -1.553 118.872 120.400 0.042 0.000 2.117 651 D HA -0.208 4.380 4.640 -0.088 0.000 0.198 651 D C 1.717 178.085 176.300 0.114 0.000 0.982 651 D CA 1.348 55.380 54.000 0.052 0.000 0.828 651 D CB -0.267 40.547 40.800 0.022 0.000 0.967 651 D HN 0.674 nan 8.370 nan 0.000 0.464 652 W N 1.934 123.230 121.300 -0.007 0.000 2.358 652 W HA -0.166 4.510 4.660 0.026 0.000 0.303 652 W C 2.375 178.939 176.519 0.075 0.000 1.208 652 W CA 2.345 59.710 57.345 0.033 0.000 1.274 652 W CB -0.154 29.276 29.460 -0.050 0.000 1.138 652 W HN -0.046 nan 8.180 nan 0.000 0.515 653 A N 0.282 123.302 122.820 0.333 0.000 1.933 653 A HA -0.173 4.094 4.320 -0.088 0.000 0.218 653 A C 1.954 179.701 177.584 0.271 0.000 1.175 653 A CA 1.890 54.062 52.037 0.224 0.000 0.628 653 A CB -0.957 18.103 19.000 0.100 0.000 0.814 653 A HN 0.413 nan 8.150 nan 0.000 0.444 654 I N -0.769 119.978 120.570 0.294 0.000 2.202 654 I HA -0.292 3.825 4.170 -0.088 0.000 0.242 654 I C 2.803 178.934 176.117 0.023 0.000 1.091 654 I CA 1.744 63.165 61.300 0.202 0.000 1.368 654 I CB -0.332 37.633 38.000 -0.060 0.000 1.058 654 I HN 0.506 nan 8.210 nan 0.000 0.410 655 Q N 0.437 120.156 119.800 -0.135 0.000 2.124 655 Q HA -0.250 4.038 4.340 -0.088 0.000 0.202 655 Q C 1.681 177.359 176.000 -0.537 0.000 0.977 655 Q CA 1.797 57.411 55.803 -0.315 0.000 0.850 655 Q CB 0.006 28.526 28.738 -0.365 0.000 0.901 655 Q HN 0.598 nan 8.270 nan 0.000 0.429 656 H N -0.083 118.588 119.070 -0.666 0.000 2.539 656 H HA 0.199 4.711 4.556 -0.074 0.000 0.269 656 H C -0.218 174.807 175.328 -0.506 0.000 0.980 656 H CA 0.323 55.833 56.048 -0.897 0.000 1.152 656 H CB 0.405 29.041 29.762 -1.876 0.000 1.407 656 H HN 0.145 nan 8.280 nan 0.000 0.564 657 K N 0.578 120.900 120.400 -0.130 0.000 3.077 657 K HA -0.187 4.080 4.320 -0.088 0.000 0.264 657 K C -0.108 176.594 176.600 0.169 0.000 1.008 657 K CA 0.609 56.872 56.287 -0.040 0.000 0.740 657 K CB -2.087 30.415 32.500 0.003 0.000 1.273 657 K HN 0.560 nan 8.250 nan 0.000 0.477 658 I N -3.375 117.316 120.570 0.203 0.000 3.004 658 I HA 0.175 4.292 4.170 -0.088 0.000 0.287 658 I C 1.718 178.095 176.117 0.433 0.000 1.144 658 I CA 0.234 61.731 61.300 0.329 0.000 1.353 658 I CB 0.849 39.018 38.000 0.282 0.000 1.417 658 I HN 0.056 nan 8.210 nan 0.000 0.602 659 G N 2.878 111.840 108.800 0.271 0.000 2.402 659 G HA2 0.037 3.944 3.960 -0.088 0.000 0.216 659 G HA3 0.037 3.944 3.960 -0.088 0.000 0.216 659 G C 0.479 175.378 174.900 -0.003 0.000 1.162 659 G CA 0.858 46.023 45.100 0.109 0.000 0.777 659 G HN 1.020 nan 8.290 nan 0.000 0.539 660 S N -1.897 113.749 115.700 -0.092 0.000 2.587 660 S HA 0.694 5.111 4.470 -0.088 0.000 0.269 660 S C -1.332 173.042 174.600 -0.378 0.000 1.154 660 S CA -1.008 56.931 58.200 -0.436 0.000 0.824 660 S CB 1.658 64.096 63.200 -1.271 0.000 1.118 660 S HN 0.133 nan 8.310 nan 0.000 0.462 661 L N 0.648 121.687 121.223 -0.307 0.000 2.333 661 L HA 1.001 5.289 4.340 -0.088 0.000 0.263 661 L C -0.043 176.987 176.870 0.267 0.000 1.014 661 L CA -0.837 53.998 54.840 -0.009 0.000 0.820 661 L CB 2.058 44.107 42.059 -0.017 0.000 1.352 661 L HN 1.161 nan 8.230 nan 0.000 0.421 662 A N 1.062 124.071 122.820 0.314 0.000 2.588 662 A HA 0.932 5.199 4.320 -0.088 0.000 0.290 662 A C -1.760 175.962 177.584 0.230 0.000 1.136 662 A CA -0.397 51.752 52.037 0.187 0.000 0.681 662 A CB 1.973 21.022 19.000 0.081 0.000 1.282 662 A HN 0.593 nan 8.150 nan 0.000 0.421 663 F N -2.732 117.288 119.950 0.117 0.000 2.686 663 F HA 0.731 5.203 4.527 -0.090 0.000 0.311 663 F C -1.377 174.499 175.800 0.127 0.000 1.128 663 F CA -1.926 56.076 58.000 0.004 0.000 0.946 663 F CB 1.151 39.928 39.000 -0.371 0.000 1.336 663 F HN 0.731 nan 8.300 nan 0.000 0.457 664 W N 3.939 125.398 121.300 0.264 0.000 2.283 664 W HA 0.624 5.228 4.660 -0.093 0.000 0.317 664 W C -1.145 175.407 176.519 0.055 0.000 1.042 664 W CA -0.224 57.194 57.345 0.121 0.000 1.348 664 W CB 1.393 30.817 29.460 -0.060 0.000 1.216 664 W HN 0.952 nan 8.180 nan 0.000 0.404 665 S N 2.136 117.700 115.700 -0.228 0.000 2.643 665 S HA 0.338 4.755 4.470 -0.088 0.000 0.270 665 S C 0.099 174.648 174.600 -0.086 0.000 1.166 665 S CA -0.798 57.126 58.200 -0.460 0.000 0.815 665 S CB 1.981 64.320 63.200 -1.434 0.000 1.139 665 S HN 0.095 nan 8.310 nan 0.000 0.472 666 V N 1.267 121.068 119.914 -0.188 0.000 2.287 666 V HA -0.156 3.911 4.120 -0.088 0.000 0.248 666 V C 1.829 177.917 176.094 -0.011 0.000 1.053 666 V CA 2.332 64.601 62.300 -0.051 0.000 1.027 666 V CB -0.755 30.818 31.823 -0.416 0.000 0.646 666 V HN 0.907 nan 8.190 nan 0.000 0.447 667 D N -0.517 119.799 120.400 -0.141 0.000 2.363 667 D HA -0.051 4.536 4.640 -0.088 0.000 0.220 667 D C 2.107 178.416 176.300 0.015 0.000 0.994 667 D CA 0.512 54.531 54.000 0.031 0.000 0.890 667 D CB -0.065 40.752 40.800 0.028 0.000 0.906 667 D HN 0.442 nan 8.370 nan 0.000 0.530 668 R N 0.477 120.900 120.500 -0.129 0.000 2.310 668 R HA -0.007 4.280 4.340 -0.088 0.000 0.202 668 R C 0.438 176.584 176.300 -0.257 0.000 0.933 668 R CA -0.002 56.010 56.100 -0.146 0.000 1.054 668 R CB 0.288 30.474 30.300 -0.190 0.000 0.985 668 R HN -0.102 nan 8.270 nan 0.000 0.489 669 D N 1.260 121.413 120.400 -0.413 0.000 2.934 669 D HA 0.013 4.600 4.640 -0.088 0.000 0.237 669 D C -0.721 175.021 176.300 -0.930 0.000 1.158 669 D CA 0.338 54.024 54.000 -0.523 0.000 0.971 669 D CB -0.273 40.409 40.800 -0.196 0.000 1.123 669 D HN 0.174 nan 8.370 nan 0.000 0.467 670 H N 0.232 119.133 119.070 -0.282 0.000 2.930 670 H HA 0.332 4.837 4.556 -0.086 0.000 0.371 670 H C -2.434 172.827 175.328 -0.111 0.000 1.169 670 H CA -1.622 54.268 56.048 -0.263 0.000 1.157 670 H CB 1.967 31.590 29.762 -0.231 0.000 1.789 670 H HN 0.080 nan 8.280 nan 0.000 0.547 671 P HA 0.270 nan 4.420 nan 0.000 0.272 671 P C 0.073 177.319 177.300 -0.090 0.000 1.223 671 P CA -0.015 63.080 63.100 -0.009 0.000 0.784 671 P CB 1.173 32.861 31.700 -0.021 0.000 0.923 672 G N 0.657 109.345 108.800 -0.188 0.000 2.649 672 G HA2 0.529 4.436 3.960 -0.088 0.000 0.290 672 G HA3 0.529 4.436 3.960 -0.088 0.000 0.290 672 G C -3.273 171.415 174.900 -0.354 0.000 1.426 672 G CA -1.463 43.275 45.100 -0.603 0.000 0.794 672 G HN 0.191 nan 8.290 nan 0.000 0.483 673 P HA 0.159 nan 4.420 nan 0.000 0.264 673 P C 0.377 177.650 177.300 -0.046 0.000 1.183 673 P CA 0.287 63.304 63.100 -0.138 0.000 0.763 673 P CB 0.267 31.910 31.700 -0.095 0.000 0.807 674 T N 3.013 117.554 114.554 -0.022 0.000 2.866 674 T HA 0.252 4.550 4.350 -0.088 0.000 0.293 674 T C 1.518 176.233 174.700 0.025 0.000 1.005 674 T CA 1.306 63.409 62.100 0.005 0.000 1.162 674 T CB -0.420 68.448 68.868 0.001 0.000 0.968 674 T HN 0.834 nan 8.240 nan 0.000 0.530 675 G N 2.845 111.668 108.800 0.038 0.000 2.189 675 G HA2 -0.276 3.632 3.960 -0.088 0.000 0.267 675 G HA3 -0.276 3.632 3.960 -0.088 0.000 0.267 675 G C -0.017 174.912 174.900 0.050 0.000 0.975 675 G CA 0.417 45.537 45.100 0.033 0.000 0.644 675 G HN 0.878 nan 8.290 nan 0.000 0.537 676 E N 0.408 120.668 120.200 0.101 0.000 2.259 676 E HA 0.468 4.765 4.350 -0.088 0.000 0.281 676 E C 0.192 176.844 176.600 0.087 0.000 1.037 676 E CA -0.687 55.787 56.400 0.124 0.000 0.854 676 E CB 0.964 30.786 29.700 0.203 0.000 1.051 676 E HN 0.112 nan 8.360 nan 0.000 0.409 677 V N 4.105 124.024 119.914 0.009 0.000 2.461 677 V HA 0.342 4.409 4.120 -0.088 0.000 0.275 677 V C 0.067 176.093 176.094 -0.113 0.000 1.047 677 V CA -0.095 62.171 62.300 -0.055 0.000 0.955 677 V CB 1.021 32.828 31.823 -0.027 0.000 0.988 677 V HN 0.655 nan 8.190 nan 0.000 0.471 678 S N 5.402 120.965 115.700 -0.229 0.000 2.550 678 S HA 0.590 5.008 4.470 -0.088 0.000 0.270 678 S C -2.549 171.949 174.600 -0.170 0.000 1.145 678 S CA -0.987 57.053 58.200 -0.266 0.000 0.852 678 S CB 2.471 65.281 63.200 -0.649 0.000 1.119 678 S HN 0.457 nan 8.310 nan 0.000 0.465 679 P HA 0.267 nan 4.420 nan 0.000 0.245 679 P C 0.558 177.839 177.300 -0.031 0.000 1.212 679 P CA 0.381 63.491 63.100 0.017 0.000 0.774 679 P CB 0.010 31.758 31.700 0.081 0.000 0.999 680 L N -1.982 119.197 121.223 -0.074 0.000 2.731 680 L HA 0.269 4.556 4.340 -0.088 0.000 0.240 680 L C 0.560 177.489 176.870 0.100 0.000 1.120 680 L CA -0.193 54.656 54.840 0.016 0.000 0.913 680 L CB -0.205 41.877 42.059 0.038 0.000 1.213 680 L HN 0.194 nan 8.230 nan 0.000 0.515 681 H N -2.500 116.585 119.070 0.024 0.000 2.932 681 H HA 0.371 4.874 4.556 -0.089 0.000 0.307 681 H C -0.040 175.257 175.328 -0.051 0.000 1.391 681 H CA -1.232 54.819 56.048 0.005 0.000 1.130 681 H CB 0.751 30.514 29.762 0.001 0.000 1.836 681 H HN -0.043 nan 8.280 nan 0.000 0.522 682 R N 0.197 120.773 120.500 0.128 0.000 2.508 682 R HA 0.411 4.699 4.340 -0.088 0.000 0.300 682 R C 0.505 176.855 176.300 0.083 0.000 0.970 682 R CA -0.033 56.047 56.100 -0.033 0.000 1.102 682 R CB 0.232 30.389 30.300 -0.239 0.000 1.246 682 R HN 1.103 nan 8.270 nan 0.000 0.539 683 G N 1.338 110.347 108.800 0.348 0.000 2.179 683 G HA2 -0.356 3.551 3.960 -0.088 0.000 0.257 683 G HA3 -0.356 3.551 3.960 -0.088 0.000 0.257 683 G C 0.112 175.055 174.900 0.072 0.000 1.010 683 G CA 0.952 46.169 45.100 0.196 0.000 0.736 683 G HN 0.710 nan 8.290 nan 0.000 0.513 684 T N -3.349 111.239 114.554 0.058 0.000 2.858 684 T HA 0.620 4.918 4.350 -0.088 0.000 0.285 684 T C 0.871 175.594 174.700 0.039 0.000 1.052 684 T CA 0.119 62.251 62.100 0.053 0.000 1.009 684 T CB 1.613 70.542 68.868 0.102 0.000 1.241 684 T HN 0.443 nan 8.240 nan 0.000 0.542 685 N N -0.537 118.188 118.700 0.041 0.000 2.270 685 N HA 0.053 4.741 4.740 -0.088 0.000 0.198 685 N C -0.718 174.814 175.510 0.037 0.000 1.117 685 N CA -0.320 52.743 53.050 0.022 0.000 0.845 685 N CB -0.219 38.274 38.487 0.010 0.000 0.980 685 N HN 0.607 nan 8.380 nan 0.000 0.486 686 D N 2.859 123.305 120.400 0.078 0.000 2.414 686 D HA 0.110 4.697 4.640 -0.088 0.000 0.242 686 D C -2.061 174.273 176.300 0.057 0.000 1.129 686 D CA -0.655 53.393 54.000 0.080 0.000 0.885 686 D CB 1.071 41.962 40.800 0.152 0.000 1.198 686 D HN 0.222 nan 8.370 nan 0.000 0.437 687 P HA -0.017 nan 4.420 nan 0.000 0.271 687 P C -0.209 177.081 177.300 -0.016 0.000 1.233 687 P CA -0.316 62.802 63.100 0.030 0.000 0.789 687 P CB 0.563 32.300 31.700 0.062 0.000 0.951 688 D N 0.300 120.652 120.400 -0.079 0.000 2.583 688 D HA -0.133 4.455 4.640 -0.088 0.000 0.232 688 D C 0.531 176.663 176.300 -0.280 0.000 1.128 688 D CA 0.899 54.676 54.000 -0.372 0.000 0.859 688 D CB -0.211 40.371 40.800 -0.363 0.000 1.169 688 D HN 0.536 nan 8.370 nan 0.000 0.481 689 W N -0.226 121.029 121.300 -0.076 0.000 2.869 689 W HA -0.340 4.266 4.660 -0.090 0.000 0.285 689 W C 1.617 177.972 176.519 -0.274 0.000 1.098 689 W CA 0.183 57.410 57.345 -0.197 0.000 0.571 689 W CB -2.024 27.268 29.460 -0.281 0.000 2.131 689 W HN 0.562 nan 8.180 nan 0.000 1.367 690 A N -0.360 122.509 122.820 0.083 0.000 1.908 690 A HA -0.092 4.176 4.320 -0.088 0.000 0.218 690 A C 1.503 179.163 177.584 0.127 0.000 1.181 690 A CA 1.931 54.026 52.037 0.098 0.000 0.627 690 A CB -0.808 18.227 19.000 0.058 0.000 0.818 690 A HN 0.318 nan 8.150 nan 0.000 0.445 691 F N 0.607 120.605 119.950 0.080 0.000 2.146 691 F HA -0.106 4.362 4.527 -0.099 0.000 0.298 691 F C 2.843 178.911 175.800 0.446 0.000 1.096 691 F CA 1.468 59.568 58.000 0.167 0.000 1.275 691 F CB -0.614 38.268 39.000 -0.196 0.000 1.008 691 F HN 0.128 nan 8.300 nan 0.000 0.480 692 S N -0.910 115.195 115.700 0.674 0.000 2.365 692 S HA -0.278 4.139 4.470 -0.088 0.000 0.225 692 S C 1.769 176.692 174.600 0.538 0.000 1.039 692 S CA 1.862 60.486 58.200 0.706 0.000 1.033 692 S CB -0.803 62.737 63.200 0.567 0.000 0.887 692 S HN 0.539 nan 8.310 nan 0.000 0.447 693 H N -0.359 118.957 119.070 0.410 0.000 2.389 693 H HA 0.016 4.520 4.556 -0.088 0.000 0.299 693 H C 2.128 177.581 175.328 0.207 0.000 1.081 693 H CA 1.036 57.254 56.048 0.284 0.000 1.345 693 H CB -0.040 29.865 29.762 0.238 0.000 1.393 693 H HN 0.155 nan 8.280 nan 0.000 0.520 694 V N 0.514 120.611 119.914 0.305 0.000 2.307 694 V HA -0.242 3.825 4.120 -0.088 0.000 0.245 694 V C 1.881 178.038 176.094 0.105 0.000 1.045 694 V CA 1.661 64.054 62.300 0.156 0.000 1.024 694 V CB -0.534 31.325 31.823 0.059 0.000 0.651 694 V HN 0.297 nan 8.190 nan 0.000 0.449 695 F N -0.175 119.733 119.950 -0.069 0.000 2.216 695 F HA -0.126 4.346 4.527 -0.091 0.000 0.300 695 F C 2.289 177.847 175.800 -0.404 0.000 1.085 695 F CA 1.232 58.970 58.000 -0.436 0.000 1.326 695 F CB -0.750 37.530 39.000 -1.200 0.000 1.027 695 F HN -0.071 nan 8.300 nan 0.000 0.497 696 V N 0.147 120.088 119.914 0.045 0.000 2.568 696 V HA -0.318 3.749 4.120 -0.088 0.000 0.253 696 V C 2.161 178.374 176.094 0.199 0.000 1.072 696 V CA 1.694 64.129 62.300 0.224 0.000 1.084 696 V CB -0.642 31.402 31.823 0.368 0.000 0.676 696 V HN 0.320 nan 8.190 nan 0.000 0.469 697 K N -0.598 119.888 120.400 0.142 0.000 2.152 697 K HA -0.222 4.045 4.320 -0.088 0.000 0.206 697 K C 2.023 178.668 176.600 0.075 0.000 1.048 697 K CA 1.781 58.122 56.287 0.090 0.000 0.933 697 K CB -0.382 32.142 32.500 0.040 0.000 0.721 697 K HN 0.504 nan 8.250 nan 0.000 0.447 698 F N 1.736 121.669 119.950 -0.028 0.000 2.095 698 F HA -0.212 4.267 4.527 -0.080 0.000 0.298 698 F C 2.053 177.950 175.800 0.160 0.000 1.104 698 F CA 1.598 59.614 58.000 0.026 0.000 1.232 698 F CB -0.139 38.878 39.000 0.029 0.000 0.987 698 F HN -0.091 nan 8.300 nan 0.000 0.475 699 M N -0.110 119.552 119.600 0.103 0.000 2.175 699 M HA -0.168 4.259 4.480 -0.088 0.000 0.264 699 M C 2.037 178.426 176.300 0.150 0.000 1.063 699 M CA 1.689 57.037 55.300 0.079 0.000 1.119 699 M CB -0.605 32.008 32.600 0.021 0.000 1.377 699 M HN 0.200 nan 8.290 nan 0.000 0.415 700 E N 0.686 120.983 120.200 0.162 0.000 2.153 700 E HA -0.161 4.137 4.350 -0.088 0.000 0.194 700 E C 2.048 178.620 176.600 -0.047 0.000 0.988 700 E CA 1.172 57.659 56.400 0.144 0.000 0.811 700 E CB -0.174 29.608 29.700 0.135 0.000 0.746 700 E HN 0.503 nan 8.360 nan 0.000 0.466 701 A N 0.533 123.198 122.820 -0.257 0.000 2.024 701 A HA -0.135 4.133 4.320 -0.088 0.000 0.220 701 A C 1.317 178.518 177.584 -0.639 0.000 1.164 701 A CA 1.057 52.757 52.037 -0.562 0.000 0.643 701 A CB -0.389 18.043 19.000 -0.946 0.000 0.806 701 A HN 0.225 nan 8.150 nan 0.000 0.451 702 F N -1.303 118.570 119.950 -0.127 0.000 2.850 702 F HA 0.456 4.927 4.527 -0.092 0.000 0.306 702 F C 1.531 177.352 175.800 0.035 0.000 1.162 702 F CA 0.462 58.416 58.000 -0.077 0.000 1.327 702 F CB 0.623 39.543 39.000 -0.133 0.000 0.953 702 F HN 0.312 nan 8.300 nan 0.000 0.507 703 G N -0.386 108.507 108.800 0.155 0.000 2.218 703 G HA2 -0.332 3.576 3.960 -0.088 0.000 0.216 703 G HA3 -0.332 3.576 3.960 -0.088 0.000 0.216 703 G C 0.020 175.030 174.900 0.183 0.000 0.994 703 G CA -0.540 44.647 45.100 0.146 0.000 0.637 703 G HN 0.342 nan 8.290 nan 0.000 0.505 704 Y N 1.981 122.351 120.300 0.117 0.000 2.511 704 Y HA 0.527 5.025 4.550 -0.086 0.000 0.332 704 Y C 0.390 176.368 175.900 0.130 0.000 1.177 704 Y CA 1.128 59.318 58.100 0.150 0.000 1.422 704 Y CB 1.228 39.809 38.460 0.203 0.000 1.271 704 Y HN 0.203 nan 8.280 nan 0.000 0.550 705 T N 7.644 121.884 114.554 -0.523 0.000 2.993 705 T HA 0.520 4.818 4.350 -0.088 0.000 0.312 705 T C -1.875 172.517 174.700 -0.514 0.000 1.115 705 T CA -0.466 61.393 62.100 -0.401 0.000 1.027 705 T CB 0.318 69.095 68.868 -0.152 0.000 1.116 705 T HN 0.561 nan 8.240 nan 0.000 0.464 706 F N 0.000 119.660 119.950 -0.484 0.000 2.286 706 F HA 0.000 4.474 4.527 -0.088 0.000 0.279 706 F CA 0.000 57.813 58.000 -0.312 0.000 1.383 706 F CB 0.000 38.854 39.000 -0.243 0.000 1.145 706 F HN 0.000 nan 8.300 nan 0.000 0.574