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 3a4w_1_A DATA FIRST_RESID 407 DATA SEQUENCE GPNANPIPEH FFAPYIDMSL SVHKPLVEYA KLTGTKYFTL AFILYSSVYN DATA SEQUENCE GPAWAGSIPL EKFVDEVREL REIGGEVIIA FGGAVGPYLC QQASTPEQLA DATA SEQUENCE EWYIKVIDTY NATYLDFDIA AGIDADKLAD ALLIVQRERP WVKFSFTLPS DATA SEQUENCE DPGIGLAGGY GIIETMAKKG VRVDRVNPMT MDYYWTPSNA ENAIKVAENV DATA SEQUENCE FRQLKQIYPE KSDEEIWKMI GLTPMIGVND DKSVFTLEDA QQLVDWAIQH DATA SEQUENCE KIGSLAFWSV DRDHPGPTGE VSPLHRGTND PDWAFSHVFV KFMEAFGYTF DATA SEQUENCE S 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 3.906 3.960 -0.089 0.000 0.244 407 G C 0.000 174.894 174.900 -0.010 0.000 0.946 407 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 408 P HA -0.207 nan 4.420 nan 0.000 0.221 408 P C 1.237 178.537 177.300 0.000 0.000 1.160 408 P CA 2.198 65.290 63.100 -0.013 0.000 0.933 408 P CB 0.197 31.882 31.700 -0.026 0.000 0.793 409 N N -2.394 116.308 118.700 0.003 0.000 2.684 409 N HA 0.225 4.911 4.740 -0.089 0.000 0.220 409 N C 0.322 175.854 175.510 0.036 0.000 1.037 409 N CA 0.047 53.111 53.050 0.023 0.000 0.975 409 N CB -0.131 38.374 38.487 0.029 0.000 1.426 409 N HN -0.031 nan 8.380 nan 0.000 0.450 410 A N 1.150 123.991 122.820 0.036 0.000 2.531 410 A HA 0.178 4.444 4.320 -0.089 0.000 0.236 410 A C -0.335 177.277 177.584 0.047 0.000 1.062 410 A CA 0.260 52.329 52.037 0.054 0.000 0.760 410 A CB 0.039 19.076 19.000 0.062 0.000 0.995 410 A HN 0.301 nan 8.150 nan 0.000 0.501 411 N N 1.500 120.239 118.700 0.065 0.000 2.404 411 N HA 0.574 5.260 4.740 -0.089 0.000 0.297 411 N C -2.826 172.724 175.510 0.067 0.000 1.163 411 N CA -1.307 51.786 53.050 0.072 0.000 0.864 411 N CB 1.335 39.882 38.487 0.100 0.000 1.247 411 N HN 0.474 nan 8.380 nan 0.000 0.510 412 P HA 0.290 nan 4.420 nan 0.000 0.275 412 P C -0.416 176.876 177.300 -0.014 0.000 1.227 412 P CA 0.027 63.143 63.100 0.027 0.000 0.781 412 P CB 0.937 32.658 31.700 0.035 0.000 0.906 413 I N 4.512 125.000 120.570 -0.136 0.000 2.385 413 I HA 0.265 4.382 4.170 -0.089 0.000 0.294 413 I C -1.736 174.224 176.117 -0.261 0.000 0.988 413 I CA -2.455 58.595 61.300 -0.416 0.000 1.265 413 I CB 1.137 38.816 38.000 -0.536 0.000 1.388 413 I HN 0.229 nan 8.210 nan 0.000 0.480 414 P HA 0.023 nan 4.420 nan 0.000 0.270 414 P C 0.403 177.722 177.300 0.032 0.000 1.223 414 P CA -0.160 62.917 63.100 -0.038 0.000 0.785 414 P CB 0.751 32.477 31.700 0.043 0.000 0.923 415 E N 0.697 120.887 120.200 -0.017 0.000 2.118 415 E HA -0.190 4.106 4.350 -0.089 0.000 0.195 415 E C 0.088 176.494 176.600 -0.324 0.000 0.992 415 E CA 1.571 57.874 56.400 -0.163 0.000 0.804 415 E CB -0.149 29.391 29.700 -0.268 0.000 0.741 415 E HN 0.434 nan 8.360 nan 0.000 0.458 416 H N -0.312 118.719 119.070 -0.065 0.000 2.685 416 H HA 0.251 4.753 4.556 -0.090 0.000 0.307 416 H C -0.827 174.565 175.328 0.106 0.000 1.017 416 H CA -0.569 55.398 56.048 -0.135 0.000 1.237 416 H CB 0.117 29.425 29.762 -0.756 0.000 1.409 416 H HN 0.065 nan 8.280 nan 0.000 0.488 417 F N 1.490 121.624 119.950 0.308 0.000 2.579 417 F HA 0.603 5.080 4.527 -0.083 0.000 0.324 417 F C -1.503 174.531 175.800 0.390 0.000 1.058 417 F CA -1.670 56.429 58.000 0.165 0.000 0.944 417 F CB 1.446 40.342 39.000 -0.174 0.000 1.245 417 F HN 0.167 nan 8.300 nan 0.000 0.477 418 F N 2.702 122.855 119.950 0.338 0.000 2.445 418 F HA 0.788 5.262 4.527 -0.088 0.000 0.348 418 F C -1.138 174.714 175.800 0.086 0.000 1.125 418 F CA -1.777 56.341 58.000 0.196 0.000 0.983 418 F CB 1.307 40.435 39.000 0.214 0.000 1.198 418 F HN 0.861 nan 8.300 nan 0.000 0.436 419 A N 8.637 131.239 122.820 -0.363 0.000 3.030 419 A HA 0.535 4.801 4.320 -0.089 0.000 0.335 419 A C -2.938 174.212 177.584 -0.723 0.000 1.089 419 A CA -1.441 50.257 52.037 -0.564 0.000 0.807 419 A CB -0.176 18.666 19.000 -0.262 0.000 1.099 419 A HN 0.463 nan 8.150 nan 0.000 0.474 420 P HA 0.120 nan 4.420 nan 0.000 0.272 420 P C -0.832 176.139 177.300 -0.548 0.000 1.230 420 P CA 0.175 62.770 63.100 -0.842 0.000 0.788 420 P CB 0.548 31.479 31.700 -1.281 0.000 0.949 421 Y N 0.632 120.694 120.300 -0.397 0.000 2.359 421 Y HA 0.267 4.762 4.550 -0.091 0.000 0.330 421 Y C 1.000 176.521 175.900 -0.632 0.000 1.143 421 Y CA 0.393 58.242 58.100 -0.418 0.000 1.318 421 Y CB 0.248 38.538 38.460 -0.283 0.000 1.234 421 Y HN 0.113 nan 8.280 nan 0.000 0.522 422 I N 3.245 123.508 120.570 -0.513 0.000 2.389 422 I HA 0.137 4.254 4.170 -0.089 0.000 0.288 422 I C -0.626 175.163 176.117 -0.547 0.000 0.999 422 I CA -0.924 60.005 61.300 -0.619 0.000 1.129 422 I CB 1.443 39.014 38.000 -0.716 0.000 1.288 422 I HN 0.503 nan 8.210 nan 0.000 0.444 423 D N 7.486 127.585 120.400 -0.502 0.000 2.359 423 D HA 0.101 4.688 4.640 -0.089 0.000 0.250 423 D C 0.981 177.092 176.300 -0.315 0.000 1.264 423 D CA -0.143 53.684 54.000 -0.289 0.000 0.911 423 D CB 0.900 41.657 40.800 -0.072 0.000 1.056 423 D HN 0.352 nan 8.370 nan 0.000 0.499 424 M N 2.121 121.427 119.600 -0.490 0.000 2.460 424 M HA -0.126 4.301 4.480 -0.089 0.000 0.263 424 M C 1.858 177.818 176.300 -0.567 0.000 1.071 424 M CA 0.654 55.395 55.300 -0.931 0.000 1.096 424 M CB -1.043 30.620 32.600 -1.561 0.000 1.408 424 M HN 0.420 nan 8.290 nan 0.000 0.463 425 S N -0.381 115.215 115.700 -0.174 0.000 2.562 425 S HA 0.150 4.566 4.470 -0.089 0.000 0.221 425 S C 0.815 175.436 174.600 0.036 0.000 0.975 425 S CA -0.293 57.917 58.200 0.017 0.000 0.918 425 S CB -0.530 62.742 63.200 0.121 0.000 0.772 425 S HN 0.390 nan 8.310 nan 0.000 0.531 426 L N 2.798 124.028 121.223 0.012 0.000 2.426 426 L HA 0.198 4.484 4.340 -0.089 0.000 0.271 426 L C 1.821 178.745 176.870 0.090 0.000 1.169 426 L CA -0.170 54.705 54.840 0.059 0.000 0.836 426 L CB 0.566 42.659 42.059 0.056 0.000 1.112 426 L HN 0.344 nan 8.230 nan 0.000 0.465 427 S N 0.965 116.713 115.700 0.080 0.000 2.447 427 S HA -0.118 4.298 4.470 -0.089 0.000 0.233 427 S C 1.455 176.106 174.600 0.085 0.000 1.006 427 S CA 0.773 59.021 58.200 0.080 0.000 0.957 427 S CB -0.485 62.749 63.200 0.057 0.000 0.773 427 S HN 0.643 nan 8.310 nan 0.000 0.507 428 V N -0.899 119.066 119.914 0.085 0.000 3.380 428 V HA 0.151 4.218 4.120 -0.089 0.000 0.268 428 V C 0.944 177.099 176.094 0.102 0.000 1.168 428 V CA 0.371 62.715 62.300 0.074 0.000 1.156 428 V CB -2.018 29.842 31.823 0.062 0.000 0.785 428 V HN 0.550 nan 8.190 nan 0.000 0.487 429 H N 2.790 121.887 119.070 0.044 0.000 3.157 429 H HA 0.211 4.713 4.556 -0.090 0.000 0.299 429 H C 0.409 175.721 175.328 -0.028 0.000 0.961 429 H CA 0.651 56.732 56.048 0.055 0.000 1.428 429 H CB 0.197 29.963 29.762 0.007 0.000 1.459 429 H HN 0.555 nan 8.280 nan 0.000 0.566 430 K N 6.155 126.134 120.400 -0.701 0.000 2.106 430 K HA 0.315 4.581 4.320 -0.089 0.000 0.246 430 K C -2.474 173.559 176.600 -0.945 0.000 0.987 430 K CA -1.969 53.812 56.287 -0.844 0.000 0.904 430 K CB 0.723 32.529 32.500 -1.156 0.000 1.071 430 K HN 0.496 nan 8.250 nan 0.000 0.453 431 P HA -0.030 nan 4.420 nan 0.000 0.266 431 P C 0.528 177.629 177.300 -0.332 0.000 1.195 431 P CA 0.182 63.096 63.100 -0.311 0.000 0.768 431 P CB 0.414 32.009 31.700 -0.175 0.000 0.838 432 L N 2.754 123.890 121.223 -0.144 0.000 2.079 432 L HA -0.201 4.085 4.340 -0.089 0.000 0.210 432 L C 2.273 179.121 176.870 -0.036 0.000 1.081 432 L CA 1.581 56.364 54.840 -0.095 0.000 0.752 432 L CB -1.048 40.987 42.059 -0.040 0.000 0.896 432 L HN 0.298 nan 8.230 nan 0.000 0.433 433 V N -2.586 117.310 119.914 -0.029 0.000 2.490 433 V HA -0.261 3.805 4.120 -0.089 0.000 0.250 433 V C 2.227 178.308 176.094 -0.022 0.000 1.061 433 V CA 1.987 64.291 62.300 0.007 0.000 1.064 433 V CB -0.751 31.080 31.823 0.013 0.000 0.670 433 V HN 0.529 nan 8.190 nan 0.000 0.461 434 E N -0.299 119.818 120.200 -0.138 0.000 2.072 434 E HA -0.187 4.110 4.350 -0.089 0.000 0.190 434 E C 2.104 178.560 176.600 -0.239 0.000 0.982 434 E CA 1.413 57.692 56.400 -0.203 0.000 0.803 434 E CB -0.377 29.136 29.700 -0.312 0.000 0.755 434 E HN 0.754 nan 8.360 nan 0.000 0.453 435 Y N 0.307 120.448 120.300 -0.266 0.000 2.207 435 Y HA -0.239 4.258 4.550 -0.088 0.000 0.287 435 Y C 2.424 178.258 175.900 -0.110 0.000 1.156 435 Y CA 0.765 58.650 58.100 -0.358 0.000 1.182 435 Y CB -0.219 37.843 38.460 -0.662 0.000 0.979 435 Y HN 0.201 nan 8.280 nan 0.000 0.521 436 A N 0.325 123.276 122.820 0.218 0.000 1.883 436 A HA -0.262 4.005 4.320 -0.089 0.000 0.217 436 A C 2.046 179.721 177.584 0.152 0.000 1.186 436 A CA 2.085 54.198 52.037 0.126 0.000 0.624 436 A CB -0.543 18.430 19.000 -0.046 0.000 0.822 436 A HN 0.298 nan 8.150 nan 0.000 0.444 437 K N -0.269 120.246 120.400 0.192 0.000 2.063 437 K HA -0.019 4.248 4.320 -0.089 0.000 0.208 437 K C 1.795 178.441 176.600 0.076 0.000 1.048 437 K CA 1.401 57.820 56.287 0.219 0.000 0.928 437 K CB -0.409 32.141 32.500 0.083 0.000 0.713 437 K HN 0.525 nan 8.250 nan 0.000 0.442 438 L N -0.096 121.033 121.223 -0.157 0.000 2.095 438 L HA -0.101 4.185 4.340 -0.089 0.000 0.204 438 L C 2.367 178.970 176.870 -0.446 0.000 1.080 438 L CA 1.549 56.093 54.840 -0.494 0.000 0.759 438 L CB -0.735 40.667 42.059 -1.095 0.000 0.914 438 L HN 0.353 nan 8.230 nan 0.000 0.439 439 T N -3.889 110.488 114.554 -0.294 0.000 3.014 439 T HA 0.131 4.427 4.350 -0.089 0.000 0.263 439 T C 1.609 176.516 174.700 0.345 0.000 1.078 439 T CA 0.727 62.844 62.100 0.028 0.000 1.135 439 T CB 0.299 69.240 68.868 0.121 0.000 0.895 439 T HN 0.459 nan 8.240 nan 0.000 0.480 440 G N 0.531 109.508 108.800 0.294 0.000 2.199 440 G HA2 -0.225 3.681 3.960 -0.089 0.000 0.254 440 G HA3 -0.225 3.681 3.960 -0.089 0.000 0.254 440 G C 0.241 175.281 174.900 0.235 0.000 0.982 440 G CA 0.392 45.729 45.100 0.396 0.000 0.632 440 G HN 0.949 nan 8.290 nan 0.000 0.529 441 T N 0.278 114.821 114.554 -0.018 0.000 2.824 441 T HA 0.578 4.874 4.350 -0.089 0.000 0.280 441 T C 1.089 175.301 174.700 -0.813 0.000 0.995 441 T CA 0.177 62.061 62.100 -0.361 0.000 1.009 441 T CB 0.901 69.527 68.868 -0.405 0.000 0.955 441 T HN 0.458 nan 8.240 nan 0.000 0.452 442 K N 3.477 123.245 120.400 -1.054 0.000 2.493 442 K HA 0.198 4.464 4.320 -0.089 0.000 0.207 442 K C -0.970 174.841 176.600 -1.314 0.000 1.033 442 K CA -0.423 55.195 56.287 -1.114 0.000 1.161 442 K CB 0.037 31.947 32.500 -0.983 0.000 0.873 442 K HN 0.544 nan 8.250 nan 0.000 0.491 443 Y N 0.405 120.140 120.300 -0.942 0.000 2.376 443 Y HA 0.498 4.994 4.550 -0.090 0.000 0.340 443 Y C -0.559 174.613 175.900 -1.213 0.000 0.965 443 Y CA -1.288 56.328 58.100 -0.807 0.000 1.078 443 Y CB 1.236 39.367 38.460 -0.548 0.000 1.193 443 Y HN -0.132 nan 8.280 nan 0.000 0.452 444 F N -0.039 119.738 119.950 -0.288 0.000 2.599 444 F HA 0.537 5.010 4.527 -0.091 0.000 0.311 444 F C -0.297 175.233 175.800 -0.451 0.000 1.076 444 F CA -1.123 56.616 58.000 -0.435 0.000 0.937 444 F CB 2.399 41.145 39.000 -0.423 0.000 1.282 444 F HN 0.209 nan 8.300 nan 0.000 0.460 445 T N 3.769 118.086 114.554 -0.395 0.000 2.743 445 T HA 0.498 4.795 4.350 -0.089 0.000 0.292 445 T C -0.365 174.077 174.700 -0.431 0.000 0.972 445 T CA -0.524 61.258 62.100 -0.530 0.000 0.967 445 T CB 0.327 68.578 68.868 -1.028 0.000 0.926 445 T HN 0.268 nan 8.240 nan 0.000 0.459 446 L N 3.173 124.212 121.223 -0.306 0.000 2.265 446 L HA 0.692 4.978 4.340 -0.089 0.000 0.288 446 L C 0.423 177.207 176.870 -0.143 0.000 1.058 446 L CA -0.797 53.865 54.840 -0.296 0.000 0.809 446 L CB 0.686 42.568 42.059 -0.294 0.000 1.179 446 L HN 0.641 nan 8.230 nan 0.000 0.429 447 A N 4.156 126.817 122.820 -0.265 0.000 2.355 447 A HA 0.880 5.147 4.320 -0.089 0.000 0.324 447 A C -1.173 176.348 177.584 -0.105 0.000 1.117 447 A CA -0.369 51.387 52.037 -0.468 0.000 0.785 447 A CB 1.080 19.370 19.000 -1.183 0.000 1.254 447 A HN 0.551 nan 8.150 nan 0.000 0.453 448 F N 1.276 121.428 119.950 0.337 0.000 2.563 448 F HA 0.493 4.965 4.527 -0.092 0.000 0.316 448 F C 0.053 175.834 175.800 -0.032 0.000 1.076 448 F CA -0.878 57.206 58.000 0.141 0.000 0.921 448 F CB 1.804 40.870 39.000 0.110 0.000 1.209 448 F HN 0.283 nan 8.300 nan 0.000 0.462 449 I N 4.151 124.614 120.570 -0.179 0.000 2.371 449 I HA 0.358 4.474 4.170 -0.089 0.000 0.290 449 I C -0.162 175.957 176.117 0.004 0.000 1.028 449 I CA -0.078 60.996 61.300 -0.376 0.000 1.345 449 I CB 0.543 38.089 38.000 -0.756 0.000 1.407 449 I HN 0.456 nan 8.210 nan 0.000 0.501 450 L N 5.521 126.759 121.223 0.026 0.000 2.277 450 L HA 0.406 4.692 4.340 -0.089 0.000 0.254 450 L C -0.772 176.132 176.870 0.056 0.000 1.044 450 L CA -1.134 53.785 54.840 0.132 0.000 0.842 450 L CB 1.825 43.983 42.059 0.164 0.000 1.422 450 L HN 0.336 nan 8.230 nan 0.000 0.422 451 Y N 0.843 121.131 120.300 -0.019 0.000 2.436 451 Y HA 0.239 4.735 4.550 -0.090 0.000 0.336 451 Y C 0.252 176.102 175.900 -0.083 0.000 1.049 451 Y CA 0.056 58.064 58.100 -0.154 0.000 1.294 451 Y CB 1.170 39.550 38.460 -0.133 0.000 1.179 451 Y HN 0.413 nan 8.280 nan 0.000 0.520 452 S N 3.978 119.163 115.700 -0.859 0.000 2.429 452 S HA 0.233 4.649 4.470 -0.089 0.000 0.302 452 S C 0.925 174.897 174.600 -1.047 0.000 1.115 452 S CA -0.151 57.663 58.200 -0.643 0.000 1.095 452 S CB 0.527 63.610 63.200 -0.195 0.000 0.987 452 S HN 0.903 nan 8.310 nan 0.000 0.474 453 S N 4.588 119.944 115.700 -0.574 0.000 2.383 453 S HA -0.092 4.324 4.470 -0.089 0.000 0.227 453 S C 1.747 176.225 174.600 -0.203 0.000 1.026 453 S CA 1.217 59.274 58.200 -0.238 0.000 0.981 453 S CB -0.720 62.494 63.200 0.024 0.000 0.818 453 S HN 0.570 nan 8.310 nan 0.000 0.472 454 V N 0.562 120.318 119.914 -0.264 0.000 2.343 454 V HA -0.156 3.910 4.120 -0.089 0.000 0.247 454 V C 1.987 177.815 176.094 -0.444 0.000 1.051 454 V CA 1.780 63.860 62.300 -0.367 0.000 1.036 454 V CB -0.939 30.577 31.823 -0.511 0.000 0.654 454 V HN 0.610 nan 8.190 nan 0.000 0.451 455 Y N -0.854 119.343 120.300 -0.172 0.000 2.457 455 Y HA 0.238 4.734 4.550 -0.090 0.000 0.263 455 Y C 1.357 177.175 175.900 -0.137 0.000 1.164 455 Y CA 0.130 58.146 58.100 -0.140 0.000 1.274 455 Y CB -0.160 38.208 38.460 -0.154 0.000 1.097 455 Y HN 0.375 nan 8.280 nan 0.000 0.523 456 N N 0.956 119.601 118.700 -0.092 0.000 2.707 456 N HA -0.151 4.535 4.740 -0.089 0.000 0.253 456 N C -0.293 175.237 175.510 0.032 0.000 0.998 456 N CA 1.199 54.279 53.050 0.049 0.000 0.751 456 N CB -0.965 37.667 38.487 0.241 0.000 0.920 456 N HN 0.670 nan 8.380 nan 0.000 0.539 457 G N -1.470 107.060 108.800 -0.450 0.000 2.335 457 G HA2 0.363 4.269 3.960 -0.089 0.000 0.291 457 G HA3 0.363 4.269 3.960 -0.089 0.000 0.291 457 G C -3.381 171.115 174.900 -0.674 0.000 1.261 457 G CA -0.491 44.117 45.100 -0.821 0.000 0.871 457 G HN 0.126 nan 8.290 nan 0.000 0.491 458 P HA 0.513 nan 4.420 nan 0.000 0.271 458 P C -0.463 176.663 177.300 -0.290 0.000 1.216 458 P CA 0.332 63.243 63.100 -0.316 0.000 0.776 458 P CB 1.600 33.217 31.700 -0.139 0.000 0.881 459 A N 2.811 125.461 122.820 -0.284 0.000 2.604 459 A HA 0.505 4.771 4.320 -0.089 0.000 0.295 459 A C -1.677 175.766 177.584 -0.235 0.000 1.067 459 A CA -0.797 51.090 52.037 -0.250 0.000 0.683 459 A CB 0.584 19.540 19.000 -0.074 0.000 1.281 459 A HN 0.388 nan 8.150 nan 0.000 0.407 460 W N 0.820 122.142 121.300 0.038 0.000 2.251 460 W HA 0.401 5.006 4.660 -0.091 0.000 0.327 460 W C 1.245 177.819 176.519 0.092 0.000 1.361 460 W CA 1.564 58.955 57.345 0.075 0.000 1.234 460 W CB 0.527 30.077 29.460 0.151 0.000 1.212 460 W HN 1.859 nan 8.180 nan 0.000 0.557 461 A N 3.111 126.126 122.820 0.324 0.000 2.829 461 A HA -0.086 4.180 4.320 -0.089 0.000 0.267 461 A C 1.648 179.333 177.584 0.169 0.000 1.370 461 A CA 1.848 54.038 52.037 0.255 0.000 0.900 461 A CB -1.963 17.182 19.000 0.242 0.000 1.044 461 A HN 2.238 nan 8.150 nan 0.000 0.691 462 G N -2.573 106.298 108.800 0.119 0.000 2.153 462 G HA2 -0.016 3.890 3.960 -0.089 0.000 0.252 462 G HA3 -0.016 3.890 3.960 -0.089 0.000 0.252 462 G C 1.020 175.949 174.900 0.047 0.000 0.994 462 G CA 1.783 46.913 45.100 0.051 0.000 0.698 462 G HN 2.513 nan 8.290 nan 0.000 0.521 463 S N -2.076 113.692 115.700 0.114 0.000 2.483 463 S HA 0.414 4.830 4.470 -0.089 0.000 0.280 463 S C 0.311 175.053 174.600 0.238 0.000 1.059 463 S CA 0.274 58.563 58.200 0.148 0.000 1.359 463 S CB 0.398 63.660 63.200 0.103 0.000 1.171 463 S HN 0.552 nan 8.310 nan 0.000 0.625 464 I N 3.217 123.922 120.570 0.226 0.000 2.377 464 I HA 0.478 4.594 4.170 -0.089 0.000 0.293 464 I C -2.746 173.458 176.117 0.147 0.000 0.987 464 I CA -2.693 58.738 61.300 0.219 0.000 1.185 464 I CB 1.666 39.829 38.000 0.272 0.000 1.341 464 I HN -0.090 nan 8.210 nan 0.000 0.455 465 P HA -0.100 nan 4.420 nan 0.000 0.261 465 P C 0.589 177.891 177.300 0.003 0.000 1.173 465 P CA -0.013 62.945 63.100 -0.237 0.000 0.760 465 P CB 0.521 32.108 31.700 -0.188 0.000 0.783 466 L N 4.970 126.134 121.223 -0.100 0.000 2.043 466 L HA -0.207 4.080 4.340 -0.089 0.000 0.212 466 L C 1.807 178.901 176.870 0.373 0.000 1.075 466 L CA 1.982 56.864 54.840 0.071 0.000 0.752 466 L CB -1.009 41.013 42.059 -0.061 0.000 0.891 466 L HN 0.436 nan 8.230 nan 0.000 0.432 467 E N -0.199 120.065 120.200 0.107 0.000 2.502 467 E HA -0.233 4.063 4.350 -0.089 0.000 0.194 467 E C 1.794 178.384 176.600 -0.017 0.000 1.062 467 E CA 0.474 56.887 56.400 0.021 0.000 0.867 467 E CB -0.510 29.145 29.700 -0.075 0.000 0.888 467 E HN 0.641 nan 8.360 nan 0.000 0.510 468 K N 0.596 120.945 120.400 -0.084 0.000 2.103 468 K HA -0.114 4.152 4.320 -0.089 0.000 0.207 468 K C 0.716 176.985 176.600 -0.551 0.000 1.048 468 K CA 1.336 57.340 56.287 -0.470 0.000 0.930 468 K CB -0.133 31.839 32.500 -0.879 0.000 0.716 468 K HN 0.157 nan 8.250 nan 0.000 0.444 469 F N -0.381 119.633 119.950 0.107 0.000 2.641 469 F HA 0.090 4.564 4.527 -0.088 0.000 0.302 469 F C 1.431 177.363 175.800 0.220 0.000 1.098 469 F CA -0.621 57.426 58.000 0.078 0.000 1.318 469 F CB 0.527 39.434 39.000 -0.154 0.000 1.035 469 F HN -0.215 nan 8.300 nan 0.000 0.551 470 V N 0.291 120.312 119.914 0.178 0.000 2.287 470 V HA -0.302 3.764 4.120 -0.089 0.000 0.248 470 V C 1.922 178.058 176.094 0.069 0.000 1.053 470 V CA 2.127 64.417 62.300 -0.017 0.000 1.027 470 V CB -0.298 31.379 31.823 -0.244 0.000 0.646 470 V HN 0.277 nan 8.190 nan 0.000 0.447 471 D N -0.376 120.055 120.400 0.051 0.000 2.144 471 D HA -0.156 4.430 4.640 -0.089 0.000 0.199 471 D C 2.221 178.572 176.300 0.085 0.000 0.984 471 D CA 1.148 55.178 54.000 0.050 0.000 0.834 471 D CB -0.189 40.626 40.800 0.024 0.000 0.955 471 D HN 0.559 nan 8.370 nan 0.000 0.465 472 E N 0.189 120.470 120.200 0.135 0.000 2.077 472 E HA -0.112 4.184 4.350 -0.089 0.000 0.193 472 E C 2.250 178.923 176.600 0.122 0.000 0.989 472 E CA 0.586 57.065 56.400 0.132 0.000 0.800 472 E CB 0.163 29.982 29.700 0.198 0.000 0.746 472 E HN 0.101 nan 8.360 nan 0.000 0.452 473 V N 1.164 121.183 119.914 0.174 0.000 2.358 473 V HA -0.238 3.828 4.120 -0.089 0.000 0.246 473 V C 2.427 178.594 176.094 0.121 0.000 1.047 473 V CA 1.709 64.112 62.300 0.170 0.000 1.035 473 V CB -0.508 31.492 31.823 0.295 0.000 0.658 473 V HN 0.214 nan 8.190 nan 0.000 0.452 474 R N 0.134 120.695 120.500 0.102 0.000 2.091 474 R HA -0.187 4.099 4.340 -0.089 0.000 0.238 474 R C 2.300 178.633 176.300 0.055 0.000 1.136 474 R CA 1.807 57.947 56.100 0.067 0.000 0.959 474 R CB -0.159 30.169 30.300 0.046 0.000 0.856 474 R HN 0.538 nan 8.270 nan 0.000 0.437 475 E N 0.641 120.872 120.200 0.052 0.000 2.106 475 E HA -0.199 4.098 4.350 -0.089 0.000 0.192 475 E C 2.024 178.650 176.600 0.042 0.000 0.984 475 E CA 0.781 57.205 56.400 0.040 0.000 0.806 475 E CB -0.260 29.459 29.700 0.032 0.000 0.750 475 E HN 0.267 nan 8.360 nan 0.000 0.458 476 L N 1.497 122.750 121.223 0.050 0.000 2.083 476 L HA -0.146 4.140 4.340 -0.089 0.000 0.209 476 L C 2.253 179.141 176.870 0.030 0.000 1.083 476 L CA 1.644 56.510 54.840 0.042 0.000 0.752 476 L CB -0.194 41.902 42.059 0.061 0.000 0.899 476 L HN -0.089 nan 8.230 nan 0.000 0.433 477 R N -0.438 120.090 120.500 0.046 0.000 2.148 477 R HA -0.125 4.162 4.340 -0.089 0.000 0.227 477 R C 2.022 178.345 176.300 0.040 0.000 1.103 477 R CA 1.337 57.464 56.100 0.046 0.000 0.983 477 R CB -0.271 30.064 30.300 0.058 0.000 0.874 477 R HN 0.545 nan 8.270 nan 0.000 0.451 478 E N 0.692 120.915 120.200 0.038 0.000 2.265 478 E HA -0.160 4.136 4.350 -0.089 0.000 0.196 478 E C 1.515 178.139 176.600 0.042 0.000 0.996 478 E CA 1.007 57.428 56.400 0.035 0.000 0.832 478 E CB -0.014 29.705 29.700 0.030 0.000 0.756 478 E HN 0.524 nan 8.360 nan 0.000 0.491 479 I N -4.169 116.430 120.570 0.049 0.000 3.904 479 I HA 0.413 4.530 4.170 -0.089 0.000 0.333 479 I C 1.028 177.182 176.117 0.062 0.000 1.361 479 I CA 0.227 61.573 61.300 0.077 0.000 1.116 479 I CB 0.472 38.554 38.000 0.136 0.000 1.028 479 I HN 0.041 nan 8.210 nan 0.000 0.398 480 G N 0.983 109.807 108.800 0.039 0.000 2.157 480 G HA2 -0.212 3.695 3.960 -0.089 0.000 0.248 480 G HA3 -0.212 3.695 3.960 -0.089 0.000 0.248 480 G C 0.568 175.477 174.900 0.014 0.000 0.979 480 G CA -0.191 44.938 45.100 0.047 0.000 0.650 480 G HN 0.849 nan 8.290 nan 0.000 0.529 481 G N -0.901 107.859 108.800 -0.066 0.000 2.616 481 G HA2 0.613 4.519 3.960 -0.089 0.000 0.268 481 G HA3 0.613 4.519 3.960 -0.089 0.000 0.268 481 G C -0.240 174.663 174.900 0.005 0.000 1.213 481 G CA 0.757 45.750 45.100 -0.180 0.000 0.926 481 G HN 0.661 nan 8.290 nan 0.000 0.523 482 E N -2.097 118.133 120.200 0.050 0.000 2.423 482 E HA 0.514 4.810 4.350 -0.089 0.000 0.280 482 E C -0.811 175.822 176.600 0.055 0.000 1.030 482 E CA -0.533 55.932 56.400 0.109 0.000 0.812 482 E CB 1.895 31.684 29.700 0.148 0.000 1.313 482 E HN 0.879 nan 8.360 nan 0.000 0.456 483 V N -0.439 119.487 119.914 0.019 0.000 3.074 483 V HA 0.739 4.805 4.120 -0.089 0.000 0.314 483 V C -0.408 175.628 176.094 -0.097 0.000 1.117 483 V CA -0.806 61.466 62.300 -0.047 0.000 1.014 483 V CB 1.758 33.567 31.823 -0.025 0.000 1.057 483 V HN 0.667 nan 8.190 nan 0.000 0.438 484 I N 3.084 123.541 120.570 -0.189 0.000 2.433 484 I HA 0.476 4.592 4.170 -0.089 0.000 0.292 484 I C -0.873 175.128 176.117 -0.194 0.000 1.001 484 I CA -0.704 60.471 61.300 -0.209 0.000 1.119 484 I CB 1.941 39.702 38.000 -0.399 0.000 1.289 484 I HN 0.428 nan 8.210 nan 0.000 0.438 485 I N 5.144 125.620 120.570 -0.156 0.000 2.331 485 I HA 0.444 4.560 4.170 -0.089 0.000 0.292 485 I C 0.515 176.432 176.117 -0.334 0.000 0.998 485 I CA -0.310 60.844 61.300 -0.245 0.000 1.267 485 I CB 1.204 39.029 38.000 -0.291 0.000 1.386 485 I HN 0.551 nan 8.210 nan 0.000 0.476 486 A N 7.054 129.696 122.820 -0.297 0.000 2.312 486 A HA 0.809 5.075 4.320 -0.089 0.000 0.326 486 A C -1.017 176.425 177.584 -0.237 0.000 1.172 486 A CA -0.347 51.616 52.037 -0.124 0.000 0.821 486 A CB 0.585 19.713 19.000 0.215 0.000 1.166 486 A HN 0.468 nan 8.150 nan 0.000 0.493 487 F N 1.217 121.170 119.950 0.005 0.000 2.480 487 F HA 0.670 5.143 4.527 -0.091 0.000 0.329 487 F C 1.070 176.799 175.800 -0.118 0.000 1.091 487 F CA 0.875 58.873 58.000 -0.002 0.000 0.972 487 F CB 2.163 41.158 39.000 -0.008 0.000 1.150 487 F HN 1.195 nan 8.300 nan 0.000 0.467 488 G N 1.142 109.846 108.800 -0.160 0.000 2.601 488 G HA2 0.403 4.309 3.960 -0.089 0.000 0.224 488 G HA3 0.403 4.309 3.960 -0.089 0.000 0.224 488 G C 0.065 174.394 174.900 -0.951 0.000 1.171 488 G CA -0.167 44.435 45.100 -0.830 0.000 1.009 488 G HN 1.987 nan 8.290 nan 0.000 0.589 489 G N -1.776 106.455 108.800 -0.947 0.000 2.582 489 G HA2 0.393 4.299 3.960 -0.089 0.000 0.222 489 G HA3 0.393 4.299 3.960 -0.089 0.000 0.222 489 G C 1.202 175.852 174.900 -0.416 0.000 1.311 489 G CA 1.610 45.998 45.100 -1.187 0.000 0.915 489 G HN 2.399 nan 8.290 nan 0.000 0.528 490 A N -1.161 121.430 122.820 -0.381 0.000 1.972 490 A HA 0.423 4.689 4.320 -0.089 0.000 0.219 490 A C 1.300 178.836 177.584 -0.082 0.000 1.169 490 A CA 2.468 54.398 52.037 -0.178 0.000 0.635 490 A CB -0.200 18.684 19.000 -0.194 0.000 0.810 490 A HN 1.762 nan 8.150 nan 0.000 0.446 491 V N -0.389 119.491 119.914 -0.056 0.000 2.417 491 V HA 0.587 4.653 4.120 -0.089 0.000 0.291 491 V C 0.895 177.023 176.094 0.057 0.000 1.024 491 V CA -0.492 61.806 62.300 -0.004 0.000 0.861 491 V CB 0.958 32.798 31.823 0.028 0.000 0.985 491 V HN 0.404 nan 8.190 nan 0.000 0.436 492 G N 4.953 113.740 108.800 -0.020 0.000 2.508 492 G HA2 0.589 4.496 3.960 -0.089 0.000 0.278 492 G HA3 0.589 4.496 3.960 -0.089 0.000 0.278 492 G C -2.481 172.461 174.900 0.070 0.000 1.389 492 G CA -0.939 44.149 45.100 -0.020 0.000 1.050 492 G HN 0.606 nan 8.290 nan 0.000 0.522 493 P HA 0.276 nan 4.420 nan 0.000 0.290 493 P C -1.077 176.381 177.300 0.263 0.000 1.276 493 P CA -0.317 62.834 63.100 0.085 0.000 0.808 493 P CB 0.828 32.600 31.700 0.119 0.000 0.966 494 Y N 1.172 121.523 120.300 0.086 0.000 2.326 494 Y HA 0.075 4.571 4.550 -0.091 0.000 0.333 494 Y C 2.284 178.269 175.900 0.142 0.000 1.240 494 Y CA -1.139 57.036 58.100 0.125 0.000 1.365 494 Y CB 0.882 39.411 38.460 0.115 0.000 1.289 494 Y HN 0.195 nan 8.280 nan 0.000 0.548 495 L N 1.602 123.036 121.223 0.352 0.000 2.043 495 L HA -0.309 3.977 4.340 -0.089 0.000 0.212 495 L C 2.386 179.409 176.870 0.255 0.000 1.075 495 L CA 1.460 56.468 54.840 0.279 0.000 0.752 495 L CB -0.625 41.583 42.059 0.248 0.000 0.891 495 L HN 0.857 nan 8.230 nan 0.000 0.432 496 C N -1.755 117.685 119.300 0.233 0.000 2.472 496 C HA -0.036 4.370 4.460 -0.089 0.000 0.278 496 C C 2.349 177.413 174.990 0.122 0.000 1.447 496 C CA -0.122 58.983 59.018 0.146 0.000 1.773 496 C CB -0.992 26.851 27.740 0.171 0.000 1.793 496 C HN 0.526 nan 8.230 nan 0.000 0.544 497 Q N 0.332 120.220 119.800 0.148 0.000 2.165 497 Q HA -0.096 4.190 4.340 -0.089 0.000 0.197 497 Q C 2.316 178.312 176.000 -0.007 0.000 0.952 497 Q CA 1.366 57.197 55.803 0.047 0.000 0.848 497 Q CB -0.236 28.500 28.738 -0.004 0.000 0.931 497 Q HN 0.689 nan 8.270 nan 0.000 0.470 498 Q N 1.095 120.883 119.800 -0.019 0.000 2.187 498 Q HA 0.074 4.360 4.340 -0.089 0.000 0.199 498 Q C -0.036 175.940 176.000 -0.041 0.000 0.957 498 Q CA 0.647 56.356 55.803 -0.157 0.000 0.857 498 Q CB -0.044 28.341 28.738 -0.589 0.000 0.929 498 Q HN 0.276 nan 8.270 nan 0.000 0.453 499 A N 0.391 123.272 122.820 0.101 0.000 2.520 499 A HA 0.209 4.476 4.320 -0.089 0.000 0.245 499 A C 1.118 178.632 177.584 -0.117 0.000 1.072 499 A CA 0.520 52.524 52.037 -0.056 0.000 0.761 499 A CB 0.111 19.016 19.000 -0.160 0.000 1.004 499 A HN 0.540 nan 8.150 nan 0.000 0.499 500 S N 1.298 116.904 115.700 -0.157 0.000 2.446 500 S HA 0.089 4.506 4.470 -0.089 0.000 0.225 500 S C 0.839 175.364 174.600 -0.125 0.000 1.016 500 S CA 0.882 59.012 58.200 -0.118 0.000 0.943 500 S CB -0.473 62.667 63.200 -0.100 0.000 0.786 500 S HN 1.353 nan 8.310 nan 0.000 0.508 501 T N -2.314 112.137 114.554 -0.172 0.000 2.906 501 T HA 0.589 4.885 4.350 -0.089 0.000 0.295 501 T C -2.811 171.781 174.700 -0.180 0.000 1.075 501 T CA -1.895 60.113 62.100 -0.153 0.000 1.005 501 T CB 1.679 70.459 68.868 -0.147 0.000 1.136 501 T HN -0.226 nan 8.240 nan 0.000 0.498 502 P HA -0.011 nan 4.420 nan 0.000 0.218 502 P C 1.064 178.264 177.300 -0.167 0.000 1.149 502 P CA 0.972 63.989 63.100 -0.139 0.000 0.817 502 P CB 0.124 31.768 31.700 -0.093 0.000 0.785 503 E N -0.456 119.647 120.200 -0.162 0.000 2.051 503 E HA -0.220 4.076 4.350 -0.089 0.000 0.192 503 E C 2.154 178.599 176.600 -0.259 0.000 0.991 503 E CA 1.137 57.438 56.400 -0.166 0.000 0.799 503 E CB -0.814 28.807 29.700 -0.131 0.000 0.748 503 E HN 0.169 nan 8.360 nan 0.000 0.449 504 Q N 0.350 119.935 119.800 -0.359 0.000 2.084 504 Q HA -0.128 4.158 4.340 -0.089 0.000 0.202 504 Q C 1.993 177.509 176.000 -0.808 0.000 0.978 504 Q CA 1.068 56.495 55.803 -0.626 0.000 0.844 504 Q CB -0.387 27.929 28.738 -0.703 0.000 0.898 504 Q HN 0.316 nan 8.270 nan 0.000 0.426 505 L N 0.196 121.080 121.223 -0.565 0.000 2.017 505 L HA -0.033 4.253 4.340 -0.089 0.000 0.208 505 L C 2.121 178.705 176.870 -0.477 0.000 1.073 505 L CA 2.363 56.909 54.840 -0.489 0.000 0.745 505 L CB -1.298 40.537 42.059 -0.374 0.000 0.894 505 L HN 0.266 nan 8.230 nan 0.000 0.432 506 A N -0.887 121.767 122.820 -0.277 0.000 1.902 506 A HA -0.274 3.992 4.320 -0.089 0.000 0.217 506 A C 2.316 179.878 177.584 -0.038 0.000 1.181 506 A CA 1.750 53.734 52.037 -0.089 0.000 0.623 506 A CB -0.770 18.206 19.000 -0.041 0.000 0.818 506 A HN 0.640 nan 8.150 nan 0.000 0.443 507 E N -1.181 118.945 120.200 -0.124 0.000 2.085 507 E HA -0.244 4.052 4.350 -0.089 0.000 0.194 507 E C 1.789 178.455 176.600 0.109 0.000 0.994 507 E CA 1.523 57.892 56.400 -0.053 0.000 0.801 507 E CB -0.234 29.366 29.700 -0.166 0.000 0.743 507 E HN 0.759 nan 8.360 nan 0.000 0.453 508 W N 0.183 121.452 121.300 -0.052 0.000 2.355 508 W HA -0.149 4.457 4.660 -0.090 0.000 0.309 508 W C 2.163 178.743 176.519 0.101 0.000 1.206 508 W CA 0.835 58.173 57.345 -0.012 0.000 1.284 508 W CB -1.390 28.016 29.460 -0.090 0.000 1.145 508 W HN 0.277 nan 8.180 nan 0.000 0.502 509 Y N -0.106 120.349 120.300 0.260 0.000 2.165 509 Y HA -0.245 4.251 4.550 -0.089 0.000 0.286 509 Y C 2.484 178.501 175.900 0.195 0.000 1.155 509 Y CA 0.952 59.143 58.100 0.151 0.000 1.164 509 Y CB -0.744 37.701 38.460 -0.025 0.000 0.978 509 Y HN -0.204 nan 8.280 nan 0.000 0.513 510 I N 0.253 121.008 120.570 0.308 0.000 2.315 510 I HA -0.297 3.819 4.170 -0.089 0.000 0.248 510 I C 2.486 178.737 176.117 0.225 0.000 1.117 510 I CA 1.297 62.728 61.300 0.218 0.000 1.404 510 I CB -0.302 37.783 38.000 0.142 0.000 1.071 510 I HN 0.141 nan 8.210 nan 0.000 0.419 511 K N 0.945 121.491 120.400 0.242 0.000 2.103 511 K HA -0.168 4.098 4.320 -0.089 0.000 0.207 511 K C 2.051 178.791 176.600 0.233 0.000 1.048 511 K CA 1.454 57.872 56.287 0.219 0.000 0.930 511 K CB 0.058 32.696 32.500 0.230 0.000 0.716 511 K HN 0.125 nan 8.250 nan 0.000 0.444 512 V N 1.513 121.604 119.914 0.296 0.000 2.307 512 V HA -0.242 3.824 4.120 -0.089 0.000 0.245 512 V C 2.278 178.576 176.094 0.340 0.000 1.045 512 V CA 1.671 64.161 62.300 0.316 0.000 1.024 512 V CB -0.331 31.711 31.823 0.365 0.000 0.651 512 V HN 0.312 nan 8.190 nan 0.000 0.449 513 I N 0.428 121.185 120.570 0.311 0.000 2.163 513 I HA -0.277 3.839 4.170 -0.089 0.000 0.243 513 I C 2.253 178.533 176.117 0.272 0.000 1.085 513 I CA 1.846 63.311 61.300 0.274 0.000 1.347 513 I CB -0.497 37.627 38.000 0.206 0.000 1.044 513 I HN 0.329 nan 8.210 nan 0.000 0.408 514 D N 0.055 120.595 120.400 0.233 0.000 2.183 514 D HA -0.114 4.472 4.640 -0.089 0.000 0.203 514 D C 2.215 178.603 176.300 0.146 0.000 0.969 514 D CA 1.296 55.414 54.000 0.197 0.000 0.842 514 D CB -0.359 40.541 40.800 0.166 0.000 0.957 514 D HN 0.277 nan 8.370 nan 0.000 0.484 515 T N -0.435 114.204 114.554 0.141 0.000 2.821 515 T HA -0.136 4.161 4.350 -0.089 0.000 0.267 515 T C 1.308 175.906 174.700 -0.170 0.000 1.046 515 T CA 0.901 62.997 62.100 -0.005 0.000 1.139 515 T CB -0.187 68.689 68.868 0.014 0.000 0.871 515 T HN 0.244 nan 8.240 nan 0.000 0.454 516 Y N 0.830 121.216 120.300 0.143 0.000 2.467 516 Y HA 0.344 4.841 4.550 -0.088 0.000 0.250 516 Y C 1.123 177.109 175.900 0.142 0.000 1.155 516 Y CA -0.803 57.385 58.100 0.147 0.000 1.249 516 Y CB -0.176 38.383 38.460 0.165 0.000 1.146 516 Y HN 0.214 nan 8.280 nan 0.000 0.524 517 N N 0.805 119.648 118.700 0.239 0.000 2.714 517 N HA -0.212 4.474 4.740 -0.089 0.000 0.252 517 N C -0.217 175.463 175.510 0.284 0.000 1.014 517 N CA -0.030 53.166 53.050 0.243 0.000 0.735 517 N CB -0.514 38.069 38.487 0.160 0.000 0.924 517 N HN 0.314 nan 8.380 nan 0.000 0.540 518 A N 0.310 123.314 122.820 0.308 0.000 2.445 518 A HA 0.299 4.566 4.320 -0.089 0.000 0.242 518 A C 1.422 179.164 177.584 0.263 0.000 1.075 518 A CA 0.739 52.931 52.037 0.260 0.000 0.777 518 A CB 0.448 19.585 19.000 0.228 0.000 1.013 518 A HN 0.601 nan 8.150 nan 0.000 0.493 519 T N -1.801 112.882 114.554 0.215 0.000 3.040 519 T HA 0.340 4.637 4.350 -0.089 0.000 0.266 519 T C -0.231 174.528 174.700 0.098 0.000 1.005 519 T CA 0.226 62.443 62.100 0.195 0.000 0.906 519 T CB -0.267 68.710 68.868 0.181 0.000 1.082 519 T HN 0.582 nan 8.240 nan 0.000 0.531 520 Y N 0.610 120.922 120.300 0.021 0.000 2.399 520 Y HA 0.552 5.049 4.550 -0.088 0.000 0.327 520 Y C -1.667 174.215 175.900 -0.031 0.000 1.111 520 Y CA -1.394 56.693 58.100 -0.021 0.000 1.047 520 Y CB 1.460 39.859 38.460 -0.101 0.000 1.259 520 Y HN 0.069 nan 8.280 nan 0.000 0.434 521 L N 4.169 125.567 121.223 0.291 0.000 2.334 521 L HA 0.524 4.810 4.340 -0.089 0.000 0.273 521 L C -1.217 175.514 176.870 -0.231 0.000 1.013 521 L CA -0.863 53.962 54.840 -0.025 0.000 0.816 521 L CB 1.919 43.872 42.059 -0.177 0.000 1.278 521 L HN 0.570 nan 8.230 nan 0.000 0.431 522 D N 1.170 121.332 120.400 -0.397 0.000 2.492 522 D HA 0.410 4.996 4.640 -0.089 0.000 0.248 522 D C -1.353 174.668 176.300 -0.465 0.000 1.101 522 D CA -0.231 53.574 54.000 -0.325 0.000 0.840 522 D CB 0.999 41.749 40.800 -0.083 0.000 1.209 522 D HN 0.119 nan 8.370 nan 0.000 0.524 523 F N 2.597 122.487 119.950 -0.100 0.000 2.313 523 F HA 0.225 4.698 4.527 -0.091 0.000 0.369 523 F C 0.699 176.518 175.800 0.031 0.000 1.109 523 F CA -0.844 57.102 58.000 -0.090 0.000 1.132 523 F CB 0.987 39.805 39.000 -0.302 0.000 1.291 523 F HN 0.214 nan 8.300 nan 0.000 0.496 524 D N 5.566 126.047 120.400 0.135 0.000 2.500 524 D HA 0.255 4.842 4.640 -0.089 0.000 0.219 524 D C -0.382 175.885 176.300 -0.055 0.000 1.137 524 D CA -0.044 54.004 54.000 0.079 0.000 0.946 524 D CB 0.316 41.183 40.800 0.111 0.000 1.022 524 D HN 0.406 nan 8.370 nan 0.000 0.518 525 I N 2.504 123.124 120.570 0.083 0.000 2.337 525 I HA 0.300 4.416 4.170 -0.089 0.000 0.285 525 I C 0.766 176.989 176.117 0.176 0.000 1.041 525 I CA -0.463 60.919 61.300 0.136 0.000 1.199 525 I CB 1.642 39.773 38.000 0.217 0.000 1.370 525 I HN 0.295 nan 8.210 nan 0.000 0.470 526 A N 5.267 128.221 122.820 0.223 0.000 2.676 526 A HA 0.842 5.108 4.320 -0.089 0.000 0.297 526 A C 0.312 177.967 177.584 0.118 0.000 1.132 526 A CA -0.131 51.985 52.037 0.131 0.000 0.972 526 A CB 0.224 19.246 19.000 0.037 0.000 1.197 526 A HN 0.675 nan 8.150 nan 0.000 0.524 527 A N -1.168 121.743 122.820 0.151 0.000 2.602 527 A HA 0.723 4.990 4.320 -0.089 0.000 0.290 527 A C 0.261 177.865 177.584 0.033 0.000 1.114 527 A CA -0.103 51.937 52.037 0.005 0.000 0.683 527 A CB 0.105 18.967 19.000 -0.230 0.000 1.281 527 A HN 1.143 nan 8.150 nan 0.000 0.416 528 G N -0.018 108.770 108.800 -0.020 0.000 2.365 528 G HA2 0.531 4.438 3.960 -0.089 0.000 0.249 528 G HA3 0.531 4.438 3.960 -0.089 0.000 0.249 528 G C -0.004 174.897 174.900 0.002 0.000 1.288 528 G CA 0.710 45.807 45.100 -0.004 0.000 0.887 528 G HN 1.552 nan 8.290 nan 0.000 0.524 529 I N -1.241 119.351 120.570 0.038 0.000 3.174 529 I HA 0.575 4.692 4.170 -0.089 0.000 0.313 529 I C -1.320 174.811 176.117 0.024 0.000 1.155 529 I CA -1.413 59.917 61.300 0.051 0.000 0.977 529 I CB 2.669 40.745 38.000 0.127 0.000 1.248 529 I HN 0.266 nan 8.210 nan 0.000 0.453 530 D N 2.350 122.759 120.400 0.016 0.000 2.441 530 D HA 0.462 5.049 4.640 -0.089 0.000 0.221 530 D C 0.865 177.161 176.300 -0.008 0.000 1.156 530 D CA -0.026 53.971 54.000 -0.005 0.000 0.896 530 D CB 1.669 42.459 40.800 -0.016 0.000 1.028 530 D HN 0.734 nan 8.370 nan 0.000 0.509 531 A N 3.706 126.517 122.820 -0.015 0.000 1.969 531 A HA -0.184 4.082 4.320 -0.089 0.000 0.218 531 A C 1.832 179.388 177.584 -0.047 0.000 1.169 531 A CA 1.490 53.509 52.037 -0.030 0.000 0.635 531 A CB -0.260 18.713 19.000 -0.045 0.000 0.810 531 A HN 0.600 nan 8.150 nan 0.000 0.445 532 D N -0.478 119.895 120.400 -0.046 0.000 2.117 532 D HA -0.192 4.394 4.640 -0.089 0.000 0.197 532 D C 1.973 178.244 176.300 -0.048 0.000 0.987 532 D CA 1.716 55.687 54.000 -0.049 0.000 0.829 532 D CB -0.080 40.692 40.800 -0.046 0.000 0.961 532 D HN 0.510 nan 8.370 nan 0.000 0.460 533 K N -0.463 119.910 120.400 -0.045 0.000 2.057 533 K HA -0.139 4.128 4.320 -0.089 0.000 0.206 533 K C 2.120 178.687 176.600 -0.055 0.000 1.050 533 K CA 0.847 57.103 56.287 -0.051 0.000 0.935 533 K CB -0.280 32.191 32.500 -0.049 0.000 0.715 533 K HN 0.147 nan 8.250 nan 0.000 0.439 534 L N 1.220 122.415 121.223 -0.046 0.000 2.012 534 L HA -0.134 4.153 4.340 -0.089 0.000 0.210 534 L C 2.254 179.071 176.870 -0.089 0.000 1.073 534 L CA 2.260 57.062 54.840 -0.062 0.000 0.748 534 L CB -0.902 41.124 42.059 -0.055 0.000 0.891 534 L HN 0.267 nan 8.230 nan 0.000 0.431 535 A N -0.936 121.840 122.820 -0.072 0.000 1.902 535 A HA -0.227 4.040 4.320 -0.089 0.000 0.217 535 A C 2.018 179.577 177.584 -0.042 0.000 1.181 535 A CA 1.895 53.897 52.037 -0.059 0.000 0.623 535 A CB -0.890 18.076 19.000 -0.056 0.000 0.818 535 A HN 0.553 nan 8.150 nan 0.000 0.443 536 D N 0.026 120.400 120.400 -0.045 0.000 2.144 536 D HA -0.053 4.533 4.640 -0.089 0.000 0.199 536 D C 2.230 178.507 176.300 -0.038 0.000 0.984 536 D CA 1.491 55.468 54.000 -0.038 0.000 0.834 536 D CB -0.410 40.363 40.800 -0.046 0.000 0.955 536 D HN 0.427 nan 8.370 nan 0.000 0.465 537 A N 0.623 123.412 122.820 -0.052 0.000 1.902 537 A HA -0.103 4.163 4.320 -0.089 0.000 0.217 537 A C 2.368 179.945 177.584 -0.011 0.000 1.181 537 A CA 0.851 52.862 52.037 -0.044 0.000 0.623 537 A CB -0.721 18.243 19.000 -0.060 0.000 0.818 537 A HN 0.214 nan 8.150 nan 0.000 0.443 538 L N -0.606 120.580 121.223 -0.062 0.000 2.201 538 L HA -0.112 4.174 4.340 -0.089 0.000 0.212 538 L C 2.440 179.371 176.870 0.102 0.000 1.105 538 L CA 0.553 55.339 54.840 -0.089 0.000 0.775 538 L CB -0.497 41.389 42.059 -0.287 0.000 0.913 538 L HN 0.376 nan 8.230 nan 0.000 0.440 539 L N -0.248 121.013 121.223 0.064 0.000 2.042 539 L HA -0.250 4.036 4.340 -0.089 0.000 0.210 539 L C 2.465 179.372 176.870 0.061 0.000 1.076 539 L CA 1.453 56.335 54.840 0.071 0.000 0.749 539 L CB -0.355 41.723 42.059 0.032 0.000 0.893 539 L HN 0.233 nan 8.230 nan 0.000 0.432 540 I N -1.185 119.409 120.570 0.040 0.000 2.202 540 I HA -0.247 3.869 4.170 -0.089 0.000 0.242 540 I C 2.445 178.595 176.117 0.055 0.000 1.091 540 I CA 0.958 62.277 61.300 0.031 0.000 1.368 540 I CB -0.333 37.670 38.000 0.005 0.000 1.058 540 I HN -0.018 nan 8.210 nan 0.000 0.410 541 V N 1.559 121.531 119.914 0.098 0.000 2.287 541 V HA -0.324 3.743 4.120 -0.089 0.000 0.248 541 V C 2.594 178.769 176.094 0.135 0.000 1.053 541 V CA 2.441 64.826 62.300 0.142 0.000 1.027 541 V CB -1.058 30.889 31.823 0.206 0.000 0.646 541 V HN 0.630 nan 8.190 nan 0.000 0.447 542 Q N 0.565 120.492 119.800 0.211 0.000 2.224 542 Q HA -0.227 4.059 4.340 -0.089 0.000 0.203 542 Q C 2.293 178.273 176.000 -0.034 0.000 0.970 542 Q CA 1.737 57.564 55.803 0.040 0.000 0.865 542 Q CB -0.414 28.340 28.738 0.026 0.000 0.922 542 Q HN 0.598 nan 8.270 nan 0.000 0.445 543 R N 0.926 121.431 120.500 0.008 0.000 2.075 543 R HA -0.103 4.183 4.340 -0.089 0.000 0.232 543 R C 1.771 178.061 176.300 -0.016 0.000 1.126 543 R CA 1.726 57.825 56.100 -0.002 0.000 0.963 543 R CB 0.115 30.424 30.300 0.014 0.000 0.858 543 R HN 0.408 nan 8.270 nan 0.000 0.435 544 E N -0.435 119.750 120.200 -0.025 0.000 2.230 544 E HA -0.020 4.276 4.350 -0.089 0.000 0.192 544 E C 0.123 176.639 176.600 -0.141 0.000 0.987 544 E CA 0.445 56.827 56.400 -0.030 0.000 0.841 544 E CB 0.418 30.118 29.700 -0.000 0.000 0.783 544 E HN 0.090 nan 8.360 nan 0.000 0.481 545 R N 1.020 121.334 120.500 -0.311 0.000 2.651 545 R HA 0.162 4.448 4.340 -0.089 0.000 0.282 545 R C -2.189 173.612 176.300 -0.832 0.000 1.565 545 R CA -1.536 54.034 56.100 -0.884 0.000 1.661 545 R CB 0.659 30.506 30.300 -0.754 0.000 1.189 545 R HN 0.075 nan 8.270 nan 0.000 0.621 546 P HA -0.085 nan 4.420 nan 0.000 0.234 546 P C 0.599 177.830 177.300 -0.115 0.000 1.167 546 P CA 0.524 63.511 63.100 -0.188 0.000 0.763 546 P CB -0.042 31.663 31.700 0.009 0.000 0.835 547 W N -0.976 120.284 121.300 -0.067 0.000 3.290 547 W HA 0.386 4.992 4.660 -0.090 0.000 0.287 547 W C -0.360 176.082 176.519 -0.128 0.000 1.288 547 W CA -0.379 56.914 57.345 -0.086 0.000 1.725 547 W CB -0.811 28.622 29.460 -0.045 0.000 1.103 547 W HN -0.393 nan 8.180 nan 0.000 0.670 548 V N 3.363 123.016 119.914 -0.435 0.000 2.407 548 V HA 0.209 4.275 4.120 -0.089 0.000 0.278 548 V C 0.405 176.206 176.094 -0.489 0.000 1.037 548 V CA -1.113 60.979 62.300 -0.347 0.000 0.900 548 V CB 0.912 32.561 31.823 -0.290 0.000 0.983 548 V HN -0.032 nan 8.190 nan 0.000 0.459 549 K N 4.585 124.686 120.400 -0.498 0.000 2.118 549 K HA 0.570 4.836 4.320 -0.089 0.000 0.264 549 K C -0.924 175.482 176.600 -0.324 0.000 1.000 549 K CA -0.112 55.760 56.287 -0.692 0.000 0.929 549 K CB 1.119 32.871 32.500 -1.246 0.000 1.021 549 K HN 0.497 nan 8.250 nan 0.000 0.463 550 F N 0.416 120.306 119.950 -0.101 0.000 2.467 550 F HA 0.231 4.704 4.527 -0.091 0.000 0.336 550 F C 0.579 176.466 175.800 0.145 0.000 1.123 550 F CA -1.000 57.031 58.000 0.052 0.000 0.964 550 F CB 2.096 41.162 39.000 0.110 0.000 1.136 550 F HN 0.391 nan 8.300 nan 0.000 0.447 551 S N 3.458 119.322 115.700 0.274 0.000 2.501 551 S HA 0.718 5.134 4.470 -0.089 0.000 0.301 551 S C -1.227 173.314 174.600 -0.098 0.000 1.096 551 S CA -0.451 57.895 58.200 0.244 0.000 1.063 551 S CB 0.712 64.050 63.200 0.229 0.000 1.042 551 S HN 0.418 nan 8.310 nan 0.000 0.494 552 F N 2.104 122.253 119.950 0.332 0.000 2.460 552 F HA 0.389 4.861 4.527 -0.092 0.000 0.341 552 F C 0.492 176.436 175.800 0.241 0.000 1.130 552 F CA -0.548 57.629 58.000 0.294 0.000 0.962 552 F CB 2.209 41.363 39.000 0.256 0.000 1.171 552 F HN 0.369 nan 8.300 nan 0.000 0.436 553 T N 5.542 120.300 114.554 0.340 0.000 2.770 553 T HA 0.774 5.070 4.350 -0.089 0.000 0.283 553 T C -0.497 174.336 174.700 0.221 0.000 0.988 553 T CA -0.473 61.789 62.100 0.270 0.000 0.957 553 T CB 0.645 69.677 68.868 0.274 0.000 0.930 553 T HN 0.343 nan 8.240 nan 0.000 0.443 554 L N 4.347 125.687 121.223 0.194 0.000 2.424 554 L HA 0.513 4.799 4.340 -0.089 0.000 0.258 554 L C -2.598 174.350 176.870 0.129 0.000 0.995 554 L CA -2.821 52.119 54.840 0.167 0.000 0.821 554 L CB 2.499 44.675 42.059 0.195 0.000 1.383 554 L HN 0.328 nan 8.230 nan 0.000 0.410 555 P HA 0.116 nan 4.420 nan 0.000 0.267 555 P C -0.981 176.402 177.300 0.138 0.000 1.200 555 P CA -0.093 63.071 63.100 0.107 0.000 0.772 555 P CB 0.892 32.649 31.700 0.096 0.000 0.855 556 S N 0.424 116.228 115.700 0.174 0.000 2.638 556 S HA 0.716 5.132 4.470 -0.089 0.000 0.274 556 S C -1.773 172.992 174.600 0.274 0.000 1.157 556 S CA -0.723 57.592 58.200 0.190 0.000 0.826 556 S CB 2.158 65.461 63.200 0.173 0.000 1.139 556 S HN 0.470 nan 8.310 nan 0.000 0.474 557 D N 0.121 120.610 120.400 0.147 0.000 2.837 557 D HA 0.366 4.952 4.640 -0.089 0.000 0.220 557 D C -2.409 173.812 176.300 -0.132 0.000 1.236 557 D CA -1.801 52.210 54.000 0.018 0.000 0.838 557 D CB 2.493 43.419 40.800 0.209 0.000 1.647 557 D HN 0.305 nan 8.370 nan 0.000 0.486 558 P HA 0.081 nan 4.420 nan 0.000 0.237 558 P C 1.046 178.342 177.300 -0.007 0.000 1.178 558 P CA 0.426 63.380 63.100 -0.242 0.000 0.766 558 P CB 0.266 31.705 31.700 -0.435 0.000 0.876 559 G N 0.221 109.110 108.800 0.149 0.000 2.838 559 G HA2 0.069 3.975 3.960 -0.089 0.000 0.210 559 G HA3 0.069 3.975 3.960 -0.089 0.000 0.210 559 G C 1.319 176.254 174.900 0.057 0.000 1.153 559 G CA 0.172 45.360 45.100 0.147 0.000 0.778 559 G HN 0.442 nan 8.290 nan 0.000 0.539 560 I N -4.993 115.603 120.570 0.043 0.000 4.916 560 I HA 0.481 4.597 4.170 -0.089 0.000 0.335 560 I C 1.204 177.308 176.117 -0.022 0.000 1.274 560 I CA 0.302 61.608 61.300 0.010 0.000 1.365 560 I CB 0.507 38.520 38.000 0.023 0.000 1.395 560 I HN 0.230 nan 8.210 nan 0.000 0.485 561 G N 3.316 112.114 108.800 -0.004 0.000 2.509 561 G HA2 -0.218 3.688 3.960 -0.089 0.000 0.256 561 G HA3 -0.218 3.688 3.960 -0.089 0.000 0.256 561 G C -0.274 174.639 174.900 0.021 0.000 1.152 561 G CA 0.064 45.160 45.100 -0.007 0.000 0.951 561 G HN 0.317 nan 8.290 nan 0.000 0.559 562 L N 1.430 122.649 121.223 -0.005 0.000 2.439 562 L HA 0.538 4.824 4.340 -0.089 0.000 0.269 562 L C 1.555 178.461 176.870 0.061 0.000 1.179 562 L CA 0.076 54.950 54.840 0.056 0.000 0.828 562 L CB 0.765 42.880 42.059 0.093 0.000 1.106 562 L HN 1.057 nan 8.230 nan 0.000 0.467 563 A N 2.174 125.056 122.820 0.103 0.000 3.770 563 A HA 0.407 4.673 4.320 -0.089 0.000 0.186 563 A C 1.686 179.344 177.584 0.124 0.000 1.796 563 A CA 0.536 52.633 52.037 0.100 0.000 1.822 563 A CB -1.301 17.756 19.000 0.094 0.000 1.392 563 A HN 0.796 nan 8.150 nan 0.000 0.461 564 G N -0.662 108.197 108.800 0.099 0.000 2.462 564 G HA2 0.053 3.959 3.960 -0.089 0.000 0.220 564 G HA3 0.053 3.959 3.960 -0.089 0.000 0.220 564 G C 1.366 176.325 174.900 0.098 0.000 1.121 564 G CA 1.399 46.551 45.100 0.086 0.000 0.758 564 G HN 1.037 nan 8.290 nan 0.000 0.559 565 G N -0.099 108.773 108.800 0.120 0.000 2.485 565 G HA2 -0.330 3.577 3.960 -0.089 0.000 0.221 565 G HA3 -0.330 3.577 3.960 -0.089 0.000 0.221 565 G C 1.569 176.563 174.900 0.155 0.000 1.115 565 G CA 1.077 46.256 45.100 0.132 0.000 0.751 565 G HN 0.408 nan 8.290 nan 0.000 0.567 566 Y N 2.088 122.398 120.300 0.018 0.000 2.224 566 Y HA -0.056 4.445 4.550 -0.082 0.000 0.289 566 Y C 2.701 178.577 175.900 -0.040 0.000 1.146 566 Y CA 1.031 59.128 58.100 -0.006 0.000 1.182 566 Y CB -0.713 37.746 38.460 -0.000 0.000 0.983 566 Y HN 0.118 nan 8.280 nan 0.000 0.524 567 G N 0.075 108.842 108.800 -0.055 0.000 2.432 567 G HA2 -0.225 3.681 3.960 -0.089 0.000 0.219 567 G HA3 -0.225 3.681 3.960 -0.089 0.000 0.219 567 G C 1.803 176.608 174.900 -0.158 0.000 1.135 567 G CA 1.108 46.111 45.100 -0.163 0.000 0.767 567 G HN 0.484 nan 8.290 nan 0.000 0.550 568 I N 0.822 121.334 120.570 -0.096 0.000 2.202 568 I HA -0.127 3.989 4.170 -0.089 0.000 0.242 568 I C 2.475 178.445 176.117 -0.245 0.000 1.091 568 I CA 0.575 61.798 61.300 -0.129 0.000 1.368 568 I CB -0.156 37.811 38.000 -0.056 0.000 1.058 568 I HN 0.062 nan 8.210 nan 0.000 0.410 569 I N 0.794 121.227 120.570 -0.229 0.000 2.252 569 I HA -0.227 3.890 4.170 -0.089 0.000 0.245 569 I C 2.423 178.374 176.117 -0.277 0.000 1.102 569 I CA 1.591 62.735 61.300 -0.261 0.000 1.385 569 I CB -1.387 36.570 38.000 -0.071 0.000 1.064 569 I HN 0.331 nan 8.210 nan 0.000 0.414 570 E N 0.538 120.523 120.200 -0.358 0.000 2.085 570 E HA -0.197 4.099 4.350 -0.089 0.000 0.194 570 E C 2.124 178.562 176.600 -0.269 0.000 0.994 570 E CA 2.015 58.182 56.400 -0.389 0.000 0.801 570 E CB -0.135 29.281 29.700 -0.473 0.000 0.743 570 E HN 0.461 nan 8.360 nan 0.000 0.453 571 T N 0.978 115.398 114.554 -0.224 0.000 2.737 571 T HA -0.132 4.164 4.350 -0.089 0.000 0.265 571 T C 1.821 176.434 174.700 -0.144 0.000 1.038 571 T CA 1.002 63.004 62.100 -0.163 0.000 1.144 571 T CB -0.043 68.743 68.868 -0.136 0.000 0.866 571 T HN 0.066 nan 8.240 nan 0.000 0.434 572 M N 1.465 120.958 119.600 -0.178 0.000 2.073 572 M HA -0.050 4.376 4.480 -0.089 0.000 0.258 572 M C 2.817 179.083 176.300 -0.057 0.000 1.070 572 M CA 1.719 56.942 55.300 -0.128 0.000 1.103 572 M CB -1.684 30.771 32.600 -0.242 0.000 1.321 572 M HN 0.319 nan 8.290 nan 0.000 0.405 573 A N 0.173 122.936 122.820 -0.094 0.000 1.877 573 A HA -0.221 4.045 4.320 -0.089 0.000 0.216 573 A C 2.275 179.812 177.584 -0.079 0.000 1.186 573 A CA 2.319 54.311 52.037 -0.075 0.000 0.620 573 A CB -0.639 18.149 19.000 -0.353 0.000 0.822 573 A HN 0.414 nan 8.150 nan 0.000 0.443 574 K N 0.295 120.623 120.400 -0.120 0.000 2.097 574 K HA -0.093 4.173 4.320 -0.089 0.000 0.206 574 K C 1.714 178.283 176.600 -0.053 0.000 1.049 574 K CA 1.780 58.012 56.287 -0.092 0.000 0.933 574 K CB -0.175 32.260 32.500 -0.108 0.000 0.717 574 K HN 0.352 nan 8.250 nan 0.000 0.442 575 K N -0.785 119.588 120.400 -0.045 0.000 2.432 575 K HA 0.063 4.330 4.320 -0.089 0.000 0.196 575 K C 0.595 177.197 176.600 0.002 0.000 1.038 575 K CA 0.868 57.140 56.287 -0.024 0.000 0.986 575 K CB 0.095 32.579 32.500 -0.027 0.000 0.782 575 K HN 0.494 nan 8.250 nan 0.000 0.485 576 G N 1.591 110.401 108.800 0.017 0.000 2.171 576 G HA2 -0.207 3.699 3.960 -0.089 0.000 0.238 576 G HA3 -0.207 3.699 3.960 -0.089 0.000 0.238 576 G C -0.019 174.923 174.900 0.070 0.000 1.039 576 G CA -0.022 45.103 45.100 0.042 0.000 0.759 576 G HN 0.094 nan 8.290 nan 0.000 0.501 577 V N 1.920 121.890 119.914 0.093 0.000 2.498 577 V HA 0.400 4.466 4.120 -0.089 0.000 0.279 577 V C 1.427 177.649 176.094 0.213 0.000 1.048 577 V CA -0.348 62.057 62.300 0.174 0.000 0.967 577 V CB 1.123 33.060 31.823 0.190 0.000 0.988 577 V HN 0.683 nan 8.190 nan 0.000 0.473 578 R N 3.818 124.438 120.500 0.201 0.000 2.585 578 R HA 0.311 4.598 4.340 -0.089 0.000 0.275 578 R C -1.134 175.359 176.300 0.321 0.000 1.018 578 R CA -0.292 55.889 56.100 0.134 0.000 1.072 578 R CB 0.243 30.494 30.300 -0.083 0.000 0.953 578 R HN 0.357 nan 8.270 nan 0.000 0.419 579 V N 3.728 123.794 119.914 0.252 0.000 2.340 579 V HA 0.076 4.142 4.120 -0.089 0.000 0.277 579 V C 0.040 176.273 176.094 0.232 0.000 1.017 579 V CA -0.519 62.010 62.300 0.381 0.000 0.820 579 V CB 1.252 33.256 31.823 0.300 0.000 1.028 579 V HN 0.902 nan 8.190 nan 0.000 0.436 580 D N 3.120 123.677 120.400 0.263 0.000 2.271 580 D HA 0.061 4.648 4.640 -0.089 0.000 0.206 580 D C 0.947 177.409 176.300 0.271 0.000 0.967 580 D CA 0.588 54.691 54.000 0.171 0.000 0.867 580 D CB 1.007 41.838 40.800 0.052 0.000 0.960 580 D HN 0.433 nan 8.370 nan 0.000 0.509 581 R N 0.318 121.045 120.500 0.378 0.000 2.566 581 R HA 0.373 4.659 4.340 -0.089 0.000 0.271 581 R C -2.144 174.396 176.300 0.400 0.000 1.071 581 R CA -0.390 55.928 56.100 0.364 0.000 0.915 581 R CB 1.948 32.495 30.300 0.412 0.000 1.228 581 R HN -0.270 nan 8.270 nan 0.000 0.449 582 V N 3.888 123.996 119.914 0.323 0.000 2.407 582 V HA 0.373 4.439 4.120 -0.089 0.000 0.291 582 V C -0.801 175.455 176.094 0.270 0.000 1.018 582 V CA -0.821 61.674 62.300 0.325 0.000 0.842 582 V CB 1.528 33.516 31.823 0.275 0.000 0.996 582 V HN 0.735 nan 8.190 nan 0.000 0.426 583 N N 6.682 125.545 118.700 0.272 0.000 2.804 583 N HA 0.400 5.086 4.740 -0.089 0.000 0.251 583 N C -2.735 172.903 175.510 0.213 0.000 1.250 583 N CA -1.737 51.452 53.050 0.232 0.000 0.820 583 N CB 1.858 40.488 38.487 0.239 0.000 1.156 583 N HN 0.317 nan 8.380 nan 0.000 0.512 584 P HA 0.036 nan 4.420 nan 0.000 0.268 584 P C -0.363 177.023 177.300 0.143 0.000 1.205 584 P CA 0.159 63.359 63.100 0.166 0.000 0.771 584 P CB 0.721 32.516 31.700 0.159 0.000 0.858 585 M N 2.726 122.395 119.600 0.115 0.000 2.201 585 M HA 0.103 4.529 4.480 -0.089 0.000 0.345 585 M C 0.672 177.010 176.300 0.062 0.000 1.352 585 M CA -0.020 55.315 55.300 0.060 0.000 1.218 585 M CB 0.125 32.727 32.600 0.003 0.000 1.512 585 M HN 0.292 nan 8.290 nan 0.000 0.447 586 T N 2.763 117.347 114.554 0.049 0.000 3.945 586 T HA 0.543 4.839 4.350 -0.089 0.000 0.306 586 T C -0.212 174.397 174.700 -0.152 0.000 1.475 586 T CA -0.618 61.546 62.100 0.107 0.000 1.177 586 T CB -0.711 68.231 68.868 0.125 0.000 1.272 586 T HN 0.774 nan 8.240 nan 0.000 0.930 587 M N -0.974 118.371 119.600 -0.425 0.000 2.603 587 M HA 0.564 4.990 4.480 -0.089 0.000 0.275 587 M C -1.626 174.226 176.300 -0.747 0.000 1.226 587 M CA -0.722 54.218 55.300 -0.600 0.000 0.870 587 M CB 1.416 33.830 32.600 -0.309 0.000 1.716 587 M HN -0.017 nan 8.290 nan 0.000 0.482 588 D N 1.022 121.043 120.400 -0.632 0.000 2.699 588 D HA -0.181 4.405 4.640 -0.089 0.000 0.239 588 D C -0.123 176.095 176.300 -0.137 0.000 1.136 588 D CA 1.297 55.080 54.000 -0.361 0.000 0.668 588 D CB -1.484 39.260 40.800 -0.093 0.000 1.060 588 D HN 0.828 nan 8.370 nan 0.000 0.429 589 Y N -1.588 118.689 120.300 -0.039 0.000 2.395 589 Y HA -0.099 4.384 4.550 -0.112 0.000 0.293 589 Y C 1.697 177.717 175.900 0.200 0.000 1.123 589 Y CA 0.522 58.631 58.100 0.015 0.000 1.227 589 Y CB -0.010 38.274 38.460 -0.294 0.000 1.012 589 Y HN 0.182 nan 8.280 nan 0.000 0.552 590 Y N -3.197 117.143 120.300 0.066 0.000 3.299 590 Y HA -0.396 4.103 4.550 -0.086 0.000 0.448 590 Y C 1.621 177.618 175.900 0.162 0.000 1.224 590 Y CA 1.199 59.359 58.100 0.101 0.000 2.431 590 Y CB -1.917 36.620 38.460 0.128 0.000 0.866 590 Y HN 0.547 nan 8.280 nan 0.000 0.499 591 W N 0.091 121.525 121.300 0.223 0.000 3.114 591 W HA 0.595 5.226 4.660 -0.047 0.000 0.279 591 W C 0.243 176.825 176.519 0.105 0.000 1.277 591 W CA 1.229 58.657 57.345 0.138 0.000 1.630 591 W CB 0.396 29.920 29.460 0.107 0.000 1.087 591 W HN 0.138 nan 8.180 nan 0.000 0.637 592 T N 2.257 116.546 114.554 -0.441 0.000 2.889 592 T HA 0.400 4.696 4.350 -0.089 0.000 0.315 592 T C -2.894 171.683 174.700 -0.205 0.000 1.291 592 T CA -1.245 60.561 62.100 -0.491 0.000 1.028 592 T CB 2.203 70.363 68.868 -1.179 0.000 1.235 592 T HN -0.383 nan 8.240 nan 0.000 0.491 593 P HA 0.355 nan 4.420 nan 0.000 0.277 593 P C -0.776 176.563 177.300 0.065 0.000 1.240 593 P CA -0.429 62.647 63.100 -0.039 0.000 0.798 593 P CB 0.621 32.297 31.700 -0.039 0.000 0.979 594 S N 2.159 117.860 115.700 0.002 0.000 3.072 594 S HA 0.182 4.599 4.470 -0.089 0.000 0.306 594 S C 0.460 175.211 174.600 0.252 0.000 1.207 594 S CA -0.235 58.001 58.200 0.060 0.000 1.008 594 S CB -1.280 61.842 63.200 -0.131 0.000 1.390 594 S HN 0.530 nan 8.310 nan 0.000 0.523 595 N N 1.113 119.959 118.700 0.243 0.000 2.966 595 N HA 0.648 5.334 4.740 -0.089 0.000 0.314 595 N C 0.766 176.371 175.510 0.158 0.000 1.397 595 N CA -0.654 52.461 53.050 0.109 0.000 0.776 595 N CB 0.073 38.545 38.487 -0.025 0.000 1.576 595 N HN 0.127 nan 8.380 nan 0.000 0.592 596 A N -0.443 122.349 122.820 -0.047 0.000 1.898 596 A HA -0.144 4.122 4.320 -0.089 0.000 0.216 596 A C 1.866 179.413 177.584 -0.061 0.000 1.181 596 A CA 1.744 53.778 52.037 -0.006 0.000 0.620 596 A CB -1.119 17.817 19.000 -0.107 0.000 0.819 596 A HN 0.868 nan 8.150 nan 0.000 0.442 597 E N -0.009 120.146 120.200 -0.075 0.000 2.058 597 E HA -0.247 4.050 4.350 -0.089 0.000 0.194 597 E C 1.677 178.211 176.600 -0.111 0.000 0.997 597 E CA 1.533 57.873 56.400 -0.100 0.000 0.801 597 E CB -0.141 29.515 29.700 -0.074 0.000 0.746 597 E HN 0.546 nan 8.360 nan 0.000 0.450 598 N N 0.088 118.750 118.700 -0.064 0.000 2.270 598 N HA -0.075 4.611 4.740 -0.089 0.000 0.181 598 N C 1.553 177.022 175.510 -0.068 0.000 1.016 598 N CA 1.113 54.102 53.050 -0.102 0.000 0.870 598 N CB -0.289 38.136 38.487 -0.104 0.000 0.979 598 N HN 0.259 nan 8.380 nan 0.000 0.431 599 A N 0.975 123.812 122.820 0.030 0.000 1.933 599 A HA -0.050 4.217 4.320 -0.089 0.000 0.218 599 A C 2.271 179.731 177.584 -0.207 0.000 1.175 599 A CA 0.851 52.894 52.037 0.011 0.000 0.628 599 A CB -0.556 18.504 19.000 0.101 0.000 0.814 599 A HN 0.209 nan 8.150 nan 0.000 0.444 600 I N -0.657 119.686 120.570 -0.378 0.000 2.315 600 I HA -0.236 3.880 4.170 -0.089 0.000 0.248 600 I C 2.420 178.306 176.117 -0.385 0.000 1.117 600 I CA 1.345 62.212 61.300 -0.721 0.000 1.404 600 I CB -0.199 37.259 38.000 -0.903 0.000 1.071 600 I HN 0.261 nan 8.210 nan 0.000 0.419 601 K N 0.314 120.582 120.400 -0.219 0.000 2.057 601 K HA -0.132 4.134 4.320 -0.089 0.000 0.207 601 K C 2.109 178.668 176.600 -0.069 0.000 1.049 601 K CA 1.222 57.442 56.287 -0.112 0.000 0.931 601 K CB -0.231 32.207 32.500 -0.104 0.000 0.714 601 K HN 0.129 nan 8.250 nan 0.000 0.440 602 V N 1.494 121.357 119.914 -0.084 0.000 2.287 602 V HA -0.300 3.766 4.120 -0.089 0.000 0.248 602 V C 2.376 178.500 176.094 0.050 0.000 1.053 602 V CA 2.122 64.413 62.300 -0.016 0.000 1.027 602 V CB -0.721 31.114 31.823 0.020 0.000 0.646 602 V HN 0.386 nan 8.190 nan 0.000 0.447 603 A N -0.423 122.413 122.820 0.028 0.000 1.908 603 A HA -0.287 3.979 4.320 -0.089 0.000 0.218 603 A C 2.152 179.968 177.584 0.387 0.000 1.181 603 A CA 2.144 54.309 52.037 0.213 0.000 0.627 603 A CB -0.526 18.503 19.000 0.047 0.000 0.818 603 A HN 0.654 nan 8.150 nan 0.000 0.445 604 E N -0.239 120.125 120.200 0.272 0.000 2.106 604 E HA -0.163 4.133 4.350 -0.089 0.000 0.192 604 E C 1.785 178.506 176.600 0.201 0.000 0.984 604 E CA 1.087 57.667 56.400 0.300 0.000 0.806 604 E CB -0.174 29.637 29.700 0.185 0.000 0.750 604 E HN 0.565 nan 8.360 nan 0.000 0.458 605 N N 0.361 119.132 118.700 0.118 0.000 2.142 605 N HA -0.113 4.574 4.740 -0.089 0.000 0.186 605 N C 1.912 177.443 175.510 0.035 0.000 1.023 605 N CA 0.825 53.909 53.050 0.057 0.000 0.852 605 N CB -0.369 38.126 38.487 0.013 0.000 0.998 605 N HN 0.002 nan 8.380 nan 0.000 0.424 606 V N 1.130 121.088 119.914 0.072 0.000 2.407 606 V HA -0.195 3.872 4.120 -0.089 0.000 0.248 606 V C 1.970 178.092 176.094 0.047 0.000 1.055 606 V CA 1.155 63.486 62.300 0.052 0.000 1.049 606 V CB -0.721 31.175 31.823 0.122 0.000 0.662 606 V HN 0.166 nan 8.190 nan 0.000 0.455 607 F N 1.190 121.088 119.950 -0.087 0.000 2.065 607 F HA -0.268 4.206 4.527 -0.088 0.000 0.298 607 F C 2.687 178.388 175.800 -0.165 0.000 1.112 607 F CA 2.400 60.235 58.000 -0.275 0.000 1.212 607 F CB -0.204 38.449 39.000 -0.578 0.000 0.975 607 F HN -0.072 nan 8.300 nan 0.000 0.476 608 R N 0.055 120.649 120.500 0.157 0.000 2.081 608 R HA -0.193 4.093 4.340 -0.089 0.000 0.235 608 R C 2.330 178.599 176.300 -0.051 0.000 1.131 608 R CA 1.959 58.102 56.100 0.073 0.000 0.960 608 R CB -0.345 30.009 30.300 0.091 0.000 0.856 608 R HN 0.453 nan 8.270 nan 0.000 0.436 609 Q N 0.091 119.820 119.800 -0.117 0.000 2.061 609 Q HA -0.180 4.106 4.340 -0.089 0.000 0.204 609 Q C 2.214 178.231 176.000 0.027 0.000 0.984 609 Q CA 1.675 57.343 55.803 -0.225 0.000 0.846 609 Q CB -0.086 28.291 28.738 -0.601 0.000 0.902 609 Q HN 0.396 nan 8.270 nan 0.000 0.421 610 L N 0.361 121.578 121.223 -0.011 0.000 2.156 610 L HA -0.146 4.140 4.340 -0.089 0.000 0.208 610 L C 2.364 179.236 176.870 0.004 0.000 1.095 610 L CA 0.714 55.595 54.840 0.069 0.000 0.770 610 L CB -0.337 41.737 42.059 0.026 0.000 0.914 610 L HN 0.105 nan 8.230 nan 0.000 0.439 611 K N -0.115 120.178 120.400 -0.178 0.000 2.097 611 K HA -0.185 4.082 4.320 -0.089 0.000 0.206 611 K C 2.156 178.730 176.600 -0.044 0.000 1.049 611 K CA 1.087 57.277 56.287 -0.162 0.000 0.933 611 K CB -0.094 32.263 32.500 -0.238 0.000 0.717 611 K HN 0.204 nan 8.250 nan 0.000 0.442 612 Q N 0.611 120.407 119.800 -0.007 0.000 2.119 612 Q HA 0.023 4.309 4.340 -0.089 0.000 0.201 612 Q C 2.068 178.049 176.000 -0.032 0.000 0.972 612 Q CA 1.023 56.837 55.803 0.019 0.000 0.847 612 Q CB -0.086 28.710 28.738 0.096 0.000 0.903 612 Q HN 0.360 nan 8.270 nan 0.000 0.433 613 I N -1.501 119.024 120.570 -0.076 0.000 2.333 613 I HA -0.181 3.935 4.170 -0.089 0.000 0.246 613 I C 0.126 175.988 176.117 -0.425 0.000 1.106 613 I CA 0.766 61.866 61.300 -0.334 0.000 1.411 613 I CB 0.158 37.828 38.000 -0.550 0.000 1.082 613 I HN 0.043 nan 8.210 nan 0.000 0.420 614 Y N 1.148 121.421 120.300 -0.045 0.000 2.638 614 Y HA 0.277 4.772 4.550 -0.092 0.000 0.367 614 Y C -1.711 174.149 175.900 -0.066 0.000 1.001 614 Y CA -1.889 56.179 58.100 -0.054 0.000 1.133 614 Y CB 0.097 38.521 38.460 -0.060 0.000 1.199 614 Y HN 0.009 nan 8.280 nan 0.000 0.642 615 P HA -0.181 nan 4.420 nan 0.000 0.226 615 P C 1.070 178.386 177.300 0.026 0.000 1.153 615 P CA 1.273 64.384 63.100 0.019 0.000 0.777 615 P CB 0.482 32.186 31.700 0.006 0.000 0.794 616 E N 0.970 121.196 120.200 0.045 0.000 2.427 616 E HA -0.062 4.234 4.350 -0.089 0.000 0.196 616 E C 0.283 176.897 176.600 0.024 0.000 1.028 616 E CA 0.504 56.925 56.400 0.035 0.000 0.864 616 E CB -0.352 29.373 29.700 0.041 0.000 0.813 616 E HN 0.239 nan 8.360 nan 0.000 0.514 617 K N 1.858 122.269 120.400 0.018 0.000 2.218 617 K HA 0.158 4.424 4.320 -0.089 0.000 0.276 617 K C 0.396 176.982 176.600 -0.023 0.000 1.022 617 K CA -0.051 56.224 56.287 -0.020 0.000 0.946 617 K CB 1.118 33.578 32.500 -0.068 0.000 1.000 617 K HN 0.148 nan 8.250 nan 0.000 0.468 618 S N 1.189 116.888 115.700 -0.002 0.000 2.600 618 S HA 0.029 4.445 4.470 -0.089 0.000 0.265 618 S C 0.518 175.142 174.600 0.040 0.000 1.325 618 S CA -0.519 57.701 58.200 0.033 0.000 1.002 618 S CB 0.756 63.988 63.200 0.053 0.000 0.921 618 S HN 0.494 nan 8.310 nan 0.000 0.554 619 D N 1.160 121.638 120.400 0.130 0.000 2.123 619 D HA -0.089 4.498 4.640 -0.089 0.000 0.196 619 D C 1.786 178.255 176.300 0.281 0.000 0.992 619 D CA 1.691 55.853 54.000 0.270 0.000 0.833 619 D CB -0.395 40.631 40.800 0.376 0.000 0.954 619 D HN 0.730 nan 8.370 nan 0.000 0.455 620 E N 0.681 121.030 120.200 0.249 0.000 2.106 620 E HA -0.099 4.197 4.350 -0.089 0.000 0.192 620 E C 1.975 178.693 176.600 0.197 0.000 0.984 620 E CA 0.668 57.231 56.400 0.273 0.000 0.806 620 E CB -0.142 29.669 29.700 0.186 0.000 0.750 620 E HN 0.417 nan 8.360 nan 0.000 0.458 621 E N 0.098 120.355 120.200 0.095 0.000 2.110 621 E HA -0.149 4.148 4.350 -0.089 0.000 0.193 621 E C 1.852 178.453 176.600 0.002 0.000 0.988 621 E CA 0.684 57.102 56.400 0.031 0.000 0.804 621 E CB -0.016 29.671 29.700 -0.020 0.000 0.745 621 E HN 0.210 nan 8.360 nan 0.000 0.458 622 I N -0.205 120.327 120.570 -0.064 0.000 2.202 622 I HA -0.229 3.887 4.170 -0.089 0.000 0.242 622 I C 2.032 178.162 176.117 0.022 0.000 1.091 622 I CA 1.322 62.504 61.300 -0.198 0.000 1.368 622 I CB -1.201 36.381 38.000 -0.697 0.000 1.058 622 I HN 0.308 nan 8.210 nan 0.000 0.410 623 W N 1.319 122.771 121.300 0.253 0.000 2.342 623 W HA -0.260 4.341 4.660 -0.098 0.000 0.297 623 W C 2.645 179.274 176.519 0.183 0.000 1.213 623 W CA 0.587 58.102 57.345 0.284 0.000 1.251 623 W CB -0.275 29.354 29.460 0.283 0.000 1.136 623 W HN 0.016 nan 8.180 nan 0.000 0.526 624 K N 0.483 121.087 120.400 0.340 0.000 2.147 624 K HA -0.136 4.131 4.320 -0.089 0.000 0.205 624 K C 1.770 178.466 176.600 0.160 0.000 1.049 624 K CA 1.498 57.900 56.287 0.193 0.000 0.936 624 K CB -0.489 32.069 32.500 0.096 0.000 0.722 624 K HN 0.115 nan 8.250 nan 0.000 0.446 625 M N -0.200 119.487 119.600 0.145 0.000 2.394 625 M HA 0.028 4.454 4.480 -0.089 0.000 0.264 625 M C 0.080 176.498 176.300 0.197 0.000 1.073 625 M CA 0.609 55.989 55.300 0.135 0.000 1.111 625 M CB 0.081 32.717 32.600 0.060 0.000 1.401 625 M HN -0.043 nan 8.290 nan 0.000 0.448 626 I N 0.304 121.029 120.570 0.258 0.000 2.396 626 I HA 0.318 4.434 4.170 -0.089 0.000 0.292 626 I C 0.563 176.825 176.117 0.243 0.000 0.999 626 I CA -0.577 60.903 61.300 0.299 0.000 1.310 626 I CB 1.281 39.555 38.000 0.457 0.000 1.404 626 I HN 0.006 nan 8.210 nan 0.000 0.496 627 G N 6.289 115.205 108.800 0.193 0.000 2.533 627 G HA2 0.793 4.699 3.960 -0.089 0.000 0.304 627 G HA3 0.793 4.699 3.960 -0.089 0.000 0.304 627 G C -1.264 173.727 174.900 0.150 0.000 1.263 627 G CA -0.601 44.564 45.100 0.107 0.000 0.964 627 G HN 0.423 nan 8.290 nan 0.000 0.479 628 L N 0.365 121.658 121.223 0.117 0.000 2.386 628 L HA 0.591 4.877 4.340 -0.089 0.000 0.271 628 L C -0.470 176.503 176.870 0.173 0.000 0.993 628 L CA -0.744 54.181 54.840 0.142 0.000 0.819 628 L CB 2.779 44.910 42.059 0.119 0.000 1.294 628 L HN 0.407 nan 8.230 nan 0.000 0.414 629 T N 2.610 117.262 114.554 0.163 0.000 2.991 629 T HA 0.387 4.684 4.350 -0.089 0.000 0.347 629 T C -2.623 172.114 174.700 0.061 0.000 1.122 629 T CA -1.182 61.026 62.100 0.181 0.000 1.062 629 T CB 1.471 70.478 68.868 0.230 0.000 1.043 629 T HN 0.218 nan 8.240 nan 0.000 0.491 630 P HA 0.404 nan 4.420 nan 0.000 0.278 630 P C -0.570 176.595 177.300 -0.226 0.000 1.266 630 P CA -0.976 61.923 63.100 -0.335 0.000 0.807 630 P CB 0.724 31.805 31.700 -1.032 0.000 1.094 631 M N 2.210 121.632 119.600 -0.297 0.000 2.088 631 M HA 0.360 4.786 4.480 -0.089 0.000 0.346 631 M C -0.159 175.978 176.300 -0.272 0.000 1.111 631 M CA -1.005 54.199 55.300 -0.159 0.000 1.017 631 M CB 0.029 32.561 32.600 -0.114 0.000 1.568 631 M HN 0.213 nan 8.290 nan 0.000 0.445 632 I N 3.141 123.475 120.570 -0.393 0.000 2.696 632 I HA 0.684 4.800 4.170 -0.089 0.000 0.284 632 I C 0.875 176.697 176.117 -0.492 0.000 1.129 632 I CA 0.156 61.064 61.300 -0.653 0.000 1.410 632 I CB 0.124 37.275 38.000 -1.415 0.000 1.399 632 I HN 0.942 nan 8.210 nan 0.000 0.579 633 G N 4.055 112.618 108.800 -0.396 0.000 2.596 633 G HA2 -0.291 3.616 3.960 -0.089 0.000 0.295 633 G HA3 -0.291 3.616 3.960 -0.089 0.000 0.295 633 G C 0.019 174.889 174.900 -0.051 0.000 1.240 633 G CA 0.109 45.120 45.100 -0.148 0.000 0.985 633 G HN 1.136 nan 8.290 nan 0.000 0.555 634 V N 2.147 122.032 119.914 -0.048 0.000 2.585 634 V HA 0.437 4.503 4.120 -0.089 0.000 0.296 634 V C 0.671 176.725 176.094 -0.066 0.000 1.035 634 V CA 0.368 62.646 62.300 -0.037 0.000 1.084 634 V CB 0.456 32.270 31.823 -0.014 0.000 0.953 634 V HN 0.751 nan 8.190 nan 0.000 0.483 635 N N 4.383 123.030 118.700 -0.088 0.000 2.476 635 N HA 0.348 5.034 4.740 -0.089 0.000 0.276 635 N C 0.823 176.246 175.510 -0.144 0.000 1.204 635 N CA -0.448 52.522 53.050 -0.133 0.000 0.974 635 N CB 0.671 39.041 38.487 -0.195 0.000 1.204 635 N HN 0.653 nan 8.380 nan 0.000 0.543 636 D N -0.262 120.049 120.400 -0.148 0.000 2.221 636 D HA -0.165 4.421 4.640 -0.089 0.000 0.204 636 D C 0.351 176.547 176.300 -0.173 0.000 0.982 636 D CA 1.149 55.093 54.000 -0.094 0.000 0.857 636 D CB -0.037 40.761 40.800 -0.004 0.000 0.934 636 D HN 0.636 nan 8.370 nan 0.000 0.475 637 D N 0.078 120.194 120.400 -0.474 0.000 2.328 637 D HA -0.066 4.520 4.640 -0.089 0.000 0.226 637 D C 0.558 176.674 176.300 -0.308 0.000 1.066 637 D CA 0.155 53.730 54.000 -0.709 0.000 0.861 637 D CB 0.311 40.216 40.800 -1.491 0.000 0.912 637 D HN -0.170 nan 8.370 nan 0.000 0.521 638 K N -1.011 119.275 120.400 -0.190 0.000 3.583 638 K HA -0.157 4.110 4.320 -0.089 0.000 0.287 638 K C 0.365 176.911 176.600 -0.091 0.000 1.269 638 K CA 1.073 57.300 56.287 -0.100 0.000 0.998 638 K CB -2.676 29.789 32.500 -0.058 0.000 1.284 638 K HN 0.510 nan 8.250 nan 0.000 0.472 639 S N -0.087 115.536 115.700 -0.129 0.000 2.600 639 S HA 0.534 4.950 4.470 -0.089 0.000 0.265 639 S C 0.435 175.003 174.600 -0.053 0.000 1.325 639 S CA -0.353 57.794 58.200 -0.087 0.000 1.002 639 S CB 1.812 64.950 63.200 -0.104 0.000 0.921 639 S HN 0.095 nan 8.310 nan 0.000 0.554 640 V N 2.065 121.971 119.914 -0.013 0.000 2.483 640 V HA 0.387 4.453 4.120 -0.089 0.000 0.297 640 V C -0.873 175.268 176.094 0.078 0.000 1.027 640 V CA -0.681 61.635 62.300 0.026 0.000 0.855 640 V CB 1.078 32.913 31.823 0.019 0.000 0.995 640 V HN 0.876 nan 8.190 nan 0.000 0.424 641 F N 5.604 125.543 119.950 -0.018 0.000 2.405 641 F HA 0.465 4.914 4.527 -0.130 0.000 0.358 641 F C 1.121 177.028 175.800 0.179 0.000 1.151 641 F CA -0.204 57.825 58.000 0.049 0.000 1.161 641 F CB 0.641 39.656 39.000 0.024 0.000 1.245 641 F HN 0.686 nan 8.300 nan 0.000 0.545 642 T N 2.550 117.039 114.554 -0.109 0.000 2.788 642 T HA 0.142 4.439 4.350 -0.089 0.000 0.280 642 T C 1.105 175.805 174.700 -0.000 0.000 0.984 642 T CA -0.770 61.363 62.100 0.055 0.000 0.972 642 T CB 1.244 70.075 68.868 -0.063 0.000 1.039 642 T HN 0.633 nan 8.240 nan 0.000 0.530 643 L N 0.376 121.510 121.223 -0.149 0.000 2.131 643 L HA 0.030 4.316 4.340 -0.089 0.000 0.210 643 L C 2.703 179.375 176.870 -0.330 0.000 1.092 643 L CA 1.940 56.434 54.840 -0.577 0.000 0.759 643 L CB -1.014 40.710 42.059 -0.558 0.000 0.903 643 L HN 0.974 nan 8.230 nan 0.000 0.435 644 E N -0.856 119.208 120.200 -0.226 0.000 2.077 644 E HA -0.247 4.049 4.350 -0.089 0.000 0.193 644 E C 1.668 178.126 176.600 -0.237 0.000 0.989 644 E CA 1.444 57.730 56.400 -0.189 0.000 0.800 644 E CB -0.040 29.576 29.700 -0.141 0.000 0.746 644 E HN 0.530 nan 8.360 nan 0.000 0.452 645 D N 0.288 120.470 120.400 -0.363 0.000 2.123 645 D HA -0.189 4.397 4.640 -0.089 0.000 0.196 645 D C 1.860 177.890 176.300 -0.451 0.000 0.992 645 D CA 1.383 55.038 54.000 -0.574 0.000 0.833 645 D CB -0.282 39.800 40.800 -1.195 0.000 0.954 645 D HN 0.314 nan 8.370 nan 0.000 0.455 646 A N 0.832 123.473 122.820 -0.298 0.000 1.883 646 A HA -0.261 4.005 4.320 -0.089 0.000 0.217 646 A C 2.195 179.694 177.584 -0.141 0.000 1.186 646 A CA 2.049 54.134 52.037 0.079 0.000 0.624 646 A CB -0.699 18.458 19.000 0.262 0.000 0.822 646 A HN 0.146 nan 8.150 nan 0.000 0.444 647 Q N -0.207 119.498 119.800 -0.158 0.000 2.084 647 Q HA -0.193 4.093 4.340 -0.089 0.000 0.202 647 Q C 2.153 178.097 176.000 -0.093 0.000 0.978 647 Q CA 2.251 57.976 55.803 -0.130 0.000 0.844 647 Q CB -0.412 28.258 28.738 -0.113 0.000 0.898 647 Q HN 0.773 nan 8.270 nan 0.000 0.426 648 Q N -0.672 119.074 119.800 -0.089 0.000 2.084 648 Q HA -0.155 4.131 4.340 -0.089 0.000 0.202 648 Q C 1.986 177.995 176.000 0.016 0.000 0.978 648 Q CA 1.341 57.121 55.803 -0.038 0.000 0.844 648 Q CB -0.209 28.491 28.738 -0.064 0.000 0.898 648 Q HN 0.329 nan 8.270 nan 0.000 0.426 649 L N 0.166 121.385 121.223 -0.007 0.000 2.056 649 L HA -0.129 4.157 4.340 -0.089 0.000 0.207 649 L C 2.128 179.020 176.870 0.036 0.000 1.078 649 L CA 1.293 56.160 54.840 0.045 0.000 0.749 649 L CB -0.407 41.723 42.059 0.120 0.000 0.901 649 L HN -0.014 nan 8.230 nan 0.000 0.433 650 V N -0.141 119.703 119.914 -0.116 0.000 2.287 650 V HA -0.306 3.760 4.120 -0.089 0.000 0.248 650 V C 2.258 178.389 176.094 0.061 0.000 1.053 650 V CA 2.020 64.257 62.300 -0.105 0.000 1.027 650 V CB -0.739 30.957 31.823 -0.212 0.000 0.646 650 V HN 0.456 nan 8.190 nan 0.000 0.447 651 D N -1.450 118.976 120.400 0.043 0.000 2.117 651 D HA -0.217 4.370 4.640 -0.089 0.000 0.197 651 D C 1.718 178.086 176.300 0.113 0.000 0.987 651 D CA 1.404 55.436 54.000 0.053 0.000 0.829 651 D CB -0.269 40.546 40.800 0.024 0.000 0.961 651 D HN 0.671 nan 8.370 nan 0.000 0.460 652 W N 1.912 123.206 121.300 -0.011 0.000 2.355 652 W HA -0.155 4.522 4.660 0.028 0.000 0.309 652 W C 2.408 178.960 176.519 0.055 0.000 1.206 652 W CA 2.344 59.700 57.345 0.018 0.000 1.284 652 W CB -0.190 29.232 29.460 -0.064 0.000 1.145 652 W HN -0.044 nan 8.180 nan 0.000 0.502 653 A N 0.339 123.359 122.820 0.333 0.000 1.902 653 A HA -0.191 4.075 4.320 -0.089 0.000 0.217 653 A C 1.955 179.701 177.584 0.271 0.000 1.181 653 A CA 1.982 54.154 52.037 0.227 0.000 0.623 653 A CB -1.000 18.071 19.000 0.117 0.000 0.818 653 A HN 0.413 nan 8.150 nan 0.000 0.443 654 I N -0.700 120.046 120.570 0.293 0.000 2.179 654 I HA -0.305 3.811 4.170 -0.089 0.000 0.242 654 I C 2.808 178.938 176.117 0.022 0.000 1.088 654 I CA 1.801 63.217 61.300 0.193 0.000 1.357 654 I CB -0.338 37.621 38.000 -0.070 0.000 1.051 654 I HN 0.522 nan 8.210 nan 0.000 0.409 655 Q N 0.463 120.188 119.800 -0.126 0.000 2.135 655 Q HA -0.257 4.029 4.340 -0.089 0.000 0.204 655 Q C 1.696 177.398 176.000 -0.497 0.000 0.981 655 Q CA 1.846 57.475 55.803 -0.289 0.000 0.856 655 Q CB -0.020 28.525 28.738 -0.322 0.000 0.902 655 Q HN 0.594 nan 8.270 nan 0.000 0.425 656 H N -0.003 118.669 119.070 -0.663 0.000 2.539 656 H HA 0.204 4.715 4.556 -0.075 0.000 0.267 656 H C -0.233 174.802 175.328 -0.489 0.000 0.982 656 H CA 0.348 55.868 56.048 -0.880 0.000 1.146 656 H CB 0.391 29.053 29.762 -1.833 0.000 1.382 656 H HN 0.159 nan 8.280 nan 0.000 0.577 657 K N 0.611 120.939 120.400 -0.119 0.000 3.148 657 K HA -0.186 4.080 4.320 -0.089 0.000 0.267 657 K C -0.112 176.582 176.600 0.158 0.000 0.996 657 K CA 0.592 56.851 56.287 -0.047 0.000 0.737 657 K CB -2.056 30.437 32.500 -0.011 0.000 1.308 657 K HN 0.558 nan 8.250 nan 0.000 0.470 658 I N -3.426 117.268 120.570 0.206 0.000 3.004 658 I HA 0.197 4.314 4.170 -0.089 0.000 0.287 658 I C 1.696 178.075 176.117 0.435 0.000 1.144 658 I CA 0.195 61.695 61.300 0.333 0.000 1.353 658 I CB 0.867 39.041 38.000 0.291 0.000 1.417 658 I HN 0.057 nan 8.210 nan 0.000 0.602 659 G N 2.622 111.588 108.800 0.277 0.000 2.408 659 G HA2 0.066 3.972 3.960 -0.089 0.000 0.217 659 G HA3 0.066 3.972 3.960 -0.089 0.000 0.217 659 G C 0.467 175.362 174.900 -0.007 0.000 1.150 659 G CA 0.825 45.993 45.100 0.113 0.000 0.776 659 G HN 1.017 nan 8.290 nan 0.000 0.542 660 S N -1.894 113.750 115.700 -0.093 0.000 2.587 660 S HA 0.689 5.105 4.470 -0.089 0.000 0.269 660 S C -1.376 172.999 174.600 -0.375 0.000 1.154 660 S CA -0.998 56.936 58.200 -0.443 0.000 0.824 660 S CB 1.615 64.044 63.200 -1.284 0.000 1.118 660 S HN 0.130 nan 8.310 nan 0.000 0.462 661 L N 0.624 121.668 121.223 -0.299 0.000 2.350 661 L HA 0.995 5.281 4.340 -0.089 0.000 0.260 661 L C -0.095 176.943 176.870 0.280 0.000 1.015 661 L CA -0.828 54.009 54.840 -0.006 0.000 0.821 661 L CB 2.087 44.127 42.059 -0.031 0.000 1.370 661 L HN 1.172 nan 8.230 nan 0.000 0.416 662 A N 1.128 124.147 122.820 0.331 0.000 2.588 662 A HA 0.936 5.202 4.320 -0.089 0.000 0.290 662 A C -1.771 175.966 177.584 0.255 0.000 1.136 662 A CA -0.396 51.774 52.037 0.221 0.000 0.681 662 A CB 1.998 21.087 19.000 0.149 0.000 1.282 662 A HN 0.592 nan 8.150 nan 0.000 0.421 663 F N -2.716 117.318 119.950 0.141 0.000 2.686 663 F HA 0.733 5.204 4.527 -0.092 0.000 0.311 663 F C -1.367 174.498 175.800 0.109 0.000 1.128 663 F CA -1.924 56.076 58.000 -0.001 0.000 0.946 663 F CB 1.139 39.914 39.000 -0.375 0.000 1.336 663 F HN 0.738 nan 8.300 nan 0.000 0.457 664 W N 3.908 125.352 121.300 0.240 0.000 2.291 664 W HA 0.629 5.232 4.660 -0.095 0.000 0.312 664 W C -1.166 175.388 176.519 0.057 0.000 1.061 664 W CA -0.238 57.171 57.345 0.106 0.000 1.296 664 W CB 1.441 30.853 29.460 -0.079 0.000 1.223 664 W HN 0.951 nan 8.180 nan 0.000 0.421 665 S N 2.277 117.826 115.700 -0.251 0.000 2.656 665 S HA 0.348 4.765 4.470 -0.089 0.000 0.273 665 S C 0.094 174.633 174.600 -0.102 0.000 1.168 665 S CA -0.800 57.100 58.200 -0.501 0.000 0.817 665 S CB 1.997 64.279 63.200 -1.529 0.000 1.146 665 S HN 0.118 nan 8.310 nan 0.000 0.475 666 V N 1.275 121.069 119.914 -0.200 0.000 2.287 666 V HA -0.156 3.911 4.120 -0.089 0.000 0.248 666 V C 1.814 177.905 176.094 -0.004 0.000 1.053 666 V CA 2.327 64.594 62.300 -0.057 0.000 1.027 666 V CB -0.754 30.813 31.823 -0.428 0.000 0.646 666 V HN 0.904 nan 8.190 nan 0.000 0.447 667 D N -0.535 119.786 120.400 -0.132 0.000 2.371 667 D HA -0.055 4.531 4.640 -0.089 0.000 0.221 667 D C 2.119 178.448 176.300 0.048 0.000 0.986 667 D CA 0.540 54.571 54.000 0.052 0.000 0.899 667 D CB -0.065 40.753 40.800 0.030 0.000 0.902 667 D HN 0.438 nan 8.370 nan 0.000 0.530 668 R N 0.431 120.866 120.500 -0.107 0.000 2.317 668 R HA -0.007 4.280 4.340 -0.089 0.000 0.208 668 R C 0.450 176.610 176.300 -0.232 0.000 0.914 668 R CA -0.012 56.013 56.100 -0.125 0.000 1.060 668 R CB 0.316 30.507 30.300 -0.182 0.000 1.015 668 R HN -0.103 nan 8.270 nan 0.000 0.498 669 D N 1.286 121.454 120.400 -0.385 0.000 2.934 669 D HA 0.010 4.597 4.640 -0.089 0.000 0.237 669 D C -0.703 175.030 176.300 -0.945 0.000 1.158 669 D CA 0.349 54.045 54.000 -0.506 0.000 0.971 669 D CB -0.286 40.410 40.800 -0.174 0.000 1.123 669 D HN 0.187 nan 8.370 nan 0.000 0.467 670 H N 0.127 119.031 119.070 -0.277 0.000 2.930 670 H HA 0.339 4.842 4.556 -0.088 0.000 0.371 670 H C -2.446 172.815 175.328 -0.111 0.000 1.169 670 H CA -1.649 54.242 56.048 -0.262 0.000 1.157 670 H CB 1.950 31.570 29.762 -0.236 0.000 1.789 670 H HN 0.074 nan 8.280 nan 0.000 0.547 671 P HA 0.271 nan 4.420 nan 0.000 0.272 671 P C 0.053 177.296 177.300 -0.094 0.000 1.223 671 P CA -0.027 63.065 63.100 -0.012 0.000 0.784 671 P CB 1.209 32.895 31.700 -0.024 0.000 0.923 672 G N 0.810 109.493 108.800 -0.195 0.000 2.682 672 G HA2 0.540 4.446 3.960 -0.089 0.000 0.290 672 G HA3 0.540 4.446 3.960 -0.089 0.000 0.290 672 G C -3.264 171.426 174.900 -0.350 0.000 1.425 672 G CA -1.479 43.258 45.100 -0.606 0.000 0.807 672 G HN 0.196 nan 8.290 nan 0.000 0.482 673 P HA 0.171 nan 4.420 nan 0.000 0.264 673 P C 0.346 177.617 177.300 -0.047 0.000 1.183 673 P CA 0.236 63.256 63.100 -0.134 0.000 0.763 673 P CB 0.271 31.915 31.700 -0.093 0.000 0.807 674 T N 2.920 117.461 114.554 -0.022 0.000 2.831 674 T HA 0.270 4.566 4.350 -0.089 0.000 0.291 674 T C 1.506 176.220 174.700 0.024 0.000 0.981 674 T CA 1.275 63.378 62.100 0.004 0.000 1.174 674 T CB -0.438 68.430 68.868 -0.000 0.000 0.929 674 T HN 0.835 nan 8.240 nan 0.000 0.532 675 G N 3.162 111.984 108.800 0.037 0.000 2.184 675 G HA2 -0.235 3.671 3.960 -0.089 0.000 0.264 675 G HA3 -0.235 3.671 3.960 -0.089 0.000 0.264 675 G C -0.073 174.856 174.900 0.050 0.000 0.975 675 G CA -0.109 45.010 45.100 0.032 0.000 0.642 675 G HN 0.746 nan 8.290 nan 0.000 0.536 676 E N 0.226 120.486 120.200 0.100 0.000 2.259 676 E HA 0.423 4.719 4.350 -0.089 0.000 0.281 676 E C 0.143 176.799 176.600 0.094 0.000 1.037 676 E CA -0.562 55.914 56.400 0.127 0.000 0.854 676 E CB 1.989 31.807 29.700 0.197 0.000 1.051 676 E HN 0.115 nan 8.360 nan 0.000 0.409 677 V N 3.023 122.945 119.914 0.013 0.000 2.432 677 V HA 0.250 4.316 4.120 -0.089 0.000 0.271 677 V C 0.197 176.225 176.094 -0.111 0.000 1.046 677 V CA 0.017 62.286 62.300 -0.051 0.000 0.945 677 V CB 1.095 32.903 31.823 -0.025 0.000 0.992 677 V HN 0.602 nan 8.190 nan 0.000 0.471 678 S N 5.771 121.330 115.700 -0.234 0.000 2.550 678 S HA 0.589 5.006 4.470 -0.089 0.000 0.270 678 S C -2.410 172.085 174.600 -0.174 0.000 1.145 678 S CA -1.021 57.013 58.200 -0.276 0.000 0.852 678 S CB 2.568 65.365 63.200 -0.672 0.000 1.119 678 S HN 0.502 nan 8.310 nan 0.000 0.465 679 P HA 0.214 nan 4.420 nan 0.000 0.249 679 P C 0.644 177.927 177.300 -0.029 0.000 1.229 679 P CA 0.300 63.415 63.100 0.024 0.000 0.788 679 P CB 0.007 31.761 31.700 0.091 0.000 1.072 680 L N -1.215 119.960 121.223 -0.081 0.000 2.731 680 L HA 0.246 4.532 4.340 -0.089 0.000 0.240 680 L C 0.671 177.593 176.870 0.087 0.000 1.120 680 L CA -0.165 54.678 54.840 0.004 0.000 0.913 680 L CB -0.231 41.843 42.059 0.025 0.000 1.213 680 L HN 0.196 nan 8.230 nan 0.000 0.515 681 H N -2.545 116.539 119.070 0.024 0.000 2.932 681 H HA 0.370 4.871 4.556 -0.090 0.000 0.307 681 H C -0.046 175.254 175.328 -0.046 0.000 1.391 681 H CA -1.238 54.815 56.048 0.009 0.000 1.130 681 H CB 0.737 30.500 29.762 0.000 0.000 1.836 681 H HN -0.039 nan 8.280 nan 0.000 0.522 682 R N 0.225 120.804 120.500 0.132 0.000 2.509 682 R HA 0.410 4.696 4.340 -0.089 0.000 0.300 682 R C 0.516 176.870 176.300 0.091 0.000 0.985 682 R CA -0.045 56.043 56.100 -0.020 0.000 1.092 682 R CB 0.168 30.332 30.300 -0.227 0.000 1.237 682 R HN 1.079 nan 8.270 nan 0.000 0.546 683 G N 1.341 110.349 108.800 0.348 0.000 2.203 683 G HA2 -0.360 3.547 3.960 -0.089 0.000 0.263 683 G HA3 -0.360 3.547 3.960 -0.089 0.000 0.263 683 G C 0.117 175.059 174.900 0.069 0.000 1.012 683 G CA 0.997 46.211 45.100 0.189 0.000 0.749 683 G HN 0.708 nan 8.290 nan 0.000 0.512 684 T N -3.373 111.214 114.554 0.056 0.000 2.888 684 T HA 0.617 4.913 4.350 -0.089 0.000 0.288 684 T C 0.866 175.588 174.700 0.037 0.000 1.063 684 T CA 0.090 62.222 62.100 0.052 0.000 1.010 684 T CB 1.626 70.556 68.868 0.102 0.000 1.214 684 T HN 0.426 nan 8.240 nan 0.000 0.533 685 N N -0.413 118.309 118.700 0.038 0.000 2.270 685 N HA 0.044 4.731 4.740 -0.089 0.000 0.198 685 N C -0.706 174.825 175.510 0.034 0.000 1.117 685 N CA -0.308 52.754 53.050 0.020 0.000 0.845 685 N CB -0.238 38.253 38.487 0.008 0.000 0.980 685 N HN 0.611 nan 8.380 nan 0.000 0.486 686 D N 2.880 123.324 120.400 0.073 0.000 2.443 686 D HA 0.101 4.688 4.640 -0.089 0.000 0.239 686 D C -2.026 174.304 176.300 0.051 0.000 1.136 686 D CA -0.606 53.439 54.000 0.074 0.000 0.879 686 D CB 1.036 41.919 40.800 0.139 0.000 1.195 686 D HN 0.232 nan 8.370 nan 0.000 0.443 687 P HA -0.006 nan 4.420 nan 0.000 0.271 687 P C -0.227 177.058 177.300 -0.024 0.000 1.244 687 P CA -0.365 62.749 63.100 0.024 0.000 0.793 687 P CB 0.581 32.316 31.700 0.058 0.000 0.984 688 D N 0.175 120.520 120.400 -0.092 0.000 2.583 688 D HA -0.130 4.457 4.640 -0.089 0.000 0.232 688 D C 0.505 176.629 176.300 -0.294 0.000 1.128 688 D CA 0.935 54.699 54.000 -0.393 0.000 0.859 688 D CB -0.240 40.326 40.800 -0.390 0.000 1.169 688 D HN 0.534 nan 8.370 nan 0.000 0.481 689 W N -0.181 121.065 121.300 -0.090 0.000 2.560 689 W HA -0.335 4.270 4.660 -0.092 0.000 0.279 689 W C 1.602 177.956 176.519 -0.275 0.000 1.090 689 W CA 0.169 57.389 57.345 -0.208 0.000 0.535 689 W CB -2.014 27.269 29.460 -0.295 0.000 2.121 689 W HN 0.560 nan 8.180 nan 0.000 1.314 690 A N -0.401 122.466 122.820 0.079 0.000 1.902 690 A HA -0.080 4.187 4.320 -0.089 0.000 0.217 690 A C 1.496 179.155 177.584 0.125 0.000 1.181 690 A CA 1.898 53.994 52.037 0.098 0.000 0.623 690 A CB -0.782 18.252 19.000 0.055 0.000 0.818 690 A HN 0.320 nan 8.150 nan 0.000 0.443 691 F N 0.544 120.542 119.950 0.080 0.000 2.163 691 F HA -0.093 4.373 4.527 -0.101 0.000 0.297 691 F C 2.831 178.892 175.800 0.436 0.000 1.094 691 F CA 1.455 59.553 58.000 0.164 0.000 1.290 691 F CB -0.542 38.333 39.000 -0.209 0.000 1.017 691 F HN 0.125 nan 8.300 nan 0.000 0.483 692 S N -0.973 115.121 115.700 0.657 0.000 2.365 692 S HA -0.262 4.154 4.470 -0.089 0.000 0.225 692 S C 1.765 176.677 174.600 0.520 0.000 1.039 692 S CA 1.751 60.365 58.200 0.691 0.000 1.033 692 S CB -0.754 62.783 63.200 0.560 0.000 0.887 692 S HN 0.532 nan 8.310 nan 0.000 0.447 693 H N -0.272 119.038 119.070 0.401 0.000 2.389 693 H HA 0.008 4.510 4.556 -0.090 0.000 0.299 693 H C 2.123 177.572 175.328 0.201 0.000 1.081 693 H CA 1.082 57.296 56.048 0.277 0.000 1.345 693 H CB -0.033 29.869 29.762 0.233 0.000 1.393 693 H HN 0.157 nan 8.280 nan 0.000 0.520 694 V N 0.486 120.581 119.914 0.301 0.000 2.307 694 V HA -0.242 3.824 4.120 -0.089 0.000 0.245 694 V C 1.869 178.024 176.094 0.102 0.000 1.045 694 V CA 1.646 64.039 62.300 0.154 0.000 1.024 694 V CB -0.543 31.314 31.823 0.057 0.000 0.651 694 V HN 0.299 nan 8.190 nan 0.000 0.449 695 F N -0.200 119.703 119.950 -0.078 0.000 2.234 695 F HA -0.112 4.358 4.527 -0.094 0.000 0.299 695 F C 2.275 177.829 175.800 -0.409 0.000 1.087 695 F CA 1.151 58.888 58.000 -0.439 0.000 1.340 695 F CB -0.693 37.600 39.000 -1.179 0.000 1.031 695 F HN -0.072 nan 8.300 nan 0.000 0.500 696 V N 0.079 120.008 119.914 0.025 0.000 2.594 696 V HA -0.303 3.764 4.120 -0.089 0.000 0.253 696 V C 2.153 178.365 176.094 0.197 0.000 1.069 696 V CA 1.649 64.075 62.300 0.210 0.000 1.082 696 V CB -0.604 31.431 31.823 0.353 0.000 0.680 696 V HN 0.305 nan 8.190 nan 0.000 0.469 697 K N -0.601 119.883 120.400 0.141 0.000 2.211 697 K HA -0.218 4.048 4.320 -0.089 0.000 0.204 697 K C 2.005 178.652 176.600 0.078 0.000 1.047 697 K CA 1.721 58.063 56.287 0.091 0.000 0.935 697 K CB -0.362 32.163 32.500 0.042 0.000 0.728 697 K HN 0.509 nan 8.250 nan 0.000 0.452 698 F N 1.668 121.604 119.950 -0.023 0.000 2.095 698 F HA -0.203 4.275 4.527 -0.082 0.000 0.298 698 F C 2.035 177.935 175.800 0.167 0.000 1.104 698 F CA 1.583 59.602 58.000 0.032 0.000 1.232 698 F CB -0.126 38.896 39.000 0.036 0.000 0.987 698 F HN -0.095 nan 8.300 nan 0.000 0.475 699 M N -0.115 119.560 119.600 0.125 0.000 2.175 699 M HA -0.161 4.265 4.480 -0.089 0.000 0.264 699 M C 2.024 178.418 176.300 0.158 0.000 1.063 699 M CA 1.648 57.005 55.300 0.094 0.000 1.119 699 M CB -0.597 32.026 32.600 0.038 0.000 1.377 699 M HN 0.201 nan 8.290 nan 0.000 0.415 700 E N 0.718 121.018 120.200 0.166 0.000 2.153 700 E HA -0.155 4.142 4.350 -0.089 0.000 0.194 700 E C 2.067 178.644 176.600 -0.038 0.000 0.988 700 E CA 1.153 57.642 56.400 0.148 0.000 0.811 700 E CB -0.167 29.616 29.700 0.138 0.000 0.746 700 E HN 0.500 nan 8.360 nan 0.000 0.466 701 A N 0.587 123.263 122.820 -0.240 0.000 1.978 701 A HA -0.145 4.122 4.320 -0.089 0.000 0.220 701 A C 1.338 178.563 177.584 -0.599 0.000 1.170 701 A CA 1.118 52.831 52.037 -0.541 0.000 0.636 701 A CB -0.418 18.019 19.000 -0.939 0.000 0.810 701 A HN 0.232 nan 8.150 nan 0.000 0.448 702 F N -1.311 118.564 119.950 -0.125 0.000 2.850 702 F HA 0.459 4.930 4.527 -0.094 0.000 0.306 702 F C 1.525 177.346 175.800 0.036 0.000 1.162 702 F CA 0.469 58.424 58.000 -0.076 0.000 1.327 702 F CB 0.619 39.537 39.000 -0.135 0.000 0.953 702 F HN 0.320 nan 8.300 nan 0.000 0.507 703 G N -0.445 108.452 108.800 0.162 0.000 2.218 703 G HA2 -0.325 3.582 3.960 -0.089 0.000 0.216 703 G HA3 -0.325 3.582 3.960 -0.089 0.000 0.216 703 G C -0.008 175.006 174.900 0.189 0.000 0.994 703 G CA -0.581 44.611 45.100 0.153 0.000 0.637 703 G HN 0.326 nan 8.290 nan 0.000 0.505 704 Y N 1.996 122.370 120.300 0.122 0.000 2.511 704 Y HA 0.539 5.036 4.550 -0.087 0.000 0.332 704 Y C 0.378 176.358 175.900 0.134 0.000 1.177 704 Y CA 1.102 59.295 58.100 0.155 0.000 1.422 704 Y CB 1.269 39.852 38.460 0.206 0.000 1.271 704 Y HN 0.190 nan 8.280 nan 0.000 0.550 705 T N 7.533 121.776 114.554 -0.518 0.000 2.952 705 T HA 0.526 4.822 4.350 -0.089 0.000 0.305 705 T C -2.237 172.162 174.700 -0.502 0.000 1.064 705 T CA -0.517 61.344 62.100 -0.398 0.000 1.008 705 T CB 0.311 69.089 68.868 -0.149 0.000 1.078 705 T HN 0.494 nan 8.240 nan 0.000 0.459 706 F N 4.148 123.815 119.950 -0.472 0.000 2.588 706 F HA 0.638 5.112 4.527 -0.089 0.000 0.318 706 F C -0.258 175.463 175.800 -0.131 0.000 1.155 706 F CA -0.521 57.299 58.000 -0.300 0.000 0.967 706 F CB 1.705 40.559 39.000 -0.245 0.000 1.236 706 F HN 0.629 nan 8.300 nan 0.000 0.455 707 S N 0.000 115.252 115.700 -0.746 0.000 2.498 707 S HA 0.000 4.416 4.470 -0.089 0.000 0.327 707 S CA 0.000 57.855 58.200 -0.576 0.000 1.107 707 S CB 0.000 63.001 63.200 -0.331 0.000 0.593 707 S HN 0.000 nan 8.310 nan 0.000 0.517