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_B 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 3.963 3.960 0.005 0.000 0.244 407 G C 0.000 174.888 174.900 -0.020 0.000 0.946 407 G CA 0.000 45.076 45.100 -0.040 0.000 0.502 408 P HA 0.207 nan 4.420 nan 0.000 0.240 408 P C 0.652 177.950 177.300 -0.003 0.000 1.190 408 P CA 0.645 63.737 63.100 -0.014 0.000 0.781 408 P CB 0.355 32.041 31.700 -0.022 0.000 0.931 409 N N -0.925 117.772 118.700 -0.005 0.000 2.170 409 N HA 0.366 5.109 4.740 0.005 0.000 0.222 409 N C -0.164 175.367 175.510 0.035 0.000 1.218 409 N CA 0.077 53.135 53.050 0.013 0.000 0.889 409 N CB 1.483 39.974 38.487 0.006 0.000 1.083 409 N HN 0.023 nan 8.380 nan 0.000 0.520 410 A N 0.482 123.320 122.820 0.030 0.000 2.604 410 A HA 0.564 4.887 4.320 0.005 0.000 0.295 410 A C -1.370 176.241 177.584 0.046 0.000 1.067 410 A CA -0.731 51.337 52.037 0.053 0.000 0.683 410 A CB 1.492 20.530 19.000 0.063 0.000 1.281 410 A HN -0.039 nan 8.150 nan 0.000 0.407 411 N N 1.072 119.810 118.700 0.064 0.000 2.432 411 N HA 0.672 5.415 4.740 0.005 0.000 0.292 411 N C -2.815 172.734 175.510 0.064 0.000 1.193 411 N CA -1.293 51.800 53.050 0.072 0.000 0.878 411 N CB 1.432 39.981 38.487 0.104 0.000 1.252 411 N HN 0.507 nan 8.380 nan 0.000 0.520 412 P HA 0.270 nan 4.420 nan 0.000 0.271 412 P C -0.423 176.854 177.300 -0.038 0.000 1.216 412 P CA 0.065 63.176 63.100 0.017 0.000 0.776 412 P CB 0.854 32.572 31.700 0.029 0.000 0.881 413 I N 4.671 125.142 120.570 -0.164 0.000 2.353 413 I HA 0.261 4.434 4.170 0.005 0.000 0.293 413 I C -1.793 174.141 176.117 -0.305 0.000 0.992 413 I CA -2.522 58.493 61.300 -0.475 0.000 1.268 413 I CB 1.059 38.722 38.000 -0.562 0.000 1.387 413 I HN 0.202 nan 8.210 nan 0.000 0.478 414 P HA 0.000 nan 4.420 nan 0.000 0.268 414 P C 0.443 177.779 177.300 0.060 0.000 1.208 414 P CA -0.095 62.977 63.100 -0.046 0.000 0.777 414 P CB 0.746 32.464 31.700 0.031 0.000 0.875 415 E N 1.103 121.325 120.200 0.036 0.000 2.118 415 E HA -0.193 4.160 4.350 0.005 0.000 0.195 415 E C 0.122 176.586 176.600 -0.226 0.000 0.992 415 E CA 1.595 57.951 56.400 -0.073 0.000 0.804 415 E CB -0.151 29.470 29.700 -0.132 0.000 0.741 415 E HN 0.449 nan 8.360 nan 0.000 0.458 416 H N -0.368 118.689 119.070 -0.022 0.000 2.685 416 H HA 0.255 4.814 4.556 0.005 0.000 0.307 416 H C -0.804 174.581 175.328 0.095 0.000 1.017 416 H CA -0.513 55.465 56.048 -0.117 0.000 1.237 416 H CB 0.112 29.454 29.762 -0.699 0.000 1.409 416 H HN 0.057 nan 8.280 nan 0.000 0.488 417 F N 1.563 121.677 119.950 0.274 0.000 2.593 417 F HA 0.588 5.118 4.527 0.005 0.000 0.320 417 F C -1.552 174.466 175.800 0.364 0.000 1.060 417 F CA -1.677 56.410 58.000 0.145 0.000 0.940 417 F CB 1.444 40.344 39.000 -0.166 0.000 1.268 417 F HN 0.163 nan 8.300 nan 0.000 0.475 418 F N 2.562 122.700 119.950 0.313 0.000 2.460 418 F HA 0.798 5.328 4.527 0.005 0.000 0.341 418 F C -1.159 174.691 175.800 0.083 0.000 1.130 418 F CA -1.751 56.362 58.000 0.188 0.000 0.962 418 F CB 1.394 40.525 39.000 0.219 0.000 1.171 418 F HN 0.869 nan 8.300 nan 0.000 0.436 419 A N 8.544 131.134 122.820 -0.382 0.000 3.030 419 A HA 0.540 4.863 4.320 0.005 0.000 0.335 419 A C -2.973 174.163 177.584 -0.747 0.000 1.089 419 A CA -1.423 50.263 52.037 -0.585 0.000 0.807 419 A CB -0.153 18.683 19.000 -0.273 0.000 1.099 419 A HN 0.466 nan 8.150 nan 0.000 0.474 420 P HA 0.147 nan 4.420 nan 0.000 0.272 420 P C -0.810 176.153 177.300 -0.561 0.000 1.230 420 P CA 0.136 62.720 63.100 -0.859 0.000 0.788 420 P CB 0.515 31.444 31.700 -1.285 0.000 0.949 421 Y N 0.597 120.666 120.300 -0.384 0.000 2.359 421 Y HA 0.246 4.799 4.550 0.006 0.000 0.330 421 Y C 1.018 176.550 175.900 -0.614 0.000 1.143 421 Y CA 0.429 58.286 58.100 -0.405 0.000 1.318 421 Y CB 0.158 38.454 38.460 -0.273 0.000 1.234 421 Y HN 0.103 nan 8.280 nan 0.000 0.522 422 I N 3.238 123.522 120.570 -0.476 0.000 2.418 422 I HA 0.138 4.311 4.170 0.005 0.000 0.287 422 I C -0.650 175.160 176.117 -0.512 0.000 1.008 422 I CA -0.944 60.002 61.300 -0.590 0.000 1.104 422 I CB 1.484 39.070 38.000 -0.689 0.000 1.264 422 I HN 0.509 nan 8.210 nan 0.000 0.438 423 D N 7.467 127.590 120.400 -0.461 0.000 2.359 423 D HA 0.113 4.756 4.640 0.005 0.000 0.250 423 D C 0.931 177.062 176.300 -0.282 0.000 1.264 423 D CA -0.153 53.698 54.000 -0.250 0.000 0.911 423 D CB 0.931 41.708 40.800 -0.038 0.000 1.056 423 D HN 0.351 nan 8.370 nan 0.000 0.499 424 M N 2.197 121.527 119.600 -0.451 0.000 2.460 424 M HA -0.114 4.369 4.480 0.005 0.000 0.263 424 M C 1.878 177.868 176.300 -0.517 0.000 1.071 424 M CA 0.576 55.337 55.300 -0.898 0.000 1.096 424 M CB -1.006 30.676 32.600 -1.530 0.000 1.408 424 M HN 0.430 nan 8.290 nan 0.000 0.463 425 S N -0.183 115.436 115.700 -0.135 0.000 2.527 425 S HA 0.116 4.589 4.470 0.005 0.000 0.222 425 S C 0.862 175.498 174.600 0.060 0.000 0.985 425 S CA -0.242 57.987 58.200 0.049 0.000 0.921 425 S CB -0.561 62.723 63.200 0.140 0.000 0.772 425 S HN 0.401 nan 8.310 nan 0.000 0.529 426 L N 2.233 123.479 121.223 0.038 0.000 2.456 426 L HA 0.190 4.533 4.340 0.005 0.000 0.272 426 L C 1.862 178.798 176.870 0.109 0.000 1.189 426 L CA -0.181 54.706 54.840 0.079 0.000 0.846 426 L CB 0.541 42.646 42.059 0.077 0.000 1.111 426 L HN 0.223 nan 8.230 nan 0.000 0.475 427 S N 2.062 117.819 115.700 0.095 0.000 2.400 427 S HA -0.147 4.326 4.470 0.005 0.000 0.232 427 S C 1.665 176.324 174.600 0.098 0.000 1.025 427 S CA 1.348 59.603 58.200 0.092 0.000 0.993 427 S CB -0.011 63.229 63.200 0.066 0.000 0.808 427 S HN 0.552 nan 8.310 nan 0.000 0.478 428 V N 1.622 121.593 119.914 0.096 0.000 3.026 428 V HA -0.060 4.063 4.120 0.005 0.000 0.265 428 V C 0.884 177.046 176.094 0.113 0.000 1.121 428 V CA 1.196 63.547 62.300 0.087 0.000 1.142 428 V CB -1.297 30.575 31.823 0.081 0.000 0.730 428 V HN 0.715 nan 8.190 nan 0.000 0.503 429 H N 2.246 121.353 119.070 0.062 0.000 3.216 429 H HA 0.053 4.612 4.556 0.005 0.000 0.283 429 H C 0.547 175.880 175.328 0.009 0.000 0.921 429 H CA 0.840 56.934 56.048 0.077 0.000 1.419 429 H CB 0.016 29.791 29.762 0.023 0.000 1.460 429 H HN 0.457 nan 8.280 nan 0.000 0.553 430 K N 6.192 126.217 120.400 -0.624 0.000 2.090 430 K HA 0.281 4.604 4.320 0.005 0.000 0.249 430 K C -2.408 173.654 176.600 -0.896 0.000 0.995 430 K CA -1.892 53.920 56.287 -0.792 0.000 0.914 430 K CB 0.547 32.377 32.500 -1.116 0.000 1.057 430 K HN 0.501 nan 8.250 nan 0.000 0.462 431 P HA -0.036 nan 4.420 nan 0.000 0.266 431 P C 0.492 177.603 177.300 -0.314 0.000 1.195 431 P CA 0.238 63.165 63.100 -0.288 0.000 0.768 431 P CB 0.407 32.007 31.700 -0.167 0.000 0.838 432 L N 3.000 124.146 121.223 -0.129 0.000 2.081 432 L HA -0.216 4.127 4.340 0.005 0.000 0.212 432 L C 2.319 179.164 176.870 -0.042 0.000 1.080 432 L CA 1.630 56.415 54.840 -0.092 0.000 0.754 432 L CB -1.076 40.960 42.059 -0.037 0.000 0.893 432 L HN 0.300 nan 8.230 nan 0.000 0.433 433 V N -2.565 117.328 119.914 -0.035 0.000 2.392 433 V HA -0.280 3.843 4.120 0.005 0.000 0.249 433 V C 2.227 178.298 176.094 -0.038 0.000 1.059 433 V CA 2.078 64.375 62.300 -0.005 0.000 1.051 433 V CB -0.749 31.075 31.823 0.001 0.000 0.658 433 V HN 0.545 nan 8.190 nan 0.000 0.455 434 E N -0.401 119.704 120.200 -0.157 0.000 2.072 434 E HA -0.185 4.168 4.350 0.005 0.000 0.190 434 E C 2.108 178.550 176.600 -0.264 0.000 0.982 434 E CA 1.399 57.666 56.400 -0.223 0.000 0.803 434 E CB -0.364 29.138 29.700 -0.330 0.000 0.755 434 E HN 0.767 nan 8.360 nan 0.000 0.453 435 Y N 0.337 120.472 120.300 -0.275 0.000 2.207 435 Y HA -0.250 4.303 4.550 0.005 0.000 0.287 435 Y C 2.430 178.272 175.900 -0.098 0.000 1.156 435 Y CA 0.786 58.666 58.100 -0.366 0.000 1.182 435 Y CB -0.220 37.834 38.460 -0.676 0.000 0.979 435 Y HN 0.199 nan 8.280 nan 0.000 0.521 436 A N 0.372 123.329 122.820 0.229 0.000 1.883 436 A HA -0.271 4.052 4.320 0.005 0.000 0.217 436 A C 2.192 179.890 177.584 0.190 0.000 1.186 436 A CA 2.024 54.158 52.037 0.162 0.000 0.624 436 A CB -0.672 18.322 19.000 -0.009 0.000 0.822 436 A HN 0.435 nan 8.150 nan 0.000 0.444 437 K N -0.466 120.049 120.400 0.193 0.000 2.097 437 K HA -0.077 4.246 4.320 0.005 0.000 0.206 437 K C 1.847 178.499 176.600 0.086 0.000 1.049 437 K CA 1.456 57.871 56.287 0.215 0.000 0.933 437 K CB -0.260 32.285 32.500 0.076 0.000 0.717 437 K HN 0.501 nan 8.250 nan 0.000 0.442 438 L N 0.173 121.314 121.223 -0.136 0.000 2.095 438 L HA -0.086 4.257 4.340 0.005 0.000 0.204 438 L C 2.585 179.229 176.870 -0.378 0.000 1.080 438 L CA 1.513 56.081 54.840 -0.455 0.000 0.759 438 L CB -0.460 40.956 42.059 -1.072 0.000 0.914 438 L HN 0.366 nan 8.230 nan 0.000 0.439 439 T N -4.010 110.408 114.554 -0.225 0.000 3.014 439 T HA 0.150 4.503 4.350 0.005 0.000 0.263 439 T C 1.593 176.537 174.700 0.407 0.000 1.078 439 T CA 0.697 62.854 62.100 0.095 0.000 1.135 439 T CB 0.378 69.349 68.868 0.171 0.000 0.895 439 T HN 0.452 nan 8.240 nan 0.000 0.480 440 G N 0.520 109.535 108.800 0.359 0.000 2.195 440 G HA2 -0.222 3.741 3.960 0.005 0.000 0.246 440 G HA3 -0.222 3.741 3.960 0.005 0.000 0.246 440 G C 0.241 175.324 174.900 0.306 0.000 0.984 440 G CA 0.355 45.736 45.100 0.469 0.000 0.633 440 G HN 0.945 nan 8.290 nan 0.000 0.525 441 T N 0.356 114.925 114.554 0.025 0.000 2.823 441 T HA 0.577 4.930 4.350 0.005 0.000 0.279 441 T C 1.079 175.301 174.700 -0.797 0.000 0.998 441 T CA 0.162 62.053 62.100 -0.349 0.000 0.994 441 T CB 0.903 69.521 68.868 -0.416 0.000 0.960 441 T HN 0.440 nan 8.240 nan 0.000 0.448 442 K N 3.506 123.271 120.400 -1.059 0.000 2.437 442 K HA 0.195 4.518 4.320 0.005 0.000 0.205 442 K C -0.938 174.840 176.600 -1.370 0.000 1.026 442 K CA -0.392 55.218 56.287 -1.128 0.000 1.153 442 K CB 0.013 31.914 32.500 -0.998 0.000 0.863 442 K HN 0.537 nan 8.250 nan 0.000 0.502 443 Y N 0.412 120.157 120.300 -0.924 0.000 2.376 443 Y HA 0.506 5.059 4.550 0.005 0.000 0.340 443 Y C -0.539 174.613 175.900 -1.246 0.000 0.965 443 Y CA -1.323 56.290 58.100 -0.811 0.000 1.078 443 Y CB 1.219 39.348 38.460 -0.552 0.000 1.193 443 Y HN -0.140 nan 8.280 nan 0.000 0.452 444 F N -0.063 119.714 119.950 -0.288 0.000 2.599 444 F HA 0.519 5.049 4.527 0.005 0.000 0.311 444 F C -0.311 175.228 175.800 -0.434 0.000 1.076 444 F CA -1.129 56.616 58.000 -0.426 0.000 0.937 444 F CB 2.365 41.118 39.000 -0.412 0.000 1.282 444 F HN 0.225 nan 8.300 nan 0.000 0.460 445 T N 3.929 118.264 114.554 -0.364 0.000 2.733 445 T HA 0.488 4.841 4.350 0.005 0.000 0.294 445 T C -0.288 174.187 174.700 -0.375 0.000 0.956 445 T CA -0.507 61.304 62.100 -0.482 0.000 0.987 445 T CB 0.212 68.510 68.868 -0.950 0.000 0.920 445 T HN 0.277 nan 8.240 nan 0.000 0.470 446 L N 3.153 124.215 121.223 -0.268 0.000 2.281 446 L HA 0.677 5.020 4.340 0.005 0.000 0.285 446 L C 0.457 177.260 176.870 -0.111 0.000 1.074 446 L CA -0.758 53.922 54.840 -0.266 0.000 0.817 446 L CB 0.590 42.475 42.059 -0.291 0.000 1.168 446 L HN 0.634 nan 8.230 nan 0.000 0.434 447 A N 4.195 126.873 122.820 -0.237 0.000 2.365 447 A HA 0.877 5.200 4.320 0.005 0.000 0.318 447 A C -1.178 176.342 177.584 -0.107 0.000 1.091 447 A CA -0.359 51.406 52.037 -0.454 0.000 0.763 447 A CB 1.037 19.349 19.000 -1.146 0.000 1.248 447 A HN 0.547 nan 8.150 nan 0.000 0.442 448 F N 1.508 121.638 119.950 0.300 0.000 2.576 448 F HA 0.473 5.003 4.527 0.005 0.000 0.313 448 F C 0.079 175.839 175.800 -0.067 0.000 1.078 448 F CA -0.836 57.229 58.000 0.108 0.000 0.921 448 F CB 1.799 40.852 39.000 0.087 0.000 1.232 448 F HN 0.302 nan 8.300 nan 0.000 0.459 449 I N 4.346 124.771 120.570 -0.243 0.000 2.441 449 I HA 0.320 4.493 4.170 0.005 0.000 0.287 449 I C -0.129 175.971 176.117 -0.029 0.000 1.049 449 I CA 0.037 61.076 61.300 -0.436 0.000 1.381 449 I CB 0.489 37.971 38.000 -0.863 0.000 1.409 449 I HN 0.465 nan 8.210 nan 0.000 0.523 450 L N 5.597 126.823 121.223 0.006 0.000 2.277 450 L HA 0.401 4.744 4.340 0.005 0.000 0.254 450 L C -0.681 176.219 176.870 0.049 0.000 1.044 450 L CA -1.126 53.788 54.840 0.123 0.000 0.842 450 L CB 1.775 43.926 42.059 0.154 0.000 1.422 450 L HN 0.329 nan 8.230 nan 0.000 0.422 451 Y N 0.817 121.105 120.300 -0.019 0.000 2.442 451 Y HA 0.220 4.773 4.550 0.005 0.000 0.330 451 Y C 0.243 176.094 175.900 -0.080 0.000 1.129 451 Y CA 0.234 58.245 58.100 -0.149 0.000 1.365 451 Y CB 1.112 39.498 38.460 -0.124 0.000 1.233 451 Y HN 0.420 nan 8.280 nan 0.000 0.529 452 S N 3.685 118.820 115.700 -0.942 0.000 2.449 452 S HA 0.285 4.758 4.470 0.005 0.000 0.310 452 S C 0.698 174.697 174.600 -1.002 0.000 1.096 452 S CA -0.175 57.639 58.200 -0.645 0.000 1.095 452 S CB 0.756 63.841 63.200 -0.192 0.000 1.007 452 S HN 0.874 nan 8.310 nan 0.000 0.474 453 S N 4.248 119.656 115.700 -0.486 0.000 2.428 453 S HA -0.063 4.410 4.470 0.005 0.000 0.230 453 S C 1.701 176.188 174.600 -0.189 0.000 1.014 453 S CA 0.967 59.054 58.200 -0.189 0.000 0.957 453 S CB -0.586 62.660 63.200 0.078 0.000 0.784 453 S HN 0.554 nan 8.310 nan 0.000 0.499 454 V N 0.729 120.482 119.914 -0.268 0.000 2.295 454 V HA -0.147 3.976 4.120 0.005 0.000 0.246 454 V C 1.949 177.756 176.094 -0.478 0.000 1.049 454 V CA 1.738 63.801 62.300 -0.395 0.000 1.024 454 V CB -0.881 30.603 31.823 -0.566 0.000 0.648 454 V HN 0.618 nan 8.190 nan 0.000 0.447 455 Y N -0.837 119.360 120.300 -0.171 0.000 2.482 455 Y HA 0.241 4.794 4.550 0.005 0.000 0.270 455 Y C 1.341 177.148 175.900 -0.155 0.000 1.152 455 Y CA 0.148 58.160 58.100 -0.146 0.000 1.292 455 Y CB -0.250 38.115 38.460 -0.158 0.000 1.070 455 Y HN 0.375 nan 8.280 nan 0.000 0.528 456 N N 0.945 119.565 118.700 -0.132 0.000 2.705 456 N HA -0.137 4.606 4.740 0.005 0.000 0.255 456 N C -0.280 175.185 175.510 -0.074 0.000 1.008 456 N CA 1.187 54.225 53.050 -0.019 0.000 0.742 456 N CB -0.985 37.629 38.487 0.211 0.000 0.906 456 N HN 0.693 nan 8.380 nan 0.000 0.541 457 G N -1.291 107.146 108.800 -0.605 0.000 2.325 457 G HA2 0.333 4.296 3.960 0.005 0.000 0.295 457 G HA3 0.333 4.296 3.960 0.005 0.000 0.295 457 G C -3.377 171.087 174.900 -0.727 0.000 1.274 457 G CA -0.481 44.040 45.100 -0.965 0.000 0.857 457 G HN 0.131 nan 8.290 nan 0.000 0.499 458 P HA 0.497 nan 4.420 nan 0.000 0.271 458 P C -0.434 176.686 177.300 -0.300 0.000 1.216 458 P CA 0.414 63.325 63.100 -0.315 0.000 0.771 458 P CB 1.541 33.156 31.700 -0.142 0.000 0.864 459 A N 2.886 125.532 122.820 -0.291 0.000 2.604 459 A HA 0.506 4.829 4.320 0.005 0.000 0.295 459 A C -1.666 175.784 177.584 -0.223 0.000 1.067 459 A CA -0.781 51.111 52.037 -0.242 0.000 0.683 459 A CB 0.618 19.585 19.000 -0.055 0.000 1.281 459 A HN 0.381 nan 8.150 nan 0.000 0.407 460 W N 0.886 122.205 121.300 0.033 0.000 2.251 460 W HA 0.413 5.076 4.660 0.004 0.000 0.327 460 W C 1.238 177.812 176.519 0.092 0.000 1.361 460 W CA 1.457 58.845 57.345 0.071 0.000 1.234 460 W CB 0.542 30.096 29.460 0.156 0.000 1.212 460 W HN 1.822 nan 8.180 nan 0.000 0.557 461 A N 3.223 126.235 122.820 0.319 0.000 2.790 461 A HA -0.080 4.243 4.320 0.005 0.000 0.277 461 A C 1.706 179.391 177.584 0.169 0.000 1.435 461 A CA 1.881 54.069 52.037 0.252 0.000 0.877 461 A CB -1.918 17.228 19.000 0.245 0.000 1.007 461 A HN 2.219 nan 8.150 nan 0.000 0.613 462 G N -2.785 106.087 108.800 0.119 0.000 2.155 462 G HA2 -0.087 3.876 3.960 0.005 0.000 0.257 462 G HA3 -0.087 3.876 3.960 0.005 0.000 0.257 462 G C 1.149 176.089 174.900 0.067 0.000 0.983 462 G CA 1.910 47.046 45.100 0.061 0.000 0.676 462 G HN 2.496 nan 8.290 nan 0.000 0.528 463 S N -1.866 113.912 115.700 0.129 0.000 2.699 463 S HA 0.390 4.863 4.470 0.005 0.000 0.277 463 S C 0.608 175.356 174.600 0.246 0.000 1.062 463 S CA 0.303 58.603 58.200 0.166 0.000 1.116 463 S CB 0.399 63.670 63.200 0.119 0.000 0.977 463 S HN 0.495 nan 8.310 nan 0.000 0.498 464 I N 4.024 124.731 120.570 0.227 0.000 2.441 464 I HA 0.357 4.530 4.170 0.005 0.000 0.287 464 I C -2.586 173.617 176.117 0.144 0.000 1.049 464 I CA -2.405 59.022 61.300 0.213 0.000 1.381 464 I CB 0.857 39.020 38.000 0.272 0.000 1.409 464 I HN 0.030 nan 8.210 nan 0.000 0.523 465 P HA -0.108 nan 4.420 nan 0.000 0.263 465 P C 0.572 177.850 177.300 -0.037 0.000 1.175 465 P CA -0.057 62.864 63.100 -0.297 0.000 0.761 465 P CB 0.527 32.097 31.700 -0.216 0.000 0.794 466 L N 4.691 125.828 121.223 -0.142 0.000 2.043 466 L HA -0.214 4.129 4.340 0.005 0.000 0.212 466 L C 1.808 178.912 176.870 0.391 0.000 1.075 466 L CA 2.003 56.889 54.840 0.076 0.000 0.752 466 L CB -1.034 40.988 42.059 -0.061 0.000 0.891 466 L HN 0.440 nan 8.230 nan 0.000 0.432 467 E N -0.509 119.759 120.200 0.113 0.000 2.511 467 E HA -0.231 4.122 4.350 0.005 0.000 0.196 467 E C 1.775 178.374 176.600 -0.002 0.000 1.066 467 E CA 0.529 56.949 56.400 0.033 0.000 0.871 467 E CB -0.300 29.358 29.700 -0.070 0.000 0.863 467 E HN 0.427 nan 8.360 nan 0.000 0.520 468 K N 1.208 121.572 120.400 -0.061 0.000 2.113 468 K HA -0.140 4.183 4.320 0.005 0.000 0.208 468 K C 0.915 177.176 176.600 -0.565 0.000 1.047 468 K CA 1.435 57.450 56.287 -0.452 0.000 0.928 468 K CB -0.502 31.494 32.500 -0.839 0.000 0.716 468 K HN 0.257 nan 8.250 nan 0.000 0.446 469 F N -0.881 119.119 119.950 0.084 0.000 2.639 469 F HA 0.175 4.704 4.527 0.005 0.000 0.302 469 F C 1.466 177.392 175.800 0.210 0.000 1.097 469 F CA -0.518 57.508 58.000 0.044 0.000 1.294 469 F CB 0.431 39.285 39.000 -0.243 0.000 1.027 469 F HN -0.245 nan 8.300 nan 0.000 0.550 470 V N 0.213 120.231 119.914 0.173 0.000 2.295 470 V HA -0.294 3.829 4.120 0.005 0.000 0.246 470 V C 1.913 178.040 176.094 0.055 0.000 1.049 470 V CA 2.102 64.381 62.300 -0.035 0.000 1.024 470 V CB -0.287 31.382 31.823 -0.258 0.000 0.648 470 V HN 0.266 nan 8.190 nan 0.000 0.447 471 D N -0.336 120.087 120.400 0.039 0.000 2.117 471 D HA -0.152 4.491 4.640 0.005 0.000 0.197 471 D C 2.240 178.585 176.300 0.076 0.000 0.987 471 D CA 1.166 55.189 54.000 0.040 0.000 0.829 471 D CB -0.187 40.622 40.800 0.015 0.000 0.961 471 D HN 0.548 nan 8.370 nan 0.000 0.460 472 E N 0.179 120.455 120.200 0.125 0.000 2.110 472 E HA -0.112 4.241 4.350 0.005 0.000 0.193 472 E C 2.249 178.919 176.600 0.118 0.000 0.988 472 E CA 0.584 57.061 56.400 0.129 0.000 0.804 472 E CB 0.157 29.977 29.700 0.199 0.000 0.745 472 E HN 0.103 nan 8.360 nan 0.000 0.458 473 V N 1.098 121.112 119.914 0.168 0.000 2.358 473 V HA -0.238 3.885 4.120 0.005 0.000 0.246 473 V C 2.230 178.394 176.094 0.116 0.000 1.047 473 V CA 1.624 64.023 62.300 0.165 0.000 1.035 473 V CB -0.451 31.547 31.823 0.292 0.000 0.658 473 V HN 0.187 nan 8.190 nan 0.000 0.452 474 R N -0.110 120.448 120.500 0.097 0.000 2.096 474 R HA -0.173 4.170 4.340 0.005 0.000 0.240 474 R C 2.358 178.688 176.300 0.050 0.000 1.139 474 R CA 1.616 57.754 56.100 0.062 0.000 0.952 474 R CB -0.332 29.992 30.300 0.040 0.000 0.854 474 R HN 0.497 nan 8.270 nan 0.000 0.436 475 E N 0.737 120.966 120.200 0.048 0.000 2.106 475 E HA -0.178 4.175 4.350 0.005 0.000 0.192 475 E C 2.002 178.623 176.600 0.036 0.000 0.984 475 E CA 0.766 57.188 56.400 0.035 0.000 0.806 475 E CB -0.289 29.427 29.700 0.028 0.000 0.750 475 E HN 0.161 nan 8.360 nan 0.000 0.458 476 L N 1.385 122.634 121.223 0.045 0.000 2.046 476 L HA -0.149 4.194 4.340 0.005 0.000 0.208 476 L C 2.206 179.091 176.870 0.025 0.000 1.077 476 L CA 1.688 56.550 54.840 0.036 0.000 0.747 476 L CB -0.219 41.874 42.059 0.057 0.000 0.896 476 L HN -0.071 nan 8.230 nan 0.000 0.432 477 R N -0.402 120.123 120.500 0.042 0.000 2.152 477 R HA -0.128 4.215 4.340 0.005 0.000 0.232 477 R C 1.992 178.314 176.300 0.036 0.000 1.117 477 R CA 1.365 57.490 56.100 0.042 0.000 0.981 477 R CB -0.264 30.069 30.300 0.055 0.000 0.870 477 R HN 0.550 nan 8.270 nan 0.000 0.451 478 E N 0.642 120.862 120.200 0.033 0.000 2.333 478 E HA -0.162 4.191 4.350 0.005 0.000 0.198 478 E C 1.467 178.089 176.600 0.037 0.000 1.007 478 E CA 0.989 57.408 56.400 0.031 0.000 0.845 478 E CB -0.041 29.675 29.700 0.027 0.000 0.766 478 E HN 0.539 nan 8.360 nan 0.000 0.507 479 I N -4.255 116.339 120.570 0.040 0.000 3.941 479 I HA 0.432 4.605 4.170 0.005 0.000 0.335 479 I C 1.071 177.216 176.117 0.046 0.000 1.402 479 I CA 0.181 61.519 61.300 0.064 0.000 1.112 479 I CB 0.554 38.620 38.000 0.109 0.000 1.043 479 I HN 0.042 nan 8.210 nan 0.000 0.395 480 G N 0.878 109.697 108.800 0.031 0.000 2.176 480 G HA2 -0.213 3.750 3.960 0.005 0.000 0.253 480 G HA3 -0.213 3.750 3.960 0.005 0.000 0.253 480 G C 0.591 175.497 174.900 0.011 0.000 0.979 480 G CA -0.212 44.913 45.100 0.041 0.000 0.641 480 G HN 0.860 nan 8.290 nan 0.000 0.530 481 G N -0.819 107.939 108.800 -0.070 0.000 2.599 481 G HA2 0.608 4.571 3.960 0.005 0.000 0.264 481 G HA3 0.608 4.571 3.960 0.005 0.000 0.264 481 G C -0.260 174.645 174.900 0.010 0.000 1.200 481 G CA 0.782 45.773 45.100 -0.181 0.000 0.896 481 G HN 0.641 nan 8.290 nan 0.000 0.536 482 E N -1.974 118.264 120.200 0.064 0.000 2.423 482 E HA 0.519 4.873 4.350 0.005 0.000 0.280 482 E C -0.799 175.846 176.600 0.075 0.000 1.030 482 E CA -0.536 55.941 56.400 0.129 0.000 0.812 482 E CB 1.913 31.715 29.700 0.170 0.000 1.313 482 E HN 0.874 nan 8.360 nan 0.000 0.456 483 V N -0.472 119.460 119.914 0.030 0.000 3.074 483 V HA 0.745 4.868 4.120 0.005 0.000 0.314 483 V C -0.406 175.633 176.094 -0.092 0.000 1.117 483 V CA -0.798 61.479 62.300 -0.038 0.000 1.014 483 V CB 1.730 33.543 31.823 -0.017 0.000 1.057 483 V HN 0.661 nan 8.190 nan 0.000 0.438 484 I N 3.034 123.495 120.570 -0.182 0.000 2.433 484 I HA 0.488 4.661 4.170 0.005 0.000 0.292 484 I C -0.871 175.137 176.117 -0.182 0.000 1.001 484 I CA -0.715 60.465 61.300 -0.200 0.000 1.119 484 I CB 1.973 39.736 38.000 -0.394 0.000 1.289 484 I HN 0.426 nan 8.210 nan 0.000 0.438 485 I N 5.027 125.509 120.570 -0.147 0.000 2.315 485 I HA 0.449 4.622 4.170 0.005 0.000 0.291 485 I C 0.493 176.413 176.117 -0.329 0.000 1.006 485 I CA -0.333 60.828 61.300 -0.231 0.000 1.265 485 I CB 1.218 39.052 38.000 -0.277 0.000 1.387 485 I HN 0.559 nan 8.210 nan 0.000 0.475 486 A N 7.039 129.681 122.820 -0.297 0.000 2.312 486 A HA 0.802 5.125 4.320 0.005 0.000 0.326 486 A C -0.975 176.435 177.584 -0.289 0.000 1.172 486 A CA -0.321 51.627 52.037 -0.147 0.000 0.821 486 A CB 0.530 19.631 19.000 0.168 0.000 1.166 486 A HN 0.470 nan 8.150 nan 0.000 0.493 487 F N 1.180 121.120 119.950 -0.017 0.000 2.492 487 F HA 0.675 5.204 4.527 0.005 0.000 0.327 487 F C 1.092 176.844 175.800 -0.080 0.000 1.079 487 F CA 0.848 58.848 58.000 -0.001 0.000 0.967 487 F CB 2.078 41.081 39.000 0.005 0.000 1.169 487 F HN 1.190 nan 8.300 nan 0.000 0.472 488 G N 1.024 109.757 108.800 -0.111 0.000 2.709 488 G HA2 0.401 4.364 3.960 0.005 0.000 0.228 488 G HA3 0.401 4.364 3.960 0.005 0.000 0.228 488 G C 0.075 174.446 174.900 -0.882 0.000 1.215 488 G CA -0.171 44.474 45.100 -0.759 0.000 1.003 488 G HN 2.011 nan 8.290 nan 0.000 0.584 489 G N -1.822 106.421 108.800 -0.928 0.000 2.582 489 G HA2 0.397 4.361 3.960 0.005 0.000 0.222 489 G HA3 0.397 4.361 3.960 0.005 0.000 0.222 489 G C 1.114 175.746 174.900 -0.446 0.000 1.311 489 G CA 1.558 45.905 45.100 -1.254 0.000 0.915 489 G HN 2.404 nan 8.290 nan 0.000 0.528 490 A N -1.019 121.545 122.820 -0.426 0.000 2.066 490 A HA 0.485 4.808 4.320 0.005 0.000 0.218 490 A C 1.540 179.057 177.584 -0.111 0.000 1.157 490 A CA 2.801 54.716 52.037 -0.203 0.000 0.670 490 A CB -0.642 18.228 19.000 -0.216 0.000 0.804 490 A HN 2.389 nan 8.150 nan 0.000 0.453 491 V N -3.449 116.409 119.914 -0.094 0.000 2.555 491 V HA 0.840 4.963 4.120 0.005 0.000 0.302 491 V C 0.325 176.439 176.094 0.034 0.000 1.038 491 V CA -0.327 61.956 62.300 -0.029 0.000 0.887 491 V CB 0.990 32.815 31.823 0.004 0.000 0.991 491 V HN 0.333 nan 8.190 nan 0.000 0.434 492 G N 3.309 112.096 108.800 -0.022 0.000 2.531 492 G HA2 0.742 4.705 3.960 0.005 0.000 0.281 492 G HA3 0.742 4.705 3.960 0.005 0.000 0.281 492 G C -2.627 172.317 174.900 0.073 0.000 1.382 492 G CA -1.321 43.771 45.100 -0.013 0.000 1.045 492 G HN 0.786 nan 8.290 nan 0.000 0.533 493 P HA 0.276 nan 4.420 nan 0.000 0.292 493 P C -1.039 176.425 177.300 0.274 0.000 1.287 493 P CA -0.341 62.818 63.100 0.098 0.000 0.800 493 P CB 0.695 32.472 31.700 0.128 0.000 0.945 494 Y N 1.412 121.764 120.300 0.086 0.000 2.397 494 Y HA 0.049 4.602 4.550 0.005 0.000 0.335 494 Y C 2.252 178.246 175.900 0.157 0.000 1.213 494 Y CA -1.080 57.099 58.100 0.132 0.000 1.391 494 Y CB 0.793 39.325 38.460 0.120 0.000 1.293 494 Y HN 0.215 nan 8.280 nan 0.000 0.557 495 L N 1.934 123.381 121.223 0.373 0.000 2.043 495 L HA -0.324 4.019 4.340 0.005 0.000 0.212 495 L C 2.388 179.431 176.870 0.289 0.000 1.075 495 L CA 1.504 56.535 54.840 0.318 0.000 0.752 495 L CB -0.641 41.592 42.059 0.290 0.000 0.891 495 L HN 0.859 nan 8.230 nan 0.000 0.432 496 C N -1.800 117.655 119.300 0.259 0.000 2.456 496 C HA -0.041 4.422 4.460 0.005 0.000 0.279 496 C C 2.376 177.445 174.990 0.132 0.000 1.427 496 C CA -0.119 58.996 59.018 0.162 0.000 1.778 496 C CB -0.985 26.862 27.740 0.180 0.000 1.842 496 C HN 0.525 nan 8.230 nan 0.000 0.531 497 Q N 0.361 120.257 119.800 0.161 0.000 2.204 497 Q HA -0.104 4.239 4.340 0.005 0.000 0.198 497 Q C 2.293 178.294 176.000 0.002 0.000 0.946 497 Q CA 1.389 57.225 55.803 0.055 0.000 0.859 497 Q CB -0.224 28.516 28.738 0.004 0.000 0.946 497 Q HN 0.690 nan 8.270 nan 0.000 0.474 498 Q N 1.004 120.806 119.800 0.003 0.000 2.212 498 Q HA 0.098 4.441 4.340 0.005 0.000 0.199 498 Q C -0.053 175.941 176.000 -0.010 0.000 0.950 498 Q CA 0.536 56.260 55.803 -0.132 0.000 0.863 498 Q CB 0.011 28.424 28.738 -0.542 0.000 0.944 498 Q HN 0.277 nan 8.270 nan 0.000 0.465 499 A N 0.484 123.378 122.820 0.124 0.000 2.546 499 A HA 0.179 4.502 4.320 0.005 0.000 0.243 499 A C 1.212 178.721 177.584 -0.125 0.000 1.063 499 A CA 0.571 52.565 52.037 -0.072 0.000 0.757 499 A CB 0.045 18.925 19.000 -0.199 0.000 0.991 499 A HN 0.548 nan 8.150 nan 0.000 0.503 500 S N 1.608 117.209 115.700 -0.164 0.000 2.406 500 S HA 0.047 4.520 4.470 0.005 0.000 0.228 500 S C 0.862 175.384 174.600 -0.130 0.000 1.020 500 S CA 1.097 59.224 58.200 -0.122 0.000 0.965 500 S CB -0.559 62.578 63.200 -0.104 0.000 0.798 500 S HN 1.508 nan 8.310 nan 0.000 0.488 501 T N -2.882 111.564 114.554 -0.180 0.000 2.896 501 T HA 0.587 4.940 4.350 0.005 0.000 0.297 501 T C -2.882 171.706 174.700 -0.187 0.000 1.108 501 T CA -1.792 60.214 62.100 -0.158 0.000 1.004 501 T CB 1.640 70.418 68.868 -0.150 0.000 1.159 501 T HN -0.205 nan 8.240 nan 0.000 0.499 502 P HA -0.001 nan 4.420 nan 0.000 0.220 502 P C 1.044 178.241 177.300 -0.172 0.000 1.148 502 P CA 0.957 63.971 63.100 -0.144 0.000 0.803 502 P CB 0.114 31.756 31.700 -0.096 0.000 0.782 503 E N -0.336 119.765 120.200 -0.165 0.000 2.077 503 E HA -0.207 4.146 4.350 0.005 0.000 0.193 503 E C 2.183 178.626 176.600 -0.261 0.000 0.989 503 E CA 1.092 57.392 56.400 -0.168 0.000 0.800 503 E CB -0.771 28.851 29.700 -0.131 0.000 0.746 503 E HN 0.359 nan 8.360 nan 0.000 0.452 504 Q N 0.035 119.615 119.800 -0.366 0.000 2.079 504 Q HA -0.154 4.189 4.340 0.005 0.000 0.200 504 Q C 2.063 177.560 176.000 -0.839 0.000 0.974 504 Q CA 0.968 56.387 55.803 -0.639 0.000 0.840 504 Q CB -0.099 28.203 28.738 -0.726 0.000 0.898 504 Q HN 0.277 nan 8.270 nan 0.000 0.430 505 L N 0.714 121.581 121.223 -0.595 0.000 2.017 505 L HA -0.091 4.252 4.340 0.005 0.000 0.208 505 L C 2.247 178.816 176.870 -0.502 0.000 1.073 505 L CA 2.321 56.844 54.840 -0.528 0.000 0.745 505 L CB -1.046 40.781 42.059 -0.386 0.000 0.894 505 L HN 0.279 nan 8.230 nan 0.000 0.432 506 A N -0.891 121.758 122.820 -0.284 0.000 1.902 506 A HA -0.273 4.050 4.320 0.005 0.000 0.217 506 A C 2.316 179.873 177.584 -0.045 0.000 1.181 506 A CA 1.754 53.737 52.037 -0.090 0.000 0.623 506 A CB -0.787 18.188 19.000 -0.042 0.000 0.818 506 A HN 0.636 nan 8.150 nan 0.000 0.443 507 E N -1.149 118.973 120.200 -0.131 0.000 2.070 507 E HA -0.248 4.105 4.350 0.005 0.000 0.197 507 E C 1.796 178.460 176.600 0.106 0.000 1.004 507 E CA 1.594 57.961 56.400 -0.055 0.000 0.805 507 E CB -0.236 29.367 29.700 -0.162 0.000 0.744 507 E HN 0.767 nan 8.360 nan 0.000 0.451 508 W N 0.095 121.361 121.300 -0.058 0.000 2.355 508 W HA -0.140 4.523 4.660 0.005 0.000 0.309 508 W C 2.155 178.729 176.519 0.092 0.000 1.206 508 W CA 0.772 58.105 57.345 -0.020 0.000 1.284 508 W CB -1.364 28.038 29.460 -0.096 0.000 1.145 508 W HN 0.282 nan 8.180 nan 0.000 0.502 509 Y N -0.106 120.346 120.300 0.253 0.000 2.181 509 Y HA -0.231 4.321 4.550 0.005 0.000 0.288 509 Y C 2.479 178.492 175.900 0.189 0.000 1.146 509 Y CA 0.906 59.091 58.100 0.142 0.000 1.164 509 Y CB -0.750 37.688 38.460 -0.037 0.000 0.982 509 Y HN -0.212 nan 8.280 nan 0.000 0.515 510 I N 0.292 121.046 120.570 0.306 0.000 2.286 510 I HA -0.302 3.871 4.170 0.005 0.000 0.248 510 I C 2.501 178.753 176.117 0.225 0.000 1.115 510 I CA 1.317 62.749 61.300 0.219 0.000 1.392 510 I CB -0.313 37.773 38.000 0.143 0.000 1.065 510 I HN 0.148 nan 8.210 nan 0.000 0.418 511 K N 0.986 121.531 120.400 0.242 0.000 2.063 511 K HA -0.175 4.148 4.320 0.005 0.000 0.208 511 K C 2.076 178.820 176.600 0.239 0.000 1.048 511 K CA 1.535 57.954 56.287 0.220 0.000 0.928 511 K CB 0.026 32.664 32.500 0.230 0.000 0.713 511 K HN 0.123 nan 8.250 nan 0.000 0.442 512 V N 1.659 121.753 119.914 0.300 0.000 2.295 512 V HA -0.268 3.855 4.120 0.005 0.000 0.246 512 V C 2.320 178.621 176.094 0.345 0.000 1.049 512 V CA 1.829 64.321 62.300 0.321 0.000 1.024 512 V CB -0.369 31.677 31.823 0.372 0.000 0.648 512 V HN 0.319 nan 8.190 nan 0.000 0.447 513 I N 0.448 121.207 120.570 0.315 0.000 2.118 513 I HA -0.303 3.870 4.170 0.005 0.000 0.241 513 I C 2.293 178.573 176.117 0.273 0.000 1.070 513 I CA 1.979 63.445 61.300 0.277 0.000 1.327 513 I CB -0.542 37.585 38.000 0.212 0.000 1.034 513 I HN 0.339 nan 8.210 nan 0.000 0.405 514 D N 0.037 120.577 120.400 0.234 0.000 2.178 514 D HA -0.117 4.526 4.640 0.005 0.000 0.202 514 D C 2.219 178.608 176.300 0.148 0.000 0.974 514 D CA 1.359 55.477 54.000 0.196 0.000 0.841 514 D CB -0.411 40.488 40.800 0.166 0.000 0.953 514 D HN 0.296 nan 8.370 nan 0.000 0.478 515 T N -0.343 114.299 114.554 0.146 0.000 2.821 515 T HA -0.147 4.206 4.350 0.005 0.000 0.267 515 T C 1.364 175.972 174.700 -0.154 0.000 1.046 515 T CA 0.937 63.041 62.100 0.007 0.000 1.139 515 T CB -0.224 68.665 68.868 0.034 0.000 0.871 515 T HN 0.245 nan 8.240 nan 0.000 0.454 516 Y N 0.924 121.311 120.300 0.145 0.000 2.458 516 Y HA 0.270 4.824 4.550 0.005 0.000 0.256 516 Y C 0.668 176.652 175.900 0.139 0.000 1.159 516 Y CA -0.765 57.424 58.100 0.148 0.000 1.261 516 Y CB -0.018 38.545 38.460 0.171 0.000 1.119 516 Y HN 0.074 nan 8.280 nan 0.000 0.524 517 N N 0.206 119.046 118.700 0.234 0.000 2.714 517 N HA -0.196 4.547 4.740 0.005 0.000 0.252 517 N C -0.039 175.634 175.510 0.272 0.000 1.014 517 N CA 0.809 53.999 53.050 0.233 0.000 0.735 517 N CB -1.205 37.374 38.487 0.153 0.000 0.924 517 N HN 0.328 nan 8.380 nan 0.000 0.540 518 A N -0.026 122.973 122.820 0.299 0.000 2.445 518 A HA 0.439 4.762 4.320 0.005 0.000 0.242 518 A C 1.459 179.193 177.584 0.251 0.000 1.075 518 A CA 0.679 52.868 52.037 0.253 0.000 0.777 518 A CB 0.320 19.455 19.000 0.226 0.000 1.013 518 A HN 0.486 nan 8.150 nan 0.000 0.493 519 T N -1.639 113.037 114.554 0.203 0.000 3.040 519 T HA 0.355 4.708 4.350 0.005 0.000 0.266 519 T C -0.253 174.496 174.700 0.082 0.000 1.005 519 T CA 0.198 62.407 62.100 0.181 0.000 0.906 519 T CB -0.306 68.659 68.868 0.162 0.000 1.082 519 T HN 0.588 nan 8.240 nan 0.000 0.531 520 Y N 0.538 120.846 120.300 0.013 0.000 2.390 520 Y HA 0.531 5.084 4.550 0.005 0.000 0.324 520 Y C -1.678 174.198 175.900 -0.040 0.000 1.151 520 Y CA -1.374 56.706 58.100 -0.033 0.000 1.053 520 Y CB 1.426 39.810 38.460 -0.126 0.000 1.277 520 Y HN 0.074 nan 8.280 nan 0.000 0.432 521 L N 4.060 125.447 121.223 0.272 0.000 2.342 521 L HA 0.563 4.906 4.340 0.005 0.000 0.271 521 L C -1.245 175.469 176.870 -0.260 0.000 1.008 521 L CA -0.887 53.928 54.840 -0.042 0.000 0.818 521 L CB 1.992 43.933 42.059 -0.197 0.000 1.296 521 L HN 0.567 nan 8.230 nan 0.000 0.427 522 D N 0.929 121.067 120.400 -0.438 0.000 2.629 522 D HA 0.433 5.076 4.640 0.005 0.000 0.250 522 D C -1.431 174.570 176.300 -0.498 0.000 1.126 522 D CA -0.233 53.551 54.000 -0.360 0.000 0.852 522 D CB 1.138 41.880 40.800 -0.096 0.000 1.335 522 D HN 0.141 nan 8.370 nan 0.000 0.518 523 F N 2.487 122.383 119.950 -0.089 0.000 2.308 523 F HA 0.521 5.051 4.527 0.005 0.000 0.370 523 F C 0.655 176.477 175.800 0.036 0.000 1.100 523 F CA -0.983 56.972 58.000 -0.076 0.000 1.108 523 F CB 1.635 40.464 39.000 -0.285 0.000 1.293 523 F HN 0.404 nan 8.300 nan 0.000 0.478 524 A N 5.502 128.412 122.820 0.150 0.000 2.798 524 A HA 0.532 4.855 4.320 0.005 0.000 0.316 524 A C -0.265 177.298 177.584 -0.036 0.000 1.506 524 A CA -0.421 51.678 52.037 0.104 0.000 1.162 524 A CB -0.551 18.548 19.000 0.165 0.000 1.138 524 A HN 0.527 nan 8.150 nan 0.000 0.532 525 I N 2.188 122.811 120.570 0.089 0.000 2.306 525 I HA 0.230 4.403 4.170 0.005 0.000 0.288 525 I C 0.959 177.186 176.117 0.182 0.000 1.036 525 I CA 0.285 61.669 61.300 0.142 0.000 1.221 525 I CB 0.849 38.978 38.000 0.215 0.000 1.385 525 I HN 0.781 nan 8.210 nan 0.000 0.472 526 E N 4.265 124.607 120.200 0.237 0.000 2.330 526 E HA 0.205 4.558 4.350 0.005 0.000 0.200 526 E C 0.542 177.209 176.600 0.112 0.000 0.922 526 E CA 0.171 56.652 56.400 0.135 0.000 0.935 526 E CB 1.114 30.851 29.700 0.061 0.000 0.917 526 E HN 0.713 nan 8.360 nan 0.000 0.491 527 A N 0.419 123.322 122.820 0.139 0.000 2.264 527 A HA 0.606 4.929 4.320 0.005 0.000 0.304 527 A C 0.458 178.065 177.584 0.039 0.000 1.100 527 A CA 0.086 52.115 52.037 -0.012 0.000 0.839 527 A CB 0.783 19.636 19.000 -0.245 0.000 1.121 527 A HN 0.157 nan 8.150 nan 0.000 0.496 528 G N -0.337 108.459 108.800 -0.008 0.000 2.340 528 G HA2 0.471 4.434 3.960 0.005 0.000 0.245 528 G HA3 0.471 4.434 3.960 0.005 0.000 0.245 528 G C -0.042 174.868 174.900 0.016 0.000 1.294 528 G CA 0.436 45.542 45.100 0.009 0.000 0.896 528 G HN 1.227 nan 8.290 nan 0.000 0.522 529 I N -1.251 119.347 120.570 0.047 0.000 3.145 529 I HA 0.554 4.727 4.170 0.005 0.000 0.313 529 I C -1.118 175.014 176.117 0.025 0.000 1.122 529 I CA -1.416 59.918 61.300 0.057 0.000 0.987 529 I CB 2.614 40.692 38.000 0.130 0.000 1.236 529 I HN 0.256 nan 8.210 nan 0.000 0.453 530 D N 2.419 122.828 120.400 0.016 0.000 2.422 530 D HA 0.414 5.057 4.640 0.005 0.000 0.227 530 D C 0.919 177.212 176.300 -0.012 0.000 1.190 530 D CA 0.065 54.060 54.000 -0.007 0.000 0.905 530 D CB 1.541 42.331 40.800 -0.016 0.000 1.034 530 D HN 0.726 nan 8.370 nan 0.000 0.507 531 A N 3.668 126.476 122.820 -0.021 0.000 1.933 531 A HA -0.193 4.130 4.320 0.005 0.000 0.218 531 A C 1.860 179.411 177.584 -0.055 0.000 1.175 531 A CA 1.543 53.557 52.037 -0.039 0.000 0.628 531 A CB -0.268 18.698 19.000 -0.057 0.000 0.814 531 A HN 0.591 nan 8.150 nan 0.000 0.444 532 D N -0.632 119.737 120.400 -0.052 0.000 2.117 532 D HA -0.181 4.462 4.640 0.005 0.000 0.197 532 D C 1.980 178.248 176.300 -0.052 0.000 0.987 532 D CA 1.657 55.624 54.000 -0.054 0.000 0.829 532 D CB -0.069 40.701 40.800 -0.050 0.000 0.961 532 D HN 0.500 nan 8.370 nan 0.000 0.460 533 K N -0.376 119.995 120.400 -0.048 0.000 2.026 533 K HA -0.157 4.166 4.320 0.005 0.000 0.208 533 K C 2.112 178.677 176.600 -0.058 0.000 1.048 533 K CA 0.954 57.209 56.287 -0.053 0.000 0.929 533 K CB -0.291 32.179 32.500 -0.050 0.000 0.713 533 K HN 0.149 nan 8.250 nan 0.000 0.439 534 L N 1.137 122.329 121.223 -0.051 0.000 2.012 534 L HA -0.130 4.213 4.340 0.005 0.000 0.210 534 L C 2.221 179.035 176.870 -0.093 0.000 1.073 534 L CA 2.213 57.012 54.840 -0.069 0.000 0.748 534 L CB -0.853 41.164 42.059 -0.070 0.000 0.891 534 L HN 0.268 nan 8.230 nan 0.000 0.431 535 A N -0.939 121.835 122.820 -0.077 0.000 1.902 535 A HA -0.222 4.101 4.320 0.005 0.000 0.217 535 A C 2.026 179.584 177.584 -0.043 0.000 1.181 535 A CA 1.846 53.846 52.037 -0.062 0.000 0.623 535 A CB -0.881 18.083 19.000 -0.059 0.000 0.818 535 A HN 0.531 nan 8.150 nan 0.000 0.443 536 D N 0.034 120.406 120.400 -0.046 0.000 2.123 536 D HA -0.072 4.571 4.640 0.005 0.000 0.196 536 D C 2.228 178.505 176.300 -0.038 0.000 0.992 536 D CA 1.536 55.512 54.000 -0.039 0.000 0.833 536 D CB -0.389 40.383 40.800 -0.047 0.000 0.954 536 D HN 0.423 nan 8.370 nan 0.000 0.455 537 A N 0.489 123.277 122.820 -0.052 0.000 1.902 537 A HA -0.099 4.224 4.320 0.005 0.000 0.217 537 A C 2.370 179.949 177.584 -0.008 0.000 1.181 537 A CA 0.855 52.866 52.037 -0.044 0.000 0.623 537 A CB -0.705 18.258 19.000 -0.061 0.000 0.818 537 A HN 0.223 nan 8.150 nan 0.000 0.443 538 L N -0.613 120.577 121.223 -0.054 0.000 2.217 538 L HA -0.105 4.238 4.340 0.005 0.000 0.211 538 L C 2.428 179.368 176.870 0.118 0.000 1.107 538 L CA 0.512 55.311 54.840 -0.067 0.000 0.783 538 L CB -0.506 41.391 42.059 -0.270 0.000 0.919 538 L HN 0.367 nan 8.230 nan 0.000 0.442 539 L N -0.216 121.049 121.223 0.070 0.000 2.042 539 L HA -0.258 4.085 4.340 0.005 0.000 0.210 539 L C 2.467 179.373 176.870 0.061 0.000 1.076 539 L CA 1.489 56.372 54.840 0.071 0.000 0.749 539 L CB -0.369 41.709 42.059 0.031 0.000 0.893 539 L HN 0.228 nan 8.230 nan 0.000 0.432 540 I N -1.214 119.381 120.570 0.040 0.000 2.202 540 I HA -0.251 3.922 4.170 0.005 0.000 0.242 540 I C 2.444 178.594 176.117 0.054 0.000 1.091 540 I CA 0.979 62.297 61.300 0.030 0.000 1.368 540 I CB -0.326 37.677 38.000 0.005 0.000 1.058 540 I HN -0.019 nan 8.210 nan 0.000 0.410 541 V N 1.567 121.542 119.914 0.100 0.000 2.287 541 V HA -0.333 3.790 4.120 0.005 0.000 0.248 541 V C 2.592 178.766 176.094 0.133 0.000 1.053 541 V CA 2.475 64.864 62.300 0.149 0.000 1.027 541 V CB -1.091 30.869 31.823 0.229 0.000 0.646 541 V HN 0.632 nan 8.190 nan 0.000 0.447 542 Q N 0.575 120.499 119.800 0.208 0.000 2.224 542 Q HA -0.231 4.112 4.340 0.005 0.000 0.203 542 Q C 2.307 178.274 176.000 -0.055 0.000 0.970 542 Q CA 1.750 57.561 55.803 0.014 0.000 0.865 542 Q CB -0.431 28.307 28.738 0.001 0.000 0.922 542 Q HN 0.607 nan 8.270 nan 0.000 0.445 543 R N 0.525 121.022 120.500 -0.006 0.000 2.066 543 R HA -0.114 4.229 4.340 0.005 0.000 0.232 543 R C 1.761 178.040 176.300 -0.035 0.000 1.131 543 R CA 1.500 57.591 56.100 -0.015 0.000 0.955 543 R CB 0.144 30.448 30.300 0.006 0.000 0.851 543 R HN 0.248 nan 8.270 nan 0.000 0.432 544 E N 0.235 120.409 120.200 -0.043 0.000 2.158 544 E HA -0.037 4.316 4.350 0.005 0.000 0.191 544 E C 0.227 176.719 176.600 -0.179 0.000 0.982 544 E CA 0.740 57.110 56.400 -0.049 0.000 0.823 544 E CB 0.322 30.014 29.700 -0.013 0.000 0.766 544 E HN 0.171 nan 8.360 nan 0.000 0.468 545 R N 0.859 121.148 120.500 -0.352 0.000 2.629 545 R HA 0.195 4.538 4.340 0.005 0.000 0.277 545 R C -2.102 173.660 176.300 -0.896 0.000 1.637 545 R CA -1.484 54.051 56.100 -0.942 0.000 1.663 545 R CB 0.869 30.713 30.300 -0.760 0.000 1.228 545 R HN 0.006 nan 8.270 nan 0.000 0.632 546 P HA -0.079 nan 4.420 nan 0.000 0.237 546 P C 0.617 177.829 177.300 -0.146 0.000 1.178 546 P CA 0.524 63.484 63.100 -0.233 0.000 0.766 546 P CB 0.015 31.705 31.700 -0.017 0.000 0.876 547 W N -0.763 120.488 121.300 -0.081 0.000 3.290 547 W HA 0.362 5.025 4.660 0.005 0.000 0.287 547 W C -0.253 176.180 176.519 -0.144 0.000 1.288 547 W CA -0.343 56.943 57.345 -0.099 0.000 1.725 547 W CB -0.919 28.508 29.460 -0.055 0.000 1.103 547 W HN -0.397 nan 8.180 nan 0.000 0.670 548 V N 3.393 123.042 119.914 -0.443 0.000 2.432 548 V HA 0.189 4.312 4.120 0.005 0.000 0.275 548 V C 0.424 176.221 176.094 -0.495 0.000 1.043 548 V CA -1.027 61.065 62.300 -0.347 0.000 0.925 548 V CB 0.748 32.398 31.823 -0.287 0.000 0.985 548 V HN -0.023 nan 8.190 nan 0.000 0.466 549 K N 4.573 124.669 120.400 -0.506 0.000 2.118 549 K HA 0.575 4.898 4.320 0.005 0.000 0.264 549 K C -0.906 175.517 176.600 -0.294 0.000 1.000 549 K CA -0.132 55.741 56.287 -0.690 0.000 0.929 549 K CB 1.133 32.864 32.500 -1.281 0.000 1.021 549 K HN 0.504 nan 8.250 nan 0.000 0.463 550 F N 0.538 120.437 119.950 -0.086 0.000 2.467 550 F HA 0.223 4.753 4.527 0.005 0.000 0.336 550 F C 0.548 176.436 175.800 0.147 0.000 1.123 550 F CA -0.984 57.050 58.000 0.058 0.000 0.964 550 F CB 2.075 41.151 39.000 0.126 0.000 1.136 550 F HN 0.398 nan 8.300 nan 0.000 0.447 551 S N 3.706 119.562 115.700 0.260 0.000 2.501 551 S HA 0.718 5.191 4.470 0.005 0.000 0.301 551 S C -1.192 173.339 174.600 -0.116 0.000 1.096 551 S CA -0.436 57.898 58.200 0.224 0.000 1.063 551 S CB 0.691 64.017 63.200 0.210 0.000 1.042 551 S HN 0.416 nan 8.310 nan 0.000 0.494 552 F N 2.051 122.201 119.950 0.333 0.000 2.460 552 F HA 0.394 4.923 4.527 0.005 0.000 0.341 552 F C 0.463 176.411 175.800 0.245 0.000 1.130 552 F CA -0.561 57.619 58.000 0.299 0.000 0.962 552 F CB 2.261 41.414 39.000 0.255 0.000 1.171 552 F HN 0.371 nan 8.300 nan 0.000 0.436 553 T N 5.542 120.306 114.554 0.351 0.000 2.770 553 T HA 0.777 5.130 4.350 0.005 0.000 0.283 553 T C -0.534 174.303 174.700 0.229 0.000 0.988 553 T CA -0.476 61.792 62.100 0.280 0.000 0.957 553 T CB 0.620 69.659 68.868 0.287 0.000 0.930 553 T HN 0.349 nan 8.240 nan 0.000 0.443 554 L N 4.322 125.667 121.223 0.203 0.000 2.424 554 L HA 0.513 4.856 4.340 0.005 0.000 0.258 554 L C -2.618 174.336 176.870 0.140 0.000 0.995 554 L CA -2.829 52.116 54.840 0.175 0.000 0.821 554 L CB 2.541 44.721 42.059 0.203 0.000 1.383 554 L HN 0.322 nan 8.230 nan 0.000 0.410 555 P HA 0.113 nan 4.420 nan 0.000 0.267 555 P C -0.974 176.415 177.300 0.148 0.000 1.200 555 P CA -0.064 63.107 63.100 0.117 0.000 0.772 555 P CB 0.888 32.651 31.700 0.104 0.000 0.855 556 S N 0.457 116.269 115.700 0.186 0.000 2.638 556 S HA 0.723 5.196 4.470 0.005 0.000 0.274 556 S C -1.819 172.945 174.600 0.274 0.000 1.157 556 S CA -0.715 57.603 58.200 0.197 0.000 0.826 556 S CB 2.142 65.452 63.200 0.183 0.000 1.139 556 S HN 0.467 nan 8.310 nan 0.000 0.474 557 D N 0.175 120.649 120.400 0.124 0.000 2.886 557 D HA 0.354 4.997 4.640 0.005 0.000 0.216 557 D C -2.420 173.778 176.300 -0.170 0.000 1.256 557 D CA -1.715 52.264 54.000 -0.035 0.000 0.844 557 D CB 2.443 43.357 40.800 0.190 0.000 1.669 557 D HN 0.298 nan 8.370 nan 0.000 0.513 558 P HA 0.054 nan 4.420 nan 0.000 0.230 558 P C 1.105 178.396 177.300 -0.015 0.000 1.158 558 P CA 0.513 63.457 63.100 -0.260 0.000 0.769 558 P CB 0.260 31.697 31.700 -0.438 0.000 0.807 559 G N 0.317 109.201 108.800 0.140 0.000 2.623 559 G HA2 0.011 3.974 3.960 0.005 0.000 0.214 559 G HA3 0.011 3.974 3.960 0.005 0.000 0.214 559 G C 1.390 176.321 174.900 0.052 0.000 1.138 559 G CA 0.311 45.498 45.100 0.145 0.000 0.794 559 G HN 0.450 nan 8.290 nan 0.000 0.535 560 I N -4.889 115.703 120.570 0.036 0.000 4.916 560 I HA 0.479 4.652 4.170 0.005 0.000 0.335 560 I C 1.199 177.298 176.117 -0.030 0.000 1.274 560 I CA 0.339 61.640 61.300 0.002 0.000 1.365 560 I CB 0.483 38.493 38.000 0.016 0.000 1.395 560 I HN 0.255 nan 8.210 nan 0.000 0.485 561 G N 3.305 112.099 108.800 -0.010 0.000 2.509 561 G HA2 -0.212 3.751 3.960 0.005 0.000 0.256 561 G HA3 -0.212 3.751 3.960 0.005 0.000 0.256 561 G C -0.286 174.628 174.900 0.022 0.000 1.152 561 G CA -0.000 45.095 45.100 -0.008 0.000 0.951 561 G HN 0.320 nan 8.290 nan 0.000 0.559 562 L N 1.394 122.622 121.223 0.007 0.000 2.461 562 L HA 0.493 4.836 4.340 0.005 0.000 0.272 562 L C 1.617 178.527 176.870 0.067 0.000 1.197 562 L CA 0.156 55.039 54.840 0.071 0.000 0.836 562 L CB 0.539 42.675 42.059 0.127 0.000 1.105 562 L HN 1.079 nan 8.230 nan 0.000 0.477 563 A N 2.287 125.171 122.820 0.107 0.000 3.893 563 A HA 0.399 4.722 4.320 0.005 0.000 0.178 563 A C 1.684 179.344 177.584 0.127 0.000 1.767 563 A CA 0.526 52.624 52.037 0.101 0.000 1.675 563 A CB -1.294 17.764 19.000 0.097 0.000 1.358 563 A HN 0.805 nan 8.150 nan 0.000 0.477 564 G N -0.752 108.109 108.800 0.102 0.000 2.448 564 G HA2 0.056 4.019 3.960 0.005 0.000 0.219 564 G HA3 0.056 4.019 3.960 0.005 0.000 0.219 564 G C 1.355 176.315 174.900 0.101 0.000 1.127 564 G CA 1.371 46.525 45.100 0.090 0.000 0.766 564 G HN 1.045 nan 8.290 nan 0.000 0.552 565 G N -0.146 108.726 108.800 0.121 0.000 2.499 565 G HA2 -0.312 3.651 3.960 0.005 0.000 0.221 565 G HA3 -0.312 3.651 3.960 0.005 0.000 0.221 565 G C 1.544 176.532 174.900 0.145 0.000 1.109 565 G CA 1.025 46.202 45.100 0.129 0.000 0.749 565 G HN 0.418 nan 8.290 nan 0.000 0.568 566 Y N 2.094 122.407 120.300 0.020 0.000 2.207 566 Y HA -0.080 4.473 4.550 0.005 0.000 0.287 566 Y C 2.660 178.538 175.900 -0.037 0.000 1.156 566 Y CA 1.124 59.222 58.100 -0.003 0.000 1.182 566 Y CB -0.659 37.802 38.460 0.002 0.000 0.979 566 Y HN 0.112 nan 8.280 nan 0.000 0.521 567 G N 0.079 108.831 108.800 -0.080 0.000 2.448 567 G HA2 -0.220 3.743 3.960 0.005 0.000 0.219 567 G HA3 -0.220 3.743 3.960 0.005 0.000 0.219 567 G C 1.780 176.570 174.900 -0.183 0.000 1.127 567 G CA 1.085 46.073 45.100 -0.187 0.000 0.766 567 G HN 0.495 nan 8.290 nan 0.000 0.552 568 I N 0.860 121.358 120.570 -0.120 0.000 2.179 568 I HA -0.141 4.032 4.170 0.005 0.000 0.242 568 I C 2.473 178.425 176.117 -0.274 0.000 1.088 568 I CA 0.614 61.824 61.300 -0.149 0.000 1.357 568 I CB -0.171 37.787 38.000 -0.070 0.000 1.051 568 I HN 0.060 nan 8.210 nan 0.000 0.409 569 I N 0.793 121.200 120.570 -0.272 0.000 2.226 569 I HA -0.230 3.943 4.170 0.005 0.000 0.245 569 I C 2.433 178.359 176.117 -0.318 0.000 1.100 569 I CA 1.598 62.713 61.300 -0.307 0.000 1.374 569 I CB -1.410 36.518 38.000 -0.119 0.000 1.057 569 I HN 0.331 nan 8.210 nan 0.000 0.413 570 E N 0.567 120.517 120.200 -0.416 0.000 2.085 570 E HA -0.196 4.157 4.350 0.005 0.000 0.194 570 E C 2.133 178.562 176.600 -0.285 0.000 0.994 570 E CA 2.071 58.218 56.400 -0.422 0.000 0.801 570 E CB -0.144 29.254 29.700 -0.503 0.000 0.743 570 E HN 0.459 nan 8.360 nan 0.000 0.453 571 T N 1.081 115.491 114.554 -0.241 0.000 2.708 571 T HA -0.152 4.201 4.350 0.005 0.000 0.266 571 T C 1.826 176.434 174.700 -0.154 0.000 1.037 571 T CA 1.099 63.095 62.100 -0.174 0.000 1.146 571 T CB -0.062 68.719 68.868 -0.145 0.000 0.865 571 T HN 0.075 nan 8.240 nan 0.000 0.435 572 M N 1.417 120.903 119.600 -0.190 0.000 2.082 572 M HA -0.051 4.432 4.480 0.005 0.000 0.258 572 M C 2.822 179.084 176.300 -0.063 0.000 1.069 572 M CA 1.724 56.943 55.300 -0.135 0.000 1.102 572 M CB -1.665 30.789 32.600 -0.244 0.000 1.336 572 M HN 0.327 nan 8.290 nan 0.000 0.404 573 A N -0.048 122.713 122.820 -0.099 0.000 1.877 573 A HA -0.203 4.120 4.320 0.005 0.000 0.216 573 A C 2.299 179.832 177.584 -0.085 0.000 1.186 573 A CA 2.143 54.135 52.037 -0.075 0.000 0.620 573 A CB -0.598 18.197 19.000 -0.342 0.000 0.822 573 A HN 0.376 nan 8.150 nan 0.000 0.443 574 K N 0.255 120.579 120.400 -0.127 0.000 2.097 574 K HA -0.075 4.248 4.320 0.005 0.000 0.206 574 K C 1.626 178.191 176.600 -0.059 0.000 1.049 574 K CA 1.834 58.061 56.287 -0.101 0.000 0.933 574 K CB -0.194 32.238 32.500 -0.115 0.000 0.717 574 K HN 0.481 nan 8.250 nan 0.000 0.442 575 K N -1.423 118.947 120.400 -0.050 0.000 2.404 575 K HA 0.151 4.474 4.320 0.005 0.000 0.194 575 K C 0.401 177.000 176.600 -0.001 0.000 1.023 575 K CA 0.547 56.817 56.287 -0.028 0.000 1.094 575 K CB 0.451 32.931 32.500 -0.034 0.000 0.841 575 K HN 0.374 nan 8.250 nan 0.000 0.523 576 G N 1.548 110.356 108.800 0.013 0.000 2.149 576 G HA2 -0.214 3.749 3.960 0.005 0.000 0.235 576 G HA3 -0.214 3.749 3.960 0.005 0.000 0.235 576 G C -0.006 174.933 174.900 0.066 0.000 1.018 576 G CA -0.171 44.953 45.100 0.040 0.000 0.728 576 G HN 0.101 nan 8.290 nan 0.000 0.508 577 V N 1.825 121.791 119.914 0.086 0.000 2.530 577 V HA 0.379 4.502 4.120 0.005 0.000 0.282 577 V C 1.442 177.657 176.094 0.201 0.000 1.048 577 V CA -0.238 62.161 62.300 0.164 0.000 0.997 577 V CB 1.060 32.988 31.823 0.175 0.000 0.987 577 V HN 0.687 nan 8.190 nan 0.000 0.477 578 R N 3.723 124.343 120.500 0.200 0.000 2.570 578 R HA 0.337 4.680 4.340 0.005 0.000 0.277 578 R C -1.137 175.351 176.300 0.313 0.000 1.039 578 R CA -0.330 55.850 56.100 0.133 0.000 1.065 578 R CB 0.257 30.509 30.300 -0.081 0.000 0.964 578 R HN 0.358 nan 8.270 nan 0.000 0.428 579 V N 3.710 123.769 119.914 0.241 0.000 2.340 579 V HA 0.077 4.200 4.120 0.005 0.000 0.277 579 V C 0.018 176.253 176.094 0.235 0.000 1.017 579 V CA -0.532 61.987 62.300 0.365 0.000 0.820 579 V CB 1.210 33.199 31.823 0.276 0.000 1.028 579 V HN 0.904 nan 8.190 nan 0.000 0.436 580 D N 2.998 123.562 120.400 0.274 0.000 2.249 580 D HA 0.053 4.696 4.640 0.005 0.000 0.205 580 D C 0.967 177.434 176.300 0.278 0.000 0.962 580 D CA 0.626 54.733 54.000 0.178 0.000 0.860 580 D CB 0.999 41.835 40.800 0.061 0.000 0.955 580 D HN 0.428 nan 8.370 nan 0.000 0.505 581 R N 0.341 121.074 120.500 0.388 0.000 2.535 581 R HA 0.382 4.725 4.340 0.005 0.000 0.274 581 R C -2.108 174.438 176.300 0.411 0.000 1.090 581 R CA -0.380 55.943 56.100 0.372 0.000 0.930 581 R CB 2.002 32.552 30.300 0.417 0.000 1.223 581 R HN -0.273 nan 8.270 nan 0.000 0.441 582 V N 4.053 124.165 119.914 0.329 0.000 2.407 582 V HA 0.355 4.478 4.120 0.005 0.000 0.291 582 V C -0.785 175.474 176.094 0.276 0.000 1.018 582 V CA -0.817 61.682 62.300 0.331 0.000 0.842 582 V CB 1.469 33.459 31.823 0.279 0.000 0.996 582 V HN 0.731 nan 8.190 nan 0.000 0.426 583 N N 6.711 125.578 118.700 0.279 0.000 2.841 583 N HA 0.388 5.131 4.740 0.005 0.000 0.257 583 N C -2.705 172.939 175.510 0.223 0.000 1.396 583 N CA -1.760 51.432 53.050 0.238 0.000 0.823 583 N CB 1.718 40.351 38.487 0.243 0.000 1.162 583 N HN 0.316 nan 8.380 nan 0.000 0.503 584 P HA 0.023 nan 4.420 nan 0.000 0.268 584 P C -0.365 177.028 177.300 0.155 0.000 1.205 584 P CA 0.199 63.405 63.100 0.177 0.000 0.771 584 P CB 0.714 32.514 31.700 0.166 0.000 0.858 585 M N 2.701 122.380 119.600 0.131 0.000 2.135 585 M HA 0.112 4.595 4.480 0.005 0.000 0.345 585 M C 0.640 176.989 176.300 0.082 0.000 1.340 585 M CA -0.039 55.309 55.300 0.081 0.000 1.162 585 M CB 0.209 32.825 32.600 0.027 0.000 1.570 585 M HN 0.288 nan 8.290 nan 0.000 0.454 586 T N 2.862 117.454 114.554 0.063 0.000 3.945 586 T HA 0.560 4.913 4.350 0.005 0.000 0.306 586 T C -0.233 174.385 174.700 -0.137 0.000 1.475 586 T CA -0.635 61.537 62.100 0.121 0.000 1.177 586 T CB -0.696 68.245 68.868 0.122 0.000 1.272 586 T HN 0.780 nan 8.240 nan 0.000 0.930 587 M N -0.808 118.555 119.600 -0.395 0.000 2.603 587 M HA 0.567 5.050 4.480 0.005 0.000 0.275 587 M C -1.655 174.209 176.300 -0.727 0.000 1.226 587 M CA -0.717 54.236 55.300 -0.579 0.000 0.870 587 M CB 1.474 33.902 32.600 -0.286 0.000 1.716 587 M HN 0.005 nan 8.290 nan 0.000 0.482 588 D N 1.093 121.117 120.400 -0.627 0.000 2.705 588 D HA -0.177 4.466 4.640 0.005 0.000 0.240 588 D C -0.258 175.994 176.300 -0.080 0.000 1.137 588 D CA 1.291 55.089 54.000 -0.337 0.000 0.677 588 D CB -1.499 39.264 40.800 -0.063 0.000 1.049 588 D HN 0.834 nan 8.370 nan 0.000 0.427 589 Y N -1.653 118.639 120.300 -0.014 0.000 2.490 589 Y HA -0.048 4.505 4.550 0.005 0.000 0.285 589 Y C 1.630 177.651 175.900 0.202 0.000 1.117 589 Y CA 0.223 58.342 58.100 0.032 0.000 1.262 589 Y CB 0.083 38.373 38.460 -0.283 0.000 1.043 589 Y HN 0.166 nan 8.280 nan 0.000 0.553 590 Y N -2.926 117.412 120.300 0.064 0.000 3.049 590 Y HA -0.408 4.144 4.550 0.003 0.000 0.478 590 Y C 1.652 177.642 175.900 0.149 0.000 1.177 590 Y CA 1.246 59.404 58.100 0.096 0.000 2.663 590 Y CB -1.920 36.617 38.460 0.129 0.000 0.854 590 Y HN 0.537 nan 8.280 nan 0.000 0.525 591 W N 0.389 121.826 121.300 0.229 0.000 3.077 591 W HA 0.574 5.236 4.660 0.004 0.000 0.266 591 W C 0.274 176.859 176.519 0.109 0.000 1.300 591 W CA 1.292 58.721 57.345 0.141 0.000 1.586 591 W CB 0.309 29.835 29.460 0.109 0.000 1.103 591 W HN 0.170 nan 8.180 nan 0.000 0.652 592 T N 2.238 116.507 114.554 -0.474 0.000 2.932 592 T HA 0.381 4.734 4.350 0.005 0.000 0.318 592 T C -2.880 171.697 174.700 -0.206 0.000 1.265 592 T CA -1.283 60.526 62.100 -0.485 0.000 1.036 592 T CB 2.162 70.362 68.868 -1.113 0.000 1.209 592 T HN -0.383 nan 8.240 nan 0.000 0.484 593 P HA 0.314 nan 4.420 nan 0.000 0.274 593 P C -0.702 176.632 177.300 0.056 0.000 1.231 593 P CA -0.365 62.710 63.100 -0.042 0.000 0.790 593 P CB 0.533 32.210 31.700 -0.038 0.000 0.951 594 S N 2.229 117.916 115.700 -0.022 0.000 3.072 594 S HA 0.162 4.635 4.470 0.005 0.000 0.306 594 S C 0.515 175.260 174.600 0.242 0.000 1.207 594 S CA -0.264 57.950 58.200 0.022 0.000 1.008 594 S CB -1.290 61.808 63.200 -0.170 0.000 1.390 594 S HN 0.539 nan 8.310 nan 0.000 0.523 595 N N 1.020 119.865 118.700 0.242 0.000 2.966 595 N HA 0.651 5.394 4.740 0.005 0.000 0.314 595 N C 0.791 176.402 175.510 0.168 0.000 1.397 595 N CA -0.672 52.453 53.050 0.124 0.000 0.776 595 N CB 0.111 38.590 38.487 -0.013 0.000 1.576 595 N HN 0.114 nan 8.380 nan 0.000 0.592 596 A N -0.417 122.380 122.820 -0.038 0.000 1.898 596 A HA -0.154 4.169 4.320 0.005 0.000 0.216 596 A C 1.866 179.415 177.584 -0.058 0.000 1.181 596 A CA 1.756 53.792 52.037 -0.002 0.000 0.620 596 A CB -1.132 17.802 19.000 -0.110 0.000 0.819 596 A HN 0.875 nan 8.150 nan 0.000 0.442 597 E N -0.040 120.118 120.200 -0.070 0.000 2.085 597 E HA -0.248 4.105 4.350 0.005 0.000 0.194 597 E C 1.662 178.199 176.600 -0.105 0.000 0.994 597 E CA 1.541 57.884 56.400 -0.095 0.000 0.801 597 E CB -0.139 29.521 29.700 -0.067 0.000 0.743 597 E HN 0.550 nan 8.360 nan 0.000 0.453 598 N N 0.049 118.718 118.700 -0.053 0.000 2.270 598 N HA -0.063 4.680 4.740 0.005 0.000 0.181 598 N C 1.544 177.020 175.510 -0.057 0.000 1.016 598 N CA 1.087 54.086 53.050 -0.086 0.000 0.870 598 N CB -0.265 38.182 38.487 -0.068 0.000 0.979 598 N HN 0.255 nan 8.380 nan 0.000 0.431 599 A N 1.047 123.889 122.820 0.038 0.000 1.933 599 A HA -0.052 4.271 4.320 0.005 0.000 0.218 599 A C 2.276 179.729 177.584 -0.218 0.000 1.175 599 A CA 0.841 52.883 52.037 0.008 0.000 0.628 599 A CB -0.564 18.494 19.000 0.096 0.000 0.814 599 A HN 0.204 nan 8.150 nan 0.000 0.444 600 I N -0.577 119.760 120.570 -0.388 0.000 2.252 600 I HA -0.256 3.917 4.170 0.005 0.000 0.245 600 I C 2.441 178.335 176.117 -0.370 0.000 1.102 600 I CA 1.444 62.310 61.300 -0.722 0.000 1.385 600 I CB -0.246 37.229 38.000 -0.876 0.000 1.064 600 I HN 0.276 nan 8.210 nan 0.000 0.414 601 K N 0.367 120.642 120.400 -0.210 0.000 2.063 601 K HA -0.154 4.169 4.320 0.005 0.000 0.208 601 K C 2.096 178.658 176.600 -0.064 0.000 1.048 601 K CA 1.355 57.579 56.287 -0.105 0.000 0.928 601 K CB -0.303 32.139 32.500 -0.097 0.000 0.713 601 K HN 0.143 nan 8.250 nan 0.000 0.442 602 V N 1.523 121.387 119.914 -0.083 0.000 2.287 602 V HA -0.309 3.814 4.120 0.005 0.000 0.248 602 V C 2.409 178.535 176.094 0.054 0.000 1.053 602 V CA 2.122 64.412 62.300 -0.017 0.000 1.027 602 V CB -0.793 31.039 31.823 0.016 0.000 0.646 602 V HN 0.396 nan 8.190 nan 0.000 0.447 603 A N -0.335 122.504 122.820 0.031 0.000 1.892 603 A HA -0.306 4.017 4.320 0.005 0.000 0.218 603 A C 2.154 179.983 177.584 0.409 0.000 1.188 603 A CA 2.251 54.422 52.037 0.223 0.000 0.631 603 A CB -0.576 18.441 19.000 0.027 0.000 0.822 603 A HN 0.660 nan 8.150 nan 0.000 0.447 604 E N -0.245 120.131 120.200 0.294 0.000 2.077 604 E HA -0.175 4.178 4.350 0.005 0.000 0.193 604 E C 1.803 178.528 176.600 0.209 0.000 0.989 604 E CA 1.164 57.750 56.400 0.310 0.000 0.800 604 E CB -0.201 29.615 29.700 0.193 0.000 0.746 604 E HN 0.576 nan 8.360 nan 0.000 0.452 605 N N 0.342 119.116 118.700 0.124 0.000 2.188 605 N HA -0.106 4.637 4.740 0.005 0.000 0.184 605 N C 1.888 177.424 175.510 0.044 0.000 1.018 605 N CA 0.775 53.862 53.050 0.062 0.000 0.858 605 N CB -0.279 38.217 38.487 0.014 0.000 0.989 605 N HN 0.011 nan 8.380 nan 0.000 0.426 606 V N 1.021 120.990 119.914 0.091 0.000 2.427 606 V HA -0.169 3.954 4.120 0.005 0.000 0.248 606 V C 1.953 178.094 176.094 0.077 0.000 1.051 606 V CA 1.040 63.386 62.300 0.078 0.000 1.048 606 V CB -0.700 31.210 31.823 0.146 0.000 0.666 606 V HN 0.155 nan 8.190 nan 0.000 0.456 607 F N 1.659 121.574 119.950 -0.058 0.000 2.065 607 F HA -0.295 4.234 4.527 0.005 0.000 0.298 607 F C 2.655 178.361 175.800 -0.157 0.000 1.112 607 F CA 2.437 60.286 58.000 -0.252 0.000 1.212 607 F CB -0.160 38.485 39.000 -0.592 0.000 0.975 607 F HN 0.019 nan 8.300 nan 0.000 0.476 608 R N 0.549 121.150 120.500 0.169 0.000 2.083 608 R HA -0.190 4.153 4.340 0.005 0.000 0.237 608 R C 2.228 178.499 176.300 -0.048 0.000 1.137 608 R CA 2.132 58.275 56.100 0.073 0.000 0.951 608 R CB -0.711 29.641 30.300 0.088 0.000 0.851 608 R HN 0.461 nan 8.270 nan 0.000 0.434 609 Q N -0.173 119.566 119.800 -0.102 0.000 2.096 609 Q HA -0.143 4.200 4.340 0.005 0.000 0.204 609 Q C 2.145 178.190 176.000 0.075 0.000 0.982 609 Q CA 1.868 57.562 55.803 -0.181 0.000 0.850 609 Q CB -0.126 28.298 28.738 -0.524 0.000 0.901 609 Q HN 0.395 nan 8.270 nan 0.000 0.422 610 L N 0.235 121.469 121.223 0.018 0.000 2.109 610 L HA -0.127 4.216 4.340 0.005 0.000 0.207 610 L C 2.321 179.194 176.870 0.005 0.000 1.086 610 L CA 0.660 55.547 54.840 0.079 0.000 0.760 610 L CB -0.337 41.745 42.059 0.039 0.000 0.910 610 L HN 0.078 nan 8.230 nan 0.000 0.437 611 K N 0.159 120.443 120.400 -0.193 0.000 2.152 611 K HA -0.229 4.094 4.320 0.005 0.000 0.206 611 K C 2.097 178.666 176.600 -0.051 0.000 1.048 611 K CA 1.278 57.460 56.287 -0.176 0.000 0.933 611 K CB -0.097 32.253 32.500 -0.251 0.000 0.721 611 K HN 0.194 nan 8.250 nan 0.000 0.447 612 Q N 0.759 120.549 119.800 -0.017 0.000 2.172 612 Q HA 0.049 4.392 4.340 0.005 0.000 0.200 612 Q C 1.860 177.837 176.000 -0.039 0.000 0.964 612 Q CA 0.990 56.798 55.803 0.008 0.000 0.855 612 Q CB 0.034 28.812 28.738 0.067 0.000 0.918 612 Q HN 0.303 nan 8.270 nan 0.000 0.444 613 I N -1.245 119.270 120.570 -0.092 0.000 2.333 613 I HA -0.152 4.021 4.170 0.005 0.000 0.246 613 I C 0.111 175.977 176.117 -0.419 0.000 1.106 613 I CA 0.767 61.856 61.300 -0.352 0.000 1.411 613 I CB 0.160 37.795 38.000 -0.608 0.000 1.082 613 I HN 0.068 nan 8.210 nan 0.000 0.420 614 Y N 1.136 121.405 120.300 -0.051 0.000 2.747 614 Y HA 0.283 4.836 4.550 0.005 0.000 0.362 614 Y C -1.727 174.130 175.900 -0.070 0.000 1.026 614 Y CA -2.000 56.065 58.100 -0.059 0.000 1.135 614 Y CB 0.003 38.424 38.460 -0.066 0.000 1.175 614 Y HN 0.019 nan 8.280 nan 0.000 0.643 615 P HA -0.187 nan 4.420 nan 0.000 0.226 615 P C 1.132 178.448 177.300 0.026 0.000 1.153 615 P CA 1.308 64.419 63.100 0.020 0.000 0.777 615 P CB 0.464 32.169 31.700 0.008 0.000 0.794 616 E N 0.985 121.212 120.200 0.045 0.000 2.358 616 E HA -0.073 4.280 4.350 0.005 0.000 0.195 616 E C 0.319 176.933 176.600 0.022 0.000 1.010 616 E CA 0.551 56.972 56.400 0.035 0.000 0.856 616 E CB -0.410 29.314 29.700 0.041 0.000 0.795 616 E HN 0.236 nan 8.360 nan 0.000 0.504 617 K N 2.092 122.501 120.400 0.015 0.000 2.270 617 K HA 0.135 4.458 4.320 0.005 0.000 0.276 617 K C 0.436 177.021 176.600 -0.025 0.000 1.023 617 K CA 0.026 56.298 56.287 -0.024 0.000 0.955 617 K CB 1.007 33.461 32.500 -0.076 0.000 0.975 617 K HN 0.161 nan 8.250 nan 0.000 0.471 618 S N 1.429 117.128 115.700 -0.002 0.000 2.589 618 S HA 0.002 4.475 4.470 0.005 0.000 0.265 618 S C 0.531 175.156 174.600 0.042 0.000 1.342 618 S CA -0.522 57.699 58.200 0.035 0.000 1.005 618 S CB 0.678 63.912 63.200 0.057 0.000 0.909 618 S HN 0.497 nan 8.310 nan 0.000 0.555 619 D N 1.200 121.682 120.400 0.136 0.000 2.133 619 D HA -0.102 4.541 4.640 0.005 0.000 0.195 619 D C 1.828 178.296 176.300 0.280 0.000 0.997 619 D CA 1.800 55.968 54.000 0.279 0.000 0.840 619 D CB -0.446 40.562 40.800 0.348 0.000 0.947 619 D HN 0.744 nan 8.370 nan 0.000 0.452 620 E N 0.660 121.013 120.200 0.254 0.000 2.077 620 E HA -0.125 4.228 4.350 0.005 0.000 0.193 620 E C 2.026 178.753 176.600 0.211 0.000 0.989 620 E CA 0.823 57.391 56.400 0.280 0.000 0.800 620 E CB -0.114 29.700 29.700 0.190 0.000 0.746 620 E HN 0.408 nan 8.360 nan 0.000 0.452 621 E N -0.003 120.259 120.200 0.103 0.000 2.072 621 E HA -0.155 4.198 4.350 0.005 0.000 0.191 621 E C 1.909 178.514 176.600 0.009 0.000 0.985 621 E CA 0.684 57.106 56.400 0.036 0.000 0.801 621 E CB -0.010 29.677 29.700 -0.022 0.000 0.750 621 E HN 0.200 nan 8.360 nan 0.000 0.452 622 I N -0.140 120.391 120.570 -0.065 0.000 2.179 622 I HA -0.246 3.927 4.170 0.005 0.000 0.242 622 I C 2.039 178.180 176.117 0.040 0.000 1.088 622 I CA 1.381 62.561 61.300 -0.201 0.000 1.357 622 I CB -1.239 36.324 38.000 -0.728 0.000 1.051 622 I HN 0.323 nan 8.210 nan 0.000 0.409 623 W N 1.333 122.790 121.300 0.263 0.000 2.342 623 W HA -0.280 4.383 4.660 0.005 0.000 0.297 623 W C 2.662 179.291 176.519 0.184 0.000 1.213 623 W CA 0.741 58.261 57.345 0.292 0.000 1.251 623 W CB -0.289 29.343 29.460 0.287 0.000 1.136 623 W HN 0.034 nan 8.180 nan 0.000 0.526 624 K N 0.604 121.212 120.400 0.346 0.000 2.147 624 K HA -0.151 4.172 4.320 0.005 0.000 0.205 624 K C 1.726 178.416 176.600 0.149 0.000 1.049 624 K CA 1.566 57.965 56.287 0.186 0.000 0.936 624 K CB -0.521 32.032 32.500 0.089 0.000 0.722 624 K HN 0.124 nan 8.250 nan 0.000 0.446 625 M N -0.133 119.555 119.600 0.146 0.000 2.394 625 M HA 0.043 4.526 4.480 0.005 0.000 0.264 625 M C 0.141 176.558 176.300 0.196 0.000 1.073 625 M CA 0.586 55.966 55.300 0.133 0.000 1.111 625 M CB 0.063 32.703 32.600 0.066 0.000 1.401 625 M HN -0.026 nan 8.290 nan 0.000 0.448 626 I N 0.341 121.066 120.570 0.259 0.000 2.428 626 I HA 0.300 4.473 4.170 0.005 0.000 0.289 626 I C 0.578 176.832 176.117 0.228 0.000 1.019 626 I CA -0.559 60.920 61.300 0.298 0.000 1.351 626 I CB 1.268 39.548 38.000 0.465 0.000 1.412 626 I HN 0.012 nan 8.210 nan 0.000 0.513 627 G N 6.259 115.169 108.800 0.184 0.000 2.569 627 G HA2 0.794 4.757 3.960 0.005 0.000 0.300 627 G HA3 0.794 4.757 3.960 0.005 0.000 0.300 627 G C -1.265 173.719 174.900 0.140 0.000 1.269 627 G CA -0.609 44.548 45.100 0.095 0.000 0.959 627 G HN 0.425 nan 8.290 nan 0.000 0.478 628 L N 0.283 121.569 121.223 0.105 0.000 2.386 628 L HA 0.581 4.924 4.340 0.005 0.000 0.271 628 L C -0.492 176.481 176.870 0.171 0.000 0.993 628 L CA -0.741 54.179 54.840 0.133 0.000 0.819 628 L CB 2.774 44.894 42.059 0.100 0.000 1.294 628 L HN 0.403 nan 8.230 nan 0.000 0.414 629 T N 2.655 117.310 114.554 0.169 0.000 2.991 629 T HA 0.388 4.741 4.350 0.005 0.000 0.347 629 T C -2.613 172.134 174.700 0.078 0.000 1.122 629 T CA -1.183 61.038 62.100 0.202 0.000 1.062 629 T CB 1.500 70.532 68.868 0.274 0.000 1.043 629 T HN 0.213 nan 8.240 nan 0.000 0.491 630 P HA 0.394 nan 4.420 nan 0.000 0.278 630 P C -0.546 176.639 177.300 -0.190 0.000 1.266 630 P CA -0.942 61.957 63.100 -0.334 0.000 0.807 630 P CB 0.689 31.734 31.700 -1.092 0.000 1.094 631 M N 2.432 121.882 119.600 -0.250 0.000 2.088 631 M HA 0.348 4.831 4.480 0.005 0.000 0.346 631 M C -0.163 176.003 176.300 -0.223 0.000 1.111 631 M CA -0.951 54.281 55.300 -0.114 0.000 1.017 631 M CB -0.039 32.513 32.600 -0.080 0.000 1.568 631 M HN 0.211 nan 8.290 nan 0.000 0.445 632 I N 3.177 123.541 120.570 -0.344 0.000 2.634 632 I HA 0.652 4.825 4.170 0.005 0.000 0.284 632 I C 0.861 176.701 176.117 -0.462 0.000 1.124 632 I CA 0.163 61.109 61.300 -0.590 0.000 1.417 632 I CB -0.039 37.170 38.000 -1.318 0.000 1.396 632 I HN 0.944 nan 8.210 nan 0.000 0.571 633 G N 4.566 113.137 108.800 -0.382 0.000 2.574 633 G HA2 -0.246 3.717 3.960 0.005 0.000 0.286 633 G HA3 -0.246 3.717 3.960 0.005 0.000 0.286 633 G C 0.122 174.985 174.900 -0.063 0.000 1.212 633 G CA 0.391 45.383 45.100 -0.179 0.000 0.979 633 G HN 1.843 nan 8.290 nan 0.000 0.557 634 V N -0.181 119.696 119.914 -0.061 0.000 2.529 634 V HA 0.569 4.692 4.120 0.005 0.000 0.292 634 V C 0.509 176.559 176.094 -0.073 0.000 1.028 634 V CA 0.004 62.276 62.300 -0.047 0.000 1.074 634 V CB 0.744 32.551 31.823 -0.026 0.000 0.958 634 V HN 0.745 nan 8.190 nan 0.000 0.481 635 N N 3.541 122.186 118.700 -0.092 0.000 2.458 635 N HA 0.330 5.073 4.740 0.005 0.000 0.271 635 N C 0.808 176.230 175.510 -0.147 0.000 1.210 635 N CA -0.356 52.614 53.050 -0.134 0.000 0.978 635 N CB 0.630 39.000 38.487 -0.196 0.000 1.206 635 N HN 0.728 nan 8.380 nan 0.000 0.536 636 D N -0.245 120.066 120.400 -0.148 0.000 2.221 636 D HA -0.162 4.481 4.640 0.005 0.000 0.204 636 D C 0.372 176.561 176.300 -0.184 0.000 0.982 636 D CA 1.135 55.078 54.000 -0.096 0.000 0.857 636 D CB -0.051 40.748 40.800 -0.002 0.000 0.934 636 D HN 0.638 nan 8.370 nan 0.000 0.475 637 D N 0.240 120.346 120.400 -0.491 0.000 2.328 637 D HA -0.091 4.552 4.640 0.005 0.000 0.226 637 D C 0.640 176.745 176.300 -0.326 0.000 1.066 637 D CA 0.177 53.730 54.000 -0.744 0.000 0.861 637 D CB 0.210 40.083 40.800 -1.546 0.000 0.912 637 D HN -0.129 nan 8.370 nan 0.000 0.521 638 K N -0.788 119.491 120.400 -0.202 0.000 3.553 638 K HA -0.165 4.158 4.320 0.005 0.000 0.303 638 K C 0.434 176.975 176.600 -0.098 0.000 1.327 638 K CA 1.067 57.288 56.287 -0.109 0.000 0.983 638 K CB -2.917 29.546 32.500 -0.063 0.000 1.275 638 K HN 0.557 nan 8.250 nan 0.000 0.453 639 S N 0.170 115.788 115.700 -0.138 0.000 2.596 639 S HA 0.486 4.959 4.470 0.005 0.000 0.260 639 S C 0.522 175.087 174.600 -0.059 0.000 1.336 639 S CA -0.436 57.708 58.200 -0.093 0.000 0.993 639 S CB 1.943 65.076 63.200 -0.111 0.000 0.923 639 S HN 0.078 nan 8.310 nan 0.000 0.567 640 V N 1.818 121.722 119.914 -0.017 0.000 2.483 640 V HA 0.398 4.521 4.120 0.005 0.000 0.297 640 V C -0.951 175.192 176.094 0.081 0.000 1.027 640 V CA -0.673 61.641 62.300 0.024 0.000 0.855 640 V CB 1.160 32.994 31.823 0.017 0.000 0.995 640 V HN 0.871 nan 8.190 nan 0.000 0.424 641 F N 5.511 125.451 119.950 -0.016 0.000 2.368 641 F HA 0.486 5.016 4.527 0.004 0.000 0.362 641 F C 1.082 176.995 175.800 0.189 0.000 1.137 641 F CA -0.210 57.823 58.000 0.055 0.000 1.161 641 F CB 0.689 39.712 39.000 0.038 0.000 1.265 641 F HN 0.685 nan 8.300 nan 0.000 0.530 642 T N 2.513 117.004 114.554 -0.105 0.000 2.824 642 T HA 0.155 4.508 4.350 0.005 0.000 0.277 642 T C 1.100 175.783 174.700 -0.027 0.000 0.975 642 T CA -0.763 61.373 62.100 0.059 0.000 0.966 642 T CB 1.242 70.074 68.868 -0.060 0.000 1.054 642 T HN 0.618 nan 8.240 nan 0.000 0.533 643 L N 0.395 121.512 121.223 -0.177 0.000 2.131 643 L HA 0.037 4.380 4.340 0.005 0.000 0.210 643 L C 2.718 179.370 176.870 -0.363 0.000 1.092 643 L CA 1.949 56.412 54.840 -0.629 0.000 0.759 643 L CB -1.035 40.684 42.059 -0.567 0.000 0.903 643 L HN 0.975 nan 8.230 nan 0.000 0.435 644 E N -0.865 119.188 120.200 -0.244 0.000 2.077 644 E HA -0.246 4.107 4.350 0.005 0.000 0.193 644 E C 1.669 178.118 176.600 -0.251 0.000 0.989 644 E CA 1.429 57.709 56.400 -0.201 0.000 0.800 644 E CB -0.031 29.581 29.700 -0.146 0.000 0.746 644 E HN 0.528 nan 8.360 nan 0.000 0.452 645 D N 0.324 120.498 120.400 -0.377 0.000 2.123 645 D HA -0.193 4.450 4.640 0.005 0.000 0.196 645 D C 1.861 177.855 176.300 -0.510 0.000 0.992 645 D CA 1.379 55.024 54.000 -0.592 0.000 0.833 645 D CB -0.299 39.801 40.800 -1.167 0.000 0.954 645 D HN 0.314 nan 8.370 nan 0.000 0.455 646 A N 0.844 123.438 122.820 -0.375 0.000 1.883 646 A HA -0.267 4.056 4.320 0.005 0.000 0.217 646 A C 2.201 179.682 177.584 -0.172 0.000 1.186 646 A CA 2.086 54.128 52.037 0.008 0.000 0.624 646 A CB -0.708 18.393 19.000 0.169 0.000 0.822 646 A HN 0.148 nan 8.150 nan 0.000 0.444 647 Q N -0.384 119.308 119.800 -0.180 0.000 2.084 647 Q HA -0.222 4.121 4.340 0.005 0.000 0.202 647 Q C 2.211 178.155 176.000 -0.094 0.000 0.978 647 Q CA 2.344 58.066 55.803 -0.136 0.000 0.844 647 Q CB -0.433 28.235 28.738 -0.117 0.000 0.898 647 Q HN 0.777 nan 8.270 nan 0.000 0.426 648 Q N -0.850 118.894 119.800 -0.094 0.000 2.084 648 Q HA -0.184 4.159 4.340 0.005 0.000 0.202 648 Q C 1.899 177.910 176.000 0.019 0.000 0.978 648 Q CA 1.525 57.304 55.803 -0.039 0.000 0.844 648 Q CB -0.207 28.492 28.738 -0.065 0.000 0.898 648 Q HN 0.449 nan 8.270 nan 0.000 0.426 649 L N -0.089 121.128 121.223 -0.010 0.000 2.056 649 L HA -0.115 4.228 4.340 0.005 0.000 0.207 649 L C 2.188 179.085 176.870 0.045 0.000 1.078 649 L CA 1.240 56.106 54.840 0.043 0.000 0.749 649 L CB -0.493 41.633 42.059 0.113 0.000 0.901 649 L HN 0.098 nan 8.230 nan 0.000 0.433 650 V N -0.082 119.770 119.914 -0.103 0.000 2.287 650 V HA -0.310 3.813 4.120 0.005 0.000 0.248 650 V C 2.257 178.402 176.094 0.085 0.000 1.053 650 V CA 2.033 64.286 62.300 -0.078 0.000 1.027 650 V CB -0.749 30.968 31.823 -0.175 0.000 0.646 650 V HN 0.462 nan 8.190 nan 0.000 0.447 651 D N -1.423 119.014 120.400 0.062 0.000 2.117 651 D HA -0.224 4.419 4.640 0.005 0.000 0.197 651 D C 1.724 178.099 176.300 0.126 0.000 0.987 651 D CA 1.464 55.507 54.000 0.070 0.000 0.829 651 D CB -0.291 40.531 40.800 0.037 0.000 0.961 651 D HN 0.677 nan 8.370 nan 0.000 0.460 652 W N 1.862 123.163 121.300 0.003 0.000 2.358 652 W HA -0.152 4.512 4.660 0.006 0.000 0.303 652 W C 2.387 178.953 176.519 0.079 0.000 1.208 652 W CA 2.317 59.684 57.345 0.037 0.000 1.274 652 W CB -0.128 29.299 29.460 -0.055 0.000 1.138 652 W HN -0.043 nan 8.180 nan 0.000 0.515 653 A N 0.211 123.230 122.820 0.332 0.000 1.930 653 A HA -0.148 4.175 4.320 0.005 0.000 0.217 653 A C 1.940 179.702 177.584 0.297 0.000 1.175 653 A CA 1.783 53.950 52.037 0.218 0.000 0.627 653 A CB -0.927 18.122 19.000 0.082 0.000 0.815 653 A HN 0.398 nan 8.150 nan 0.000 0.443 654 I N -0.615 120.161 120.570 0.343 0.000 2.179 654 I HA -0.314 3.859 4.170 0.005 0.000 0.242 654 I C 2.815 178.958 176.117 0.045 0.000 1.088 654 I CA 1.839 63.291 61.300 0.253 0.000 1.357 654 I CB -0.365 37.648 38.000 0.022 0.000 1.051 654 I HN 0.513 nan 8.210 nan 0.000 0.409 655 Q N 0.517 120.245 119.800 -0.120 0.000 2.096 655 Q HA -0.261 4.082 4.340 0.005 0.000 0.204 655 Q C 1.765 177.438 176.000 -0.545 0.000 0.982 655 Q CA 1.907 57.522 55.803 -0.313 0.000 0.850 655 Q CB -0.039 28.484 28.738 -0.358 0.000 0.901 655 Q HN 0.605 nan 8.270 nan 0.000 0.422 656 H N -0.040 118.622 119.070 -0.679 0.000 2.539 656 H HA 0.199 4.758 4.556 0.005 0.000 0.267 656 H C -0.175 174.856 175.328 -0.496 0.000 0.982 656 H CA 0.389 55.891 56.048 -0.911 0.000 1.146 656 H CB 0.392 29.002 29.762 -1.920 0.000 1.382 656 H HN 0.162 nan 8.280 nan 0.000 0.577 657 K N 0.569 120.902 120.400 -0.113 0.000 3.148 657 K HA -0.184 4.139 4.320 0.005 0.000 0.267 657 K C -0.111 176.584 176.600 0.157 0.000 0.996 657 K CA 0.599 56.870 56.287 -0.027 0.000 0.737 657 K CB -2.094 30.401 32.500 -0.010 0.000 1.308 657 K HN 0.555 nan 8.250 nan 0.000 0.470 658 I N -3.421 117.273 120.570 0.205 0.000 3.138 658 I HA 0.190 4.363 4.170 0.005 0.000 0.288 658 I C 1.698 178.054 176.117 0.398 0.000 1.148 658 I CA 0.230 61.720 61.300 0.318 0.000 1.315 658 I CB 0.816 38.979 38.000 0.271 0.000 1.426 658 I HN 0.052 nan 8.210 nan 0.000 0.615 659 G N 2.467 111.403 108.800 0.227 0.000 2.408 659 G HA2 0.083 4.046 3.960 0.005 0.000 0.217 659 G HA3 0.083 4.046 3.960 0.005 0.000 0.217 659 G C 0.456 175.316 174.900 -0.068 0.000 1.150 659 G CA 0.805 45.933 45.100 0.047 0.000 0.776 659 G HN 1.003 nan 8.290 nan 0.000 0.542 660 S N -1.883 113.728 115.700 -0.150 0.000 2.587 660 S HA 0.695 5.168 4.470 0.005 0.000 0.269 660 S C -1.374 172.986 174.600 -0.401 0.000 1.154 660 S CA -0.990 56.923 58.200 -0.479 0.000 0.824 660 S CB 1.666 64.099 63.200 -1.279 0.000 1.118 660 S HN 0.123 nan 8.310 nan 0.000 0.462 661 L N 0.571 121.620 121.223 -0.291 0.000 2.350 661 L HA 0.990 5.333 4.340 0.005 0.000 0.260 661 L C -0.102 176.947 176.870 0.297 0.000 1.015 661 L CA -0.808 54.041 54.840 0.015 0.000 0.821 661 L CB 2.088 44.168 42.059 0.035 0.000 1.370 661 L HN 1.166 nan 8.230 nan 0.000 0.416 662 A N 1.175 124.200 122.820 0.342 0.000 2.588 662 A HA 0.943 5.266 4.320 0.005 0.000 0.290 662 A C -1.757 175.977 177.584 0.249 0.000 1.136 662 A CA -0.399 51.763 52.037 0.210 0.000 0.681 662 A CB 1.981 21.032 19.000 0.085 0.000 1.282 662 A HN 0.592 nan 8.150 nan 0.000 0.421 663 F N -2.869 117.173 119.950 0.153 0.000 2.686 663 F HA 0.717 5.248 4.527 0.005 0.000 0.311 663 F C -1.333 174.555 175.800 0.146 0.000 1.128 663 F CA -1.832 56.187 58.000 0.033 0.000 0.946 663 F CB 1.134 39.932 39.000 -0.336 0.000 1.336 663 F HN 0.733 nan 8.300 nan 0.000 0.457 664 W N 3.903 125.371 121.300 0.279 0.000 2.291 664 W HA 0.622 5.285 4.660 0.005 0.000 0.312 664 W C -1.106 175.465 176.519 0.087 0.000 1.061 664 W CA -0.187 57.239 57.345 0.136 0.000 1.296 664 W CB 1.409 30.839 29.460 -0.051 0.000 1.223 664 W HN 0.948 nan 8.180 nan 0.000 0.421 665 S N 2.237 117.790 115.700 -0.246 0.000 2.656 665 S HA 0.359 4.832 4.470 0.005 0.000 0.273 665 S C 0.108 174.655 174.600 -0.090 0.000 1.168 665 S CA -0.794 57.118 58.200 -0.479 0.000 0.817 665 S CB 2.000 64.306 63.200 -1.490 0.000 1.146 665 S HN 0.109 nan 8.310 nan 0.000 0.475 666 V N 1.322 121.121 119.914 -0.192 0.000 2.287 666 V HA -0.150 3.973 4.120 0.005 0.000 0.248 666 V C 1.869 177.957 176.094 -0.010 0.000 1.053 666 V CA 2.311 64.581 62.300 -0.050 0.000 1.027 666 V CB -0.780 30.792 31.823 -0.419 0.000 0.646 666 V HN 0.904 nan 8.190 nan 0.000 0.447 667 D N -0.400 119.916 120.400 -0.139 0.000 2.348 667 D HA -0.074 4.569 4.640 0.005 0.000 0.216 667 D C 2.110 178.431 176.300 0.036 0.000 0.970 667 D CA 0.605 54.631 54.000 0.043 0.000 0.889 667 D CB -0.088 40.729 40.800 0.029 0.000 0.912 667 D HN 0.452 nan 8.370 nan 0.000 0.524 668 R N 0.450 120.878 120.500 -0.119 0.000 2.310 668 R HA -0.005 4.338 4.340 0.005 0.000 0.202 668 R C 0.476 176.621 176.300 -0.259 0.000 0.933 668 R CA -0.014 56.001 56.100 -0.140 0.000 1.054 668 R CB 0.286 30.471 30.300 -0.191 0.000 0.985 668 R HN -0.101 nan 8.270 nan 0.000 0.489 669 D N 1.332 121.480 120.400 -0.420 0.000 2.934 669 D HA 0.011 4.654 4.640 0.005 0.000 0.237 669 D C -0.714 175.019 176.300 -0.946 0.000 1.158 669 D CA 0.331 54.007 54.000 -0.540 0.000 0.971 669 D CB -0.276 40.404 40.800 -0.201 0.000 1.123 669 D HN 0.189 nan 8.370 nan 0.000 0.467 670 H N 0.319 119.214 119.070 -0.291 0.000 2.930 670 H HA 0.324 4.883 4.556 0.005 0.000 0.371 670 H C -2.419 172.836 175.328 -0.122 0.000 1.169 670 H CA -1.614 54.270 56.048 -0.273 0.000 1.157 670 H CB 1.988 31.606 29.762 -0.240 0.000 1.789 670 H HN 0.086 nan 8.280 nan 0.000 0.547 671 P HA 0.246 nan 4.420 nan 0.000 0.270 671 P C 0.100 177.353 177.300 -0.079 0.000 1.223 671 P CA 0.057 63.151 63.100 -0.011 0.000 0.785 671 P CB 1.139 32.826 31.700 -0.022 0.000 0.923 672 G N 0.567 109.275 108.800 -0.154 0.000 2.649 672 G HA2 0.506 4.469 3.960 0.005 0.000 0.290 672 G HA3 0.506 4.469 3.960 0.005 0.000 0.290 672 G C -3.301 171.412 174.900 -0.312 0.000 1.426 672 G CA -1.366 43.422 45.100 -0.519 0.000 0.794 672 G HN 0.189 nan 8.290 nan 0.000 0.483 673 P HA 0.167 nan 4.420 nan 0.000 0.261 673 P C 0.372 177.653 177.300 -0.032 0.000 1.183 673 P CA 0.320 63.344 63.100 -0.128 0.000 0.761 673 P CB 0.255 31.899 31.700 -0.094 0.000 0.785 674 T N 3.064 117.609 114.554 -0.015 0.000 2.871 674 T HA 0.276 4.629 4.350 0.005 0.000 0.296 674 T C 1.505 176.221 174.700 0.026 0.000 0.998 674 T CA 1.271 63.377 62.100 0.010 0.000 1.162 674 T CB -0.290 68.580 68.868 0.003 0.000 0.947 674 T HN 0.824 nan 8.240 nan 0.000 0.536 675 G N 2.701 111.522 108.800 0.036 0.000 2.162 675 G HA2 -0.251 3.712 3.960 0.005 0.000 0.260 675 G HA3 -0.251 3.712 3.960 0.005 0.000 0.260 675 G C -0.053 174.872 174.900 0.043 0.000 0.976 675 G CA 0.314 45.431 45.100 0.028 0.000 0.655 675 G HN 0.848 nan 8.290 nan 0.000 0.533 676 E N 0.431 120.687 120.200 0.093 0.000 2.200 676 E HA 0.499 4.852 4.350 0.005 0.000 0.283 676 E C 0.094 176.734 176.600 0.067 0.000 1.015 676 E CA -0.719 55.749 56.400 0.114 0.000 0.819 676 E CB 1.164 30.982 29.700 0.196 0.000 1.081 676 E HN 0.091 nan 8.360 nan 0.000 0.397 677 V N 4.013 123.925 119.914 -0.004 0.000 2.432 677 V HA 0.306 4.429 4.120 0.005 0.000 0.271 677 V C 0.091 176.111 176.094 -0.122 0.000 1.046 677 V CA -0.037 62.221 62.300 -0.069 0.000 0.945 677 V CB 0.999 32.801 31.823 -0.035 0.000 0.992 677 V HN 0.636 nan 8.190 nan 0.000 0.471 678 S N 5.803 121.353 115.700 -0.251 0.000 2.550 678 S HA 0.600 5.073 4.470 0.005 0.000 0.270 678 S C -2.383 172.119 174.600 -0.164 0.000 1.145 678 S CA -1.062 56.982 58.200 -0.259 0.000 0.852 678 S CB 2.557 65.405 63.200 -0.587 0.000 1.119 678 S HN 0.503 nan 8.310 nan 0.000 0.465 679 P HA 0.210 nan 4.420 nan 0.000 0.245 679 P C 0.646 177.936 177.300 -0.017 0.000 1.212 679 P CA 0.324 63.444 63.100 0.033 0.000 0.774 679 P CB 0.001 31.761 31.700 0.101 0.000 0.999 680 L N -1.220 119.972 121.223 -0.053 0.000 2.731 680 L HA 0.251 4.594 4.340 0.005 0.000 0.240 680 L C 0.669 177.609 176.870 0.117 0.000 1.120 680 L CA -0.188 54.671 54.840 0.032 0.000 0.913 680 L CB -0.245 41.845 42.059 0.051 0.000 1.213 680 L HN 0.192 nan 8.230 nan 0.000 0.515 681 H N -2.557 116.527 119.070 0.024 0.000 2.932 681 H HA 0.367 4.926 4.556 0.004 0.000 0.307 681 H C -0.056 175.239 175.328 -0.055 0.000 1.391 681 H CA -1.236 54.814 56.048 0.004 0.000 1.130 681 H CB 0.761 30.521 29.762 -0.003 0.000 1.836 681 H HN -0.035 nan 8.280 nan 0.000 0.522 682 R N 0.355 120.906 120.500 0.086 0.000 2.472 682 R HA 0.409 4.752 4.340 0.005 0.000 0.279 682 R C 0.539 176.873 176.300 0.057 0.000 0.953 682 R CA -0.042 56.018 56.100 -0.066 0.000 1.088 682 R CB 0.202 30.339 30.300 -0.273 0.000 1.197 682 R HN 1.085 nan 8.270 nan 0.000 0.536 683 G N 1.369 110.372 108.800 0.339 0.000 2.225 683 G HA2 -0.355 3.608 3.960 0.005 0.000 0.267 683 G HA3 -0.355 3.608 3.960 0.005 0.000 0.267 683 G C 0.116 175.060 174.900 0.073 0.000 1.024 683 G CA 0.946 46.168 45.100 0.203 0.000 0.784 683 G HN 0.699 nan 8.290 nan 0.000 0.507 684 T N -3.994 110.593 114.554 0.055 0.000 2.858 684 T HA 0.618 4.971 4.350 0.005 0.000 0.285 684 T C 0.985 175.709 174.700 0.040 0.000 1.052 684 T CA -0.109 62.022 62.100 0.051 0.000 1.009 684 T CB 1.387 70.313 68.868 0.096 0.000 1.241 684 T HN -0.087 nan 8.240 nan 0.000 0.542 685 N N 0.499 119.226 118.700 0.044 0.000 2.412 685 N HA 0.059 4.802 4.740 0.005 0.000 0.184 685 N C -0.329 175.204 175.510 0.039 0.000 1.101 685 N CA 0.178 53.243 53.050 0.026 0.000 0.881 685 N CB -0.125 38.373 38.487 0.018 0.000 0.969 685 N HN 0.640 nan 8.380 nan 0.000 0.459 686 D N 2.877 123.326 120.400 0.080 0.000 2.414 686 D HA 0.091 4.734 4.640 0.005 0.000 0.242 686 D C -2.014 174.320 176.300 0.057 0.000 1.129 686 D CA -0.794 53.257 54.000 0.086 0.000 0.885 686 D CB 0.952 41.854 40.800 0.170 0.000 1.198 686 D HN 0.113 nan 8.370 nan 0.000 0.437 687 P HA 0.005 nan 4.420 nan 0.000 0.273 687 P C -0.225 177.060 177.300 -0.026 0.000 1.250 687 P CA -0.408 62.707 63.100 0.025 0.000 0.793 687 P CB 0.638 32.373 31.700 0.058 0.000 1.011 688 D N 0.113 120.457 120.400 -0.093 0.000 2.583 688 D HA -0.129 4.514 4.640 0.005 0.000 0.232 688 D C 0.468 176.579 176.300 -0.315 0.000 1.128 688 D CA 0.957 54.718 54.000 -0.398 0.000 0.859 688 D CB -0.195 40.377 40.800 -0.380 0.000 1.169 688 D HN 0.535 nan 8.370 nan 0.000 0.481 689 W N -0.165 121.082 121.300 -0.088 0.000 2.869 689 W HA -0.332 4.331 4.660 0.006 0.000 0.285 689 W C 1.587 177.931 176.519 -0.291 0.000 1.098 689 W CA 0.162 57.382 57.345 -0.208 0.000 0.571 689 W CB -2.066 27.226 29.460 -0.280 0.000 2.131 689 W HN 0.568 nan 8.180 nan 0.000 1.367 690 A N -0.420 122.441 122.820 0.068 0.000 1.902 690 A HA -0.081 4.242 4.320 0.005 0.000 0.217 690 A C 1.517 179.183 177.584 0.137 0.000 1.181 690 A CA 1.905 54.004 52.037 0.103 0.000 0.623 690 A CB -0.780 18.267 19.000 0.077 0.000 0.818 690 A HN 0.314 nan 8.150 nan 0.000 0.443 691 F N 0.575 120.558 119.950 0.053 0.000 2.163 691 F HA -0.093 4.437 4.527 0.005 0.000 0.297 691 F C 2.834 178.868 175.800 0.389 0.000 1.094 691 F CA 1.430 59.507 58.000 0.129 0.000 1.290 691 F CB -0.587 38.267 39.000 -0.243 0.000 1.017 691 F HN 0.126 nan 8.300 nan 0.000 0.483 692 S N -0.963 115.111 115.700 0.624 0.000 2.365 692 S HA -0.264 4.209 4.470 0.005 0.000 0.225 692 S C 1.772 176.696 174.600 0.540 0.000 1.039 692 S CA 1.759 60.386 58.200 0.712 0.000 1.033 692 S CB -0.766 62.793 63.200 0.599 0.000 0.887 692 S HN 0.534 nan 8.310 nan 0.000 0.447 693 H N -0.280 119.037 119.070 0.413 0.000 2.389 693 H HA -0.001 4.559 4.556 0.005 0.000 0.299 693 H C 2.123 177.577 175.328 0.209 0.000 1.081 693 H CA 1.091 57.313 56.048 0.289 0.000 1.345 693 H CB -0.046 29.861 29.762 0.242 0.000 1.393 693 H HN 0.158 nan 8.280 nan 0.000 0.520 694 V N 0.494 120.590 119.914 0.303 0.000 2.307 694 V HA -0.241 3.882 4.120 0.005 0.000 0.245 694 V C 1.892 178.049 176.094 0.105 0.000 1.045 694 V CA 1.644 64.036 62.300 0.154 0.000 1.024 694 V CB -0.544 31.308 31.823 0.049 0.000 0.651 694 V HN 0.294 nan 8.190 nan 0.000 0.449 695 F N -0.171 119.731 119.950 -0.080 0.000 2.216 695 F HA -0.131 4.399 4.527 0.005 0.000 0.300 695 F C 2.305 177.856 175.800 -0.414 0.000 1.085 695 F CA 1.253 58.990 58.000 -0.440 0.000 1.326 695 F CB -0.743 37.547 39.000 -1.184 0.000 1.027 695 F HN -0.077 nan 8.300 nan 0.000 0.497 696 V N 0.157 120.087 119.914 0.027 0.000 2.469 696 V HA -0.323 3.800 4.120 0.005 0.000 0.251 696 V C 2.188 178.412 176.094 0.217 0.000 1.064 696 V CA 1.726 64.170 62.300 0.241 0.000 1.066 696 V CB -0.601 31.453 31.823 0.384 0.000 0.667 696 V HN 0.319 nan 8.190 nan 0.000 0.461 697 K N -0.679 119.815 120.400 0.157 0.000 2.152 697 K HA -0.215 4.108 4.320 0.005 0.000 0.206 697 K C 2.033 178.695 176.600 0.103 0.000 1.048 697 K CA 1.762 58.116 56.287 0.111 0.000 0.933 697 K CB -0.371 32.165 32.500 0.061 0.000 0.721 697 K HN 0.512 nan 8.250 nan 0.000 0.447 698 F N 1.591 121.546 119.950 0.008 0.000 2.095 698 F HA -0.216 4.314 4.527 0.005 0.000 0.298 698 F C 2.239 178.160 175.800 0.202 0.000 1.104 698 F CA 1.539 59.580 58.000 0.069 0.000 1.232 698 F CB -0.183 38.848 39.000 0.053 0.000 0.987 698 F HN -0.099 nan 8.300 nan 0.000 0.475 699 M N 0.139 119.800 119.600 0.101 0.000 2.132 699 M HA -0.183 4.300 4.480 0.005 0.000 0.263 699 M C 2.060 178.448 176.300 0.147 0.000 1.065 699 M CA 1.801 57.147 55.300 0.076 0.000 1.122 699 M CB -0.273 32.365 32.600 0.062 0.000 1.365 699 M HN 0.203 nan 8.290 nan 0.000 0.411 700 E N -0.023 120.285 120.200 0.180 0.000 2.153 700 E HA -0.190 4.164 4.350 0.005 0.000 0.194 700 E C 1.874 178.449 176.600 -0.042 0.000 0.988 700 E CA 1.115 57.615 56.400 0.166 0.000 0.811 700 E CB -0.224 29.570 29.700 0.158 0.000 0.746 700 E HN 0.586 nan 8.360 nan 0.000 0.466 701 A N 0.593 123.265 122.820 -0.246 0.000 2.024 701 A HA -0.136 4.187 4.320 0.005 0.000 0.220 701 A C 1.301 178.437 177.584 -0.746 0.000 1.164 701 A CA 1.062 52.747 52.037 -0.587 0.000 0.643 701 A CB -0.381 18.068 19.000 -0.918 0.000 0.806 701 A HN 0.219 nan 8.150 nan 0.000 0.451 702 F N -1.368 118.492 119.950 -0.150 0.000 2.772 702 F HA 0.465 4.995 4.527 0.005 0.000 0.302 702 F C 1.507 177.320 175.800 0.022 0.000 1.136 702 F CA 0.485 58.422 58.000 -0.105 0.000 1.322 702 F CB 0.628 39.516 39.000 -0.188 0.000 0.967 702 F HN 0.296 nan 8.300 nan 0.000 0.513 703 G N -0.507 108.373 108.800 0.134 0.000 2.231 703 G HA2 -0.310 3.653 3.960 0.005 0.000 0.206 703 G HA3 -0.310 3.653 3.960 0.005 0.000 0.206 703 G C -0.046 174.961 174.900 0.177 0.000 0.996 703 G CA -0.621 44.559 45.100 0.134 0.000 0.645 703 G HN 0.311 nan 8.290 nan 0.000 0.498 704 Y N 2.985 123.351 120.300 0.110 0.000 2.425 704 Y HA 0.470 5.023 4.550 0.005 0.000 0.331 704 Y C 0.662 176.640 175.900 0.130 0.000 1.157 704 Y CA 0.907 59.096 58.100 0.148 0.000 1.372 704 Y CB 0.976 39.557 38.460 0.201 0.000 1.253 704 Y HN 0.496 nan 8.280 nan 0.000 0.536 705 T N 5.066 119.322 114.554 -0.498 0.000 2.952 705 T HA 0.599 4.952 4.350 0.005 0.000 0.305 705 T C -1.358 173.059 174.700 -0.473 0.000 1.064 705 T CA -0.702 61.176 62.100 -0.371 0.000 1.008 705 T CB 1.374 70.158 68.868 -0.140 0.000 1.078 705 T HN 0.624 nan 8.240 nan 0.000 0.459 706 F N 0.000 119.669 119.950 -0.468 0.000 2.286 706 F HA 0.000 4.530 4.527 0.005 0.000 0.279 706 F CA 0.000 57.816 58.000 -0.307 0.000 1.383 706 F CB 0.000 38.839 39.000 -0.269 0.000 1.145 706 F HN 0.000 nan 8.300 nan 0.000 0.574