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 1tue_1_F DATA FIRST_RESID 428 DATA SEQUENCE NMSQWIRFRC SKIDEGGDWR PIVQFLRYQQ IEFITFLGAL KSFLKGTPKK DATA SEQUENCE NCLVFCGPAN TGKSYFGMSF IHFIQGAVIS FVNSTSHFWL EPLTDTKVAM DATA SEQUENCE LDDATTTCWT YFDTYMRNAL DGNPXXXXXX XXXXXXXKCP PILLTTNIHP DATA SEQUENCE AKDNRWPYLE SRITVFEFPN AFPFDKNGNP VYEINDKNWK CFFERTWSRL DATA SEQUENCE D 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 428 N HA 0.000 nan 4.740 nan 0.000 0.220 428 N C 0.000 175.582 175.510 0.121 0.000 1.280 428 N CA 0.000 53.081 53.050 0.052 0.000 0.885 428 N CB 0.000 38.519 38.487 0.052 0.000 1.341 429 M N 0.539 120.201 119.600 0.103 0.000 2.108 429 M HA 0.015 4.495 4.480 -0.000 0.000 0.261 429 M C 1.159 177.614 176.300 0.259 0.000 1.066 429 M CA 2.020 57.424 55.300 0.173 0.000 1.107 429 M CB -0.910 31.751 32.600 0.102 0.000 1.356 429 M HN 0.620 nan 8.290 nan 0.000 0.406 430 S N 0.033 115.862 115.700 0.216 0.000 2.353 430 S HA -0.227 4.243 4.470 -0.000 0.000 0.222 430 S C 1.838 176.700 174.600 0.437 0.000 1.035 430 S CA 1.636 60.047 58.200 0.352 0.000 1.025 430 S CB -0.613 62.741 63.200 0.257 0.000 0.902 430 S HN 0.614 nan 8.310 nan 0.000 0.440 431 Q N -0.035 119.938 119.800 0.290 0.000 2.061 431 Q HA -0.161 4.179 4.340 -0.000 0.000 0.204 431 Q C 1.984 178.144 176.000 0.266 0.000 0.984 431 Q CA 1.533 57.476 55.803 0.233 0.000 0.846 431 Q CB -0.257 28.580 28.738 0.164 0.000 0.902 431 Q HN 0.726 nan 8.270 nan 0.000 0.421 432 W N 1.177 122.532 121.300 0.091 0.000 2.355 432 W HA -0.190 4.470 4.660 -0.000 0.000 0.309 432 W C 1.650 178.215 176.519 0.077 0.000 1.206 432 W CA 1.212 58.600 57.345 0.072 0.000 1.284 432 W CB -0.145 29.315 29.460 -0.000 0.000 1.145 432 W HN 0.121 nan 8.180 nan 0.000 0.502 433 I N 0.542 121.149 120.570 0.061 0.000 2.286 433 I HA -0.316 3.854 4.170 -0.000 0.000 0.248 433 I C 2.777 178.838 176.117 -0.093 0.000 1.115 433 I CA 1.275 62.520 61.300 -0.091 0.000 1.392 433 I CB -0.744 37.347 38.000 0.151 0.000 1.065 433 I HN -0.074 nan 8.210 nan 0.000 0.418 434 R N 0.312 120.827 120.500 0.025 0.000 2.083 434 R HA -0.234 4.106 4.340 -0.000 0.000 0.237 434 R C 2.396 178.627 176.300 -0.115 0.000 1.137 434 R CA 2.096 58.136 56.100 -0.101 0.000 0.951 434 R CB -0.393 29.896 30.300 -0.019 0.000 0.851 434 R HN 0.305 nan 8.270 nan 0.000 0.434 435 F N 1.402 121.197 119.950 -0.258 0.000 2.146 435 F HA -0.136 4.391 4.527 -0.000 0.000 0.298 435 F C 2.232 177.758 175.800 -0.457 0.000 1.096 435 F CA 1.248 59.056 58.000 -0.321 0.000 1.275 435 F CB -0.061 38.747 39.000 -0.319 0.000 1.008 435 F HN -0.158 nan 8.300 nan 0.000 0.480 436 R N 0.234 120.231 120.500 -0.838 0.000 2.091 436 R HA -0.183 4.157 4.340 -0.000 0.000 0.238 436 R C 2.373 178.276 176.300 -0.661 0.000 1.136 436 R CA 1.576 57.075 56.100 -1.002 0.000 0.959 436 R CB -1.845 27.726 30.300 -1.214 0.000 0.856 436 R HN 0.399 nan 8.270 nan 0.000 0.437 437 C N 0.382 119.441 119.300 -0.400 0.000 2.422 437 C HA -0.035 4.425 4.460 -0.000 0.000 0.279 437 C C 2.828 177.702 174.990 -0.193 0.000 1.305 437 C CA 0.835 59.763 59.018 -0.150 0.000 1.757 437 C CB -0.889 26.835 27.740 -0.027 0.000 1.962 437 C HN 0.471 nan 8.230 nan 0.000 0.499 438 S N 0.625 116.148 115.700 -0.295 0.000 2.383 438 S HA -0.173 4.297 4.470 -0.000 0.000 0.229 438 S C 1.533 175.973 174.600 -0.268 0.000 1.030 438 S CA 1.316 59.360 58.200 -0.260 0.000 1.002 438 S CB -0.224 62.808 63.200 -0.280 0.000 0.829 438 S HN 0.704 nan 8.310 nan 0.000 0.467 439 K N 0.388 120.552 120.400 -0.394 0.000 2.469 439 K HA 0.317 4.637 4.320 -0.000 0.000 0.201 439 K C -0.419 176.059 176.600 -0.202 0.000 1.028 439 K CA 0.147 56.241 56.287 -0.321 0.000 1.170 439 K CB 0.152 32.377 32.500 -0.458 0.000 0.874 439 K HN 0.338 nan 8.250 nan 0.000 0.507 440 I N 0.693 121.178 120.570 -0.142 0.000 2.509 440 I HA 0.144 4.314 4.170 -0.000 0.000 0.293 440 I C -0.438 175.680 176.117 0.001 0.000 1.020 440 I CA -1.037 60.242 61.300 -0.034 0.000 1.088 440 I CB 1.933 39.959 38.000 0.044 0.000 1.267 440 I HN -0.093 nan 8.210 nan 0.000 0.430 441 D N 4.491 124.906 120.400 0.024 0.000 2.362 441 D HA 0.189 4.829 4.640 -0.000 0.000 0.242 441 D C 0.008 176.339 176.300 0.050 0.000 1.132 441 D CA 0.098 54.114 54.000 0.027 0.000 0.907 441 D CB 0.839 41.655 40.800 0.028 0.000 1.195 441 D HN 0.423 nan 8.370 nan 0.000 0.429 442 E N -0.493 119.730 120.200 0.038 0.000 2.385 442 E HA 0.489 4.839 4.350 -0.000 0.000 0.254 442 E C 0.741 177.371 176.600 0.050 0.000 1.228 442 E CA -0.368 56.059 56.400 0.046 0.000 0.956 442 E CB 0.598 30.314 29.700 0.028 0.000 1.116 442 E HN 0.576 nan 8.360 nan 0.000 0.507 443 G N -0.311 108.520 108.800 0.051 0.000 2.131 443 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.223 443 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.223 443 G C 0.347 175.287 174.900 0.065 0.000 0.990 443 G CA -0.214 44.916 45.100 0.050 0.000 0.671 443 G HN 0.703 nan 8.290 nan 0.000 0.521 444 G N -1.036 107.814 108.800 0.084 0.000 2.525 444 G HA2 0.554 4.514 3.960 -0.000 0.000 0.287 444 G HA3 0.554 4.514 3.960 -0.000 0.000 0.287 444 G C -0.877 174.089 174.900 0.109 0.000 1.350 444 G CA 0.395 45.556 45.100 0.101 0.000 1.039 444 G HN 0.405 nan 8.290 nan 0.000 0.513 445 D N -1.431 119.046 120.400 0.129 0.000 2.890 445 D HA 0.110 4.750 4.640 -0.000 0.000 0.233 445 D C 0.831 177.263 176.300 0.219 0.000 1.306 445 D CA -0.849 53.250 54.000 0.165 0.000 0.929 445 D CB 0.856 41.724 40.800 0.113 0.000 1.512 445 D HN 0.396 nan 8.370 nan 0.000 0.568 446 W N 5.947 127.259 121.300 0.020 0.000 2.519 446 W HA 0.029 4.689 4.660 -0.000 0.000 0.266 446 W C 0.897 177.412 176.519 -0.006 0.000 1.253 446 W CA 0.264 57.634 57.345 0.042 0.000 1.274 446 W CB -0.580 28.922 29.460 0.070 0.000 1.114 446 W HN 0.369 nan 8.180 nan 0.000 0.596 447 R N 1.067 121.499 120.500 -0.113 0.000 2.083 447 R HA -0.152 4.188 4.340 -0.000 0.000 0.237 447 R C -0.096 176.022 176.300 -0.303 0.000 1.137 447 R CA 2.271 58.162 56.100 -0.348 0.000 0.951 447 R CB -2.028 28.213 30.300 -0.098 0.000 0.851 447 R HN 0.179 nan 8.270 nan 0.000 0.434 448 P HA -0.118 nan 4.420 nan 0.000 0.218 448 P C 1.252 178.391 177.300 -0.269 0.000 1.148 448 P CA 1.214 64.251 63.100 -0.104 0.000 0.822 448 P CB -0.083 31.635 31.700 0.029 0.000 0.784 449 I N -1.169 119.229 120.570 -0.288 0.000 2.113 449 I HA -0.209 3.961 4.170 -0.000 0.000 0.238 449 I C 2.206 178.103 176.117 -0.368 0.000 1.070 449 I CA 1.404 62.510 61.300 -0.323 0.000 1.332 449 I CB -0.905 36.774 38.000 -0.535 0.000 1.044 449 I HN -0.183 nan 8.210 nan 0.000 0.402 450 V N 0.386 120.018 119.914 -0.469 0.000 2.295 450 V HA -0.312 3.808 4.120 -0.000 0.000 0.246 450 V C 2.392 178.183 176.094 -0.506 0.000 1.049 450 V CA 1.881 63.857 62.300 -0.541 0.000 1.024 450 V CB -0.885 30.337 31.823 -1.002 0.000 0.648 450 V HN 0.469 nan 8.190 nan 0.000 0.447 451 Q N -1.164 118.315 119.800 -0.536 0.000 2.170 451 Q HA -0.190 4.150 4.340 -0.000 0.000 0.203 451 Q C 2.111 177.613 176.000 -0.829 0.000 0.976 451 Q CA 1.842 57.299 55.803 -0.576 0.000 0.858 451 Q CB -0.252 28.199 28.738 -0.478 0.000 0.907 451 Q HN 0.672 nan 8.270 nan 0.000 0.433 452 F N 0.928 120.223 119.950 -1.091 0.000 2.146 452 F HA -0.126 4.401 4.527 -0.000 0.000 0.298 452 F C 1.630 177.050 175.800 -0.634 0.000 1.096 452 F CA 1.021 58.451 58.000 -0.950 0.000 1.275 452 F CB -0.139 38.426 39.000 -0.725 0.000 1.008 452 F HN -0.043 nan 8.300 nan 0.000 0.480 453 L N 0.133 120.906 121.223 -0.750 0.000 2.012 453 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 453 L C 2.699 179.197 176.870 -0.619 0.000 1.073 453 L CA 1.726 56.076 54.840 -0.817 0.000 0.748 453 L CB -0.687 40.962 42.059 -0.685 0.000 0.891 453 L HN 0.039 nan 8.230 nan 0.000 0.431 454 R N -1.216 119.017 120.500 -0.444 0.000 2.092 454 R HA -0.201 4.139 4.340 -0.000 0.000 0.231 454 R C 2.307 178.425 176.300 -0.303 0.000 1.119 454 R CA 1.525 57.437 56.100 -0.313 0.000 0.970 454 R CB -0.606 29.554 30.300 -0.234 0.000 0.864 454 R HN 0.323 nan 8.270 nan 0.000 0.440 455 Y N 1.952 121.987 120.300 -0.443 0.000 2.256 455 Y HA -0.191 4.359 4.550 -0.000 0.000 0.288 455 Y C 1.785 177.443 175.900 -0.404 0.000 1.155 455 Y CA 1.470 59.360 58.100 -0.349 0.000 1.203 455 Y CB 0.104 38.390 38.460 -0.290 0.000 0.980 455 Y HN -0.046 nan 8.280 nan 0.000 0.530 456 Q N 0.338 119.758 119.800 -0.633 0.000 2.322 456 Q HA -0.002 4.338 4.340 -0.000 0.000 0.203 456 Q C -0.002 175.660 176.000 -0.563 0.000 0.923 456 Q CA 0.394 55.773 55.803 -0.707 0.000 0.949 456 Q CB 0.261 28.402 28.738 -0.996 0.000 1.039 456 Q HN 0.573 nan 8.270 nan 0.000 0.496 457 Q N -0.511 119.020 119.800 -0.449 0.000 2.493 457 Q HA -0.190 4.150 4.340 -0.000 0.000 0.278 457 Q C -0.592 175.247 176.000 -0.269 0.000 1.216 457 Q CA 0.718 56.337 55.803 -0.306 0.000 0.875 457 Q CB -2.137 26.448 28.738 -0.255 0.000 1.262 457 Q HN 0.437 nan 8.270 nan 0.000 0.468 458 I N 1.118 121.490 120.570 -0.330 0.000 2.404 458 I HA 0.185 4.355 4.170 -0.000 0.000 0.293 458 I C 0.802 176.835 176.117 -0.141 0.000 0.992 458 I CA -0.690 60.466 61.300 -0.239 0.000 1.149 458 I CB 1.495 39.224 38.000 -0.453 0.000 1.315 458 I HN -0.163 nan 8.210 nan 0.000 0.446 459 E N 4.960 125.156 120.200 -0.007 0.000 2.324 459 E HA -0.019 4.331 4.350 -0.000 0.000 0.271 459 E C 0.523 177.182 176.600 0.098 0.000 1.028 459 E CA 0.017 56.444 56.400 0.045 0.000 0.890 459 E CB 0.772 30.511 29.700 0.066 0.000 1.004 459 E HN 0.505 nan 8.360 nan 0.000 0.431 460 F N 4.684 124.617 119.950 -0.028 0.000 2.095 460 F HA -0.255 4.272 4.527 -0.000 0.000 0.298 460 F C 1.579 177.461 175.800 0.137 0.000 1.104 460 F CA 1.447 59.460 58.000 0.020 0.000 1.232 460 F CB 0.090 39.066 39.000 -0.039 0.000 0.987 460 F HN 0.410 nan 8.300 nan 0.000 0.475 461 I N 0.108 120.617 120.570 -0.101 0.000 2.252 461 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 461 I C 2.304 178.368 176.117 -0.088 0.000 1.102 461 I CA 1.617 62.803 61.300 -0.189 0.000 1.385 461 I CB -1.933 36.072 38.000 0.008 0.000 1.064 461 I HN 0.185 nan 8.210 nan 0.000 0.414 462 T N 1.462 116.040 114.554 0.039 0.000 2.684 462 T HA -0.233 4.117 4.350 -0.000 0.000 0.267 462 T C 1.785 176.616 174.700 0.219 0.000 1.036 462 T CA 1.594 63.778 62.100 0.139 0.000 1.148 462 T CB -0.584 68.411 68.868 0.211 0.000 0.863 462 T HN 0.257 nan 8.240 nan 0.000 0.436 463 F N 1.400 121.349 119.950 -0.001 0.000 2.102 463 F HA -0.026 4.501 4.527 -0.000 0.000 0.298 463 F C 1.990 177.726 175.800 -0.107 0.000 1.105 463 F CA 0.776 58.662 58.000 -0.190 0.000 1.239 463 F CB -0.495 38.268 39.000 -0.395 0.000 0.991 463 F HN 0.014 nan 8.300 nan 0.000 0.474 464 L N 0.569 121.701 121.223 -0.151 0.000 2.083 464 L HA -0.009 4.331 4.340 -0.000 0.000 0.209 464 L C 2.468 179.256 176.870 -0.137 0.000 1.083 464 L CA 2.082 56.808 54.840 -0.189 0.000 0.752 464 L CB -1.404 40.440 42.059 -0.359 0.000 0.899 464 L HN 0.238 nan 8.230 nan 0.000 0.433 465 G N -1.503 107.243 108.800 -0.090 0.000 2.408 465 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.217 465 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.217 465 G C 1.598 176.495 174.900 -0.005 0.000 1.150 465 G CA 0.624 45.708 45.100 -0.028 0.000 0.776 465 G HN 0.571 nan 8.290 nan 0.000 0.542 466 A N 0.341 123.160 122.820 -0.002 0.000 1.930 466 A HA 0.118 4.438 4.320 -0.000 0.000 0.217 466 A C 2.320 179.879 177.584 -0.042 0.000 1.175 466 A CA 1.521 53.583 52.037 0.040 0.000 0.627 466 A CB -0.365 18.776 19.000 0.235 0.000 0.815 466 A HN 0.399 nan 8.150 nan 0.000 0.443 467 L N -0.024 121.056 121.223 -0.239 0.000 2.056 467 L HA -0.084 4.256 4.340 -0.000 0.000 0.207 467 L C 2.304 179.233 176.870 0.098 0.000 1.078 467 L CA 2.492 57.240 54.840 -0.154 0.000 0.749 467 L CB -0.478 41.389 42.059 -0.320 0.000 0.901 467 L HN 0.466 nan 8.230 nan 0.000 0.433 468 K N -0.970 119.460 120.400 0.050 0.000 2.020 468 K HA -0.194 4.126 4.320 -0.000 0.000 0.212 468 K C 2.083 178.732 176.600 0.081 0.000 1.050 468 K CA 2.020 58.348 56.287 0.068 0.000 0.929 468 K CB -0.242 32.271 32.500 0.022 0.000 0.714 468 K HN 0.357 nan 8.250 nan 0.000 0.443 469 S N 0.306 116.055 115.700 0.082 0.000 2.368 469 S HA -0.131 4.339 4.470 -0.000 0.000 0.225 469 S C 1.521 176.199 174.600 0.129 0.000 1.030 469 S CA 1.257 59.509 58.200 0.088 0.000 0.999 469 S CB -0.443 62.808 63.200 0.085 0.000 0.844 469 S HN 0.413 nan 8.310 nan 0.000 0.459 470 F N 2.306 122.262 119.950 0.010 0.000 2.095 470 F HA -0.086 4.441 4.527 -0.000 0.000 0.298 470 F C 1.787 177.617 175.800 0.048 0.000 1.104 470 F CA 1.351 59.362 58.000 0.020 0.000 1.232 470 F CB -0.381 38.609 39.000 -0.017 0.000 0.987 470 F HN 0.097 nan 8.300 nan 0.000 0.475 471 L N -0.110 121.175 121.223 0.104 0.000 2.093 471 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 471 L C 1.347 178.205 176.870 -0.020 0.000 1.085 471 L CA 0.812 55.677 54.840 0.042 0.000 0.755 471 L CB -0.675 41.523 42.059 0.231 0.000 0.904 471 L HN -0.043 nan 8.230 nan 0.000 0.435 472 K N -0.059 120.342 120.400 0.001 0.000 2.187 472 K HA 0.094 4.414 4.320 -0.000 0.000 0.247 472 K C 0.881 177.447 176.600 -0.057 0.000 1.019 472 K CA 0.290 56.565 56.287 -0.020 0.000 0.893 472 K CB 0.233 32.731 32.500 -0.002 0.000 1.025 472 K HN 0.057 nan 8.250 nan 0.000 0.500 473 G N 1.021 109.789 108.800 -0.053 0.000 3.518 473 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.273 473 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.273 473 G C 0.149 175.030 174.900 -0.032 0.000 1.199 473 G CA -0.338 44.722 45.100 -0.066 0.000 0.899 473 G HN 0.649 nan 8.290 nan 0.000 0.533 474 T N 0.333 114.881 114.554 -0.010 0.000 2.871 474 T HA 0.231 4.581 4.350 -0.000 0.000 0.296 474 T C -2.409 172.304 174.700 0.020 0.000 0.998 474 T CA -1.366 60.740 62.100 0.010 0.000 1.162 474 T CB 0.994 69.877 68.868 0.024 0.000 0.947 474 T HN -0.063 nan 8.240 nan 0.000 0.536 475 P HA 0.016 nan 4.420 nan 0.000 0.259 475 P C 0.418 177.742 177.300 0.041 0.000 1.163 475 P CA 0.355 63.470 63.100 0.025 0.000 0.760 475 P CB 0.087 31.798 31.700 0.018 0.000 0.762 476 K N 1.048 121.481 120.400 0.054 0.000 3.529 476 K HA -0.210 4.110 4.320 -0.000 0.000 0.313 476 K C 0.484 177.133 176.600 0.081 0.000 1.316 476 K CA 1.179 57.507 56.287 0.069 0.000 0.988 476 K CB -1.043 31.491 32.500 0.057 0.000 1.252 476 K HN 0.509 nan 8.250 nan 0.000 0.438 477 K N 0.133 120.586 120.400 0.088 0.000 2.536 477 K HA 0.090 4.410 4.320 -0.000 0.000 0.203 477 K C 0.226 176.931 176.600 0.176 0.000 1.063 477 K CA 0.476 56.832 56.287 0.115 0.000 1.063 477 K CB 0.502 33.056 32.500 0.090 0.000 0.843 477 K HN 0.486 nan 8.250 nan 0.000 0.521 478 N N -0.494 118.301 118.700 0.158 0.000 2.273 478 N HA 0.037 4.777 4.740 -0.000 0.000 0.231 478 N C -0.305 175.386 175.510 0.301 0.000 1.134 478 N CA -0.453 52.685 53.050 0.147 0.000 0.856 478 N CB 0.512 38.995 38.487 -0.007 0.000 1.068 478 N HN -0.047 nan 8.380 nan 0.000 0.510 479 C N 1.509 121.019 119.300 0.351 0.000 2.455 479 C HA 0.479 4.939 4.460 -0.000 0.000 0.321 479 C C -0.581 174.539 174.990 0.216 0.000 1.102 479 C CA -0.968 58.247 59.018 0.328 0.000 1.413 479 C CB -0.746 27.144 27.740 0.251 0.000 1.952 479 C HN 0.426 nan 8.230 nan 0.000 0.428 480 L N 5.685 126.956 121.223 0.079 0.000 2.334 480 L HA 0.710 5.050 4.340 -0.000 0.000 0.277 480 L C -0.363 176.443 176.870 -0.107 0.000 1.075 480 L CA -0.371 54.391 54.840 -0.131 0.000 0.804 480 L CB 1.776 43.460 42.059 -0.626 0.000 1.174 480 L HN 0.374 nan 8.230 nan 0.000 0.438 481 V N 3.210 123.160 119.914 0.060 0.000 2.531 481 V HA 0.404 4.524 4.120 -0.000 0.000 0.301 481 V C -0.738 175.601 176.094 0.408 0.000 1.034 481 V CA -0.557 61.810 62.300 0.113 0.000 0.865 481 V CB 1.768 33.651 31.823 0.101 0.000 0.995 481 V HN 0.322 nan 8.190 nan 0.000 0.424 482 F N 3.268 123.334 119.950 0.194 0.000 2.388 482 F HA 0.532 5.059 4.527 -0.000 0.000 0.358 482 F C 0.292 176.170 175.800 0.129 0.000 1.122 482 F CA -1.281 56.851 58.000 0.220 0.000 1.056 482 F CB 1.262 40.245 39.000 -0.028 0.000 1.155 482 F HN 0.481 nan 8.300 nan 0.000 0.461 483 C N 2.895 122.437 119.300 0.403 0.000 2.379 483 C HA 0.966 5.426 4.460 -0.000 0.000 0.323 483 C C 0.108 175.262 174.990 0.274 0.000 1.262 483 C CA 0.275 59.434 59.018 0.235 0.000 1.581 483 C CB 0.194 27.959 27.740 0.042 0.000 2.221 483 C HN 1.096 nan 8.230 nan 0.000 0.497 484 G N 5.696 114.619 108.800 0.206 0.000 2.336 484 G HA2 0.345 4.304 3.960 -0.000 0.000 0.300 484 G HA3 0.345 4.304 3.960 -0.000 0.000 0.300 484 G C -3.525 171.471 174.900 0.159 0.000 1.375 484 G CA -0.758 44.462 45.100 0.199 0.000 0.885 484 G HN 0.485 nan 8.290 nan 0.000 0.599 485 P HA 0.328 nan 4.420 nan 0.000 0.268 485 P C 1.034 178.413 177.300 0.131 0.000 1.208 485 P CA 0.783 63.961 63.100 0.130 0.000 0.777 485 P CB 0.829 32.605 31.700 0.127 0.000 0.875 486 A N 3.095 125.981 122.820 0.111 0.000 1.972 486 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 486 A C 1.641 179.298 177.584 0.122 0.000 1.169 486 A CA 1.768 53.866 52.037 0.102 0.000 0.635 486 A CB -1.362 17.685 19.000 0.078 0.000 0.810 486 A HN 0.712 nan 8.150 nan 0.000 0.446 487 N N 0.758 119.541 118.700 0.139 0.000 2.609 487 N HA -0.116 4.624 4.740 -0.000 0.000 0.190 487 N C 1.151 176.816 175.510 0.259 0.000 1.157 487 N CA 1.812 54.969 53.050 0.177 0.000 0.918 487 N CB -1.357 37.231 38.487 0.169 0.000 0.978 487 N HN 0.501 nan 8.380 nan 0.000 0.448 488 T N -4.529 110.185 114.554 0.267 0.000 3.023 488 T HA 0.215 4.565 4.350 -0.000 0.000 0.266 488 T C 1.545 176.574 174.700 0.549 0.000 1.093 488 T CA 0.669 63.003 62.100 0.390 0.000 1.129 488 T CB -0.669 68.404 68.868 0.343 0.000 0.899 488 T HN 0.394 nan 8.240 nan 0.000 0.491 489 G N 2.462 111.456 108.800 0.323 0.000 2.143 489 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.248 489 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.248 489 G C 0.740 175.839 174.900 0.332 0.000 0.991 489 G CA 0.719 45.950 45.100 0.217 0.000 0.689 489 G HN 0.821 nan 8.290 nan 0.000 0.522 490 K N -0.229 120.264 120.400 0.156 0.000 2.103 490 K HA 0.012 4.332 4.320 -0.000 0.000 0.207 490 K C 2.297 178.979 176.600 0.136 0.000 1.048 490 K CA 2.029 58.207 56.287 -0.182 0.000 0.930 490 K CB -0.374 31.749 32.500 -0.628 0.000 0.716 490 K HN 0.255 nan 8.250 nan 0.000 0.444 491 S N 0.249 116.036 115.700 0.146 0.000 2.414 491 S HA -0.102 4.368 4.470 -0.000 0.000 0.227 491 S C 1.656 176.363 174.600 0.178 0.000 1.022 491 S CA 0.680 58.976 58.200 0.159 0.000 0.958 491 S CB -0.449 62.815 63.200 0.106 0.000 0.797 491 S HN 0.466 nan 8.310 nan 0.000 0.493 492 Y N 1.861 122.191 120.300 0.050 0.000 2.145 492 Y HA -0.196 4.354 4.550 -0.000 0.000 0.286 492 Y C 1.969 177.953 175.900 0.141 0.000 1.145 492 Y CA 1.393 59.496 58.100 0.005 0.000 1.148 492 Y CB -0.719 37.610 38.460 -0.218 0.000 0.981 492 Y HN 0.219 nan 8.280 nan 0.000 0.507 493 F N 0.940 120.828 119.950 -0.104 0.000 2.043 493 F HA -0.105 4.422 4.527 -0.000 0.000 0.297 493 F C 2.459 178.394 175.800 0.226 0.000 1.121 493 F CA 2.214 60.210 58.000 -0.006 0.000 1.199 493 F CB -1.061 38.078 39.000 0.231 0.000 0.968 493 F HN 0.109 nan 8.300 nan 0.000 0.478 494 G N -0.178 108.797 108.800 0.291 0.000 2.440 494 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.218 494 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.218 494 G C 1.581 176.567 174.900 0.144 0.000 1.154 494 G CA 1.026 46.282 45.100 0.260 0.000 0.767 494 G HN 0.386 nan 8.290 nan 0.000 0.552 495 M N 2.075 121.735 119.600 0.100 0.000 2.213 495 M HA -0.042 4.438 4.480 -0.000 0.000 0.263 495 M C 2.775 179.121 176.300 0.078 0.000 1.062 495 M CA 1.706 57.055 55.300 0.081 0.000 1.105 495 M CB -0.269 32.370 32.600 0.066 0.000 1.385 495 M HN 0.349 nan 8.290 nan 0.000 0.417 496 S N -0.749 114.963 115.700 0.020 0.000 2.402 496 S HA -0.166 4.304 4.470 -0.000 0.000 0.229 496 S C 1.944 176.665 174.600 0.201 0.000 1.021 496 S CA 1.096 59.364 58.200 0.114 0.000 0.974 496 S CB -1.208 62.018 63.200 0.042 0.000 0.800 496 S HN 0.560 nan 8.310 nan 0.000 0.484 497 F N 2.416 122.297 119.950 -0.115 0.000 2.163 497 F HA 0.126 4.653 4.527 -0.000 0.000 0.297 497 F C 1.988 177.717 175.800 -0.118 0.000 1.094 497 F CA 0.853 58.557 58.000 -0.492 0.000 1.290 497 F CB -0.251 38.372 39.000 -0.629 0.000 1.017 497 F HN 0.086 nan 8.300 nan 0.000 0.483 498 I N 0.361 120.917 120.570 -0.024 0.000 2.208 498 I HA -0.309 3.861 4.170 -0.000 0.000 0.245 498 I C 2.427 178.505 176.117 -0.066 0.000 1.097 498 I CA 1.909 63.179 61.300 -0.049 0.000 1.363 498 I CB -1.729 36.320 38.000 0.081 0.000 1.051 498 I HN 0.289 nan 8.210 nan 0.000 0.413 499 H N 0.738 119.776 119.070 -0.053 0.000 2.319 499 H HA -0.272 4.284 4.556 -0.000 0.000 0.299 499 H C 2.169 177.465 175.328 -0.053 0.000 1.092 499 H CA 2.258 58.294 56.048 -0.020 0.000 1.302 499 H CB -0.461 29.323 29.762 0.038 0.000 1.373 499 H HN 0.211 nan 8.280 nan 0.000 0.497 500 F N 0.440 120.299 119.950 -0.152 0.000 2.065 500 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 500 F C 2.265 177.845 175.800 -0.366 0.000 1.112 500 F CA 1.921 59.782 58.000 -0.232 0.000 1.212 500 F CB -0.563 38.287 39.000 -0.251 0.000 0.975 500 F HN 0.272 nan 8.300 nan 0.000 0.476 501 I N 0.475 120.693 120.570 -0.586 0.000 3.564 501 I HA -0.060 4.110 4.170 -0.000 0.000 0.294 501 I C 0.833 176.899 176.117 -0.083 0.000 1.289 501 I CA 0.632 61.629 61.300 -0.504 0.000 1.325 501 I CB -0.466 37.247 38.000 -0.479 0.000 1.039 501 I HN 0.455 nan 8.210 nan 0.000 0.474 502 Q N 0.853 120.546 119.800 -0.179 0.000 2.460 502 Q HA -0.152 4.188 4.340 -0.000 0.000 0.311 502 Q C 0.153 176.172 176.000 0.030 0.000 1.396 502 Q CA 0.229 56.006 55.803 -0.044 0.000 0.838 502 Q CB -1.360 27.425 28.738 0.079 0.000 1.140 502 Q HN 0.658 nan 8.270 nan 0.000 0.415 503 G N -0.230 108.554 108.800 -0.028 0.000 2.543 503 G HA2 0.759 4.719 3.960 -0.000 0.000 0.290 503 G HA3 0.759 4.719 3.960 -0.000 0.000 0.290 503 G C -0.630 174.269 174.900 -0.002 0.000 1.310 503 G CA -0.032 45.057 45.100 -0.019 0.000 1.025 503 G HN 0.557 nan 8.290 nan 0.000 0.502 504 A N -1.143 121.679 122.820 0.003 0.000 2.350 504 A HA 0.665 4.985 4.320 -0.000 0.000 0.324 504 A C -0.582 177.026 177.584 0.039 0.000 1.118 504 A CA -0.472 51.574 52.037 0.015 0.000 0.783 504 A CB 1.782 20.779 19.000 -0.005 0.000 1.236 504 A HN 0.792 nan 8.150 nan 0.000 0.457 505 V N 3.288 123.230 119.914 0.047 0.000 2.465 505 V HA 0.341 4.461 4.120 -0.000 0.000 0.279 505 V C 0.015 176.148 176.094 0.066 0.000 1.045 505 V CA -0.069 62.266 62.300 0.059 0.000 0.938 505 V CB 1.015 32.872 31.823 0.056 0.000 0.986 505 V HN 0.700 nan 8.190 nan 0.000 0.467 506 I N 3.036 123.662 120.570 0.093 0.000 2.460 506 I HA 0.387 4.557 4.170 -0.000 0.000 0.298 506 I C 0.243 176.449 176.117 0.148 0.000 0.989 506 I CA -0.164 61.219 61.300 0.139 0.000 1.173 506 I CB 1.977 40.096 38.000 0.198 0.000 1.338 506 I HN 0.570 nan 8.210 nan 0.000 0.456 507 S N 5.598 121.383 115.700 0.141 0.000 2.438 507 S HA 0.381 4.851 4.470 -0.000 0.000 0.316 507 S C -0.531 174.037 174.600 -0.054 0.000 1.084 507 S CA -0.560 57.669 58.200 0.048 0.000 1.107 507 S CB 0.259 63.457 63.200 -0.004 0.000 0.981 507 S HN 0.340 nan 8.310 nan 0.000 0.466 508 F N 5.689 125.424 119.950 -0.358 0.000 2.518 508 F HA 0.506 5.033 4.527 -0.000 0.000 0.359 508 F C -0.160 175.077 175.800 -0.939 0.000 1.118 508 F CA 0.154 57.614 58.000 -0.901 0.000 1.287 508 F CB 0.680 39.291 39.000 -0.647 0.000 1.132 508 F HN 0.297 nan 8.300 nan 0.000 0.587 509 V N 6.579 125.044 119.914 -2.415 0.000 2.668 509 V HA 0.245 4.365 4.120 -0.000 0.000 0.304 509 V C -0.805 174.069 176.094 -2.033 0.000 1.071 509 V CA -0.982 60.240 62.300 -1.797 0.000 0.894 509 V CB 1.665 32.939 31.823 -0.915 0.000 1.008 509 V HN 0.788 nan 8.190 nan 0.000 0.425 510 N N 4.144 121.986 118.700 -1.429 0.000 2.670 510 N HA 0.111 4.851 4.740 -0.000 0.000 0.296 510 N C -0.523 174.777 175.510 -0.349 0.000 1.216 510 N CA 0.747 53.345 53.050 -0.754 0.000 1.123 510 N CB 0.022 38.363 38.487 -0.244 0.000 1.459 510 N HN 0.641 nan 8.380 nan 0.000 0.509 511 S N 0.659 116.151 115.700 -0.346 0.000 2.594 511 S HA 0.184 4.654 4.470 -0.000 0.000 0.296 511 S C 1.122 175.739 174.600 0.028 0.000 1.124 511 S CA -0.691 57.481 58.200 -0.048 0.000 1.011 511 S CB 1.107 64.392 63.200 0.141 0.000 1.016 511 S HN 0.463 nan 8.310 nan 0.000 0.485 512 T N 3.119 117.633 114.554 -0.067 0.000 2.996 512 T HA -0.001 4.349 4.350 -0.000 0.000 0.271 512 T C 0.780 175.330 174.700 -0.250 0.000 1.126 512 T CA 1.442 63.352 62.100 -0.317 0.000 1.103 512 T CB -0.397 68.413 68.868 -0.097 0.000 0.870 512 T HN 0.603 nan 8.240 nan 0.000 0.528 513 S N 0.295 115.969 115.700 -0.044 0.000 2.661 513 S HA 0.315 4.785 4.470 -0.000 0.000 0.265 513 S C 0.142 174.663 174.600 -0.133 0.000 1.225 513 S CA -0.745 57.488 58.200 0.056 0.000 0.986 513 S CB 0.388 63.755 63.200 0.279 0.000 1.008 513 S HN 0.500 nan 8.310 nan 0.000 0.565 514 H N 0.123 119.248 119.070 0.091 0.000 2.651 514 H HA 0.181 4.737 4.556 -0.000 0.000 0.241 514 H C 0.403 175.592 175.328 -0.232 0.000 1.225 514 H CA -0.204 55.718 56.048 -0.210 0.000 0.942 514 H CB -0.189 29.454 29.762 -0.199 0.000 1.996 514 H HN 0.700 nan 8.280 nan 0.000 0.600 515 F N -0.367 119.555 119.950 -0.047 0.000 2.259 515 F HA -0.061 4.466 4.527 -0.000 0.000 0.298 515 F C 2.157 177.961 175.800 0.006 0.000 1.088 515 F CA 0.118 58.115 58.000 -0.006 0.000 1.358 515 F CB -0.527 38.497 39.000 0.041 0.000 1.040 515 F HN 0.102 nan 8.300 nan 0.000 0.505 516 W N 1.414 122.063 121.300 -1.085 0.000 2.595 516 W HA 0.115 4.775 4.660 -0.000 0.000 0.257 516 W C 0.694 177.023 176.519 -0.318 0.000 1.267 516 W CA 0.229 57.111 57.345 -0.772 0.000 1.300 516 W CB -1.261 27.633 29.460 -0.943 0.000 1.120 516 W HN 0.158 nan 8.180 nan 0.000 0.618 517 L N 1.239 121.967 121.223 -0.826 0.000 2.629 517 L HA 0.071 4.411 4.340 -0.000 0.000 0.230 517 L C 2.574 179.261 176.870 -0.304 0.000 1.151 517 L CA 0.268 54.719 54.840 -0.647 0.000 0.924 517 L CB -0.424 41.139 42.059 -0.826 0.000 1.137 517 L HN -0.083 nan 8.230 nan 0.000 0.457 518 E N 1.373 121.454 120.200 -0.198 0.000 2.072 518 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 518 E C -0.621 175.928 176.600 -0.086 0.000 0.985 518 E CA 1.000 57.337 56.400 -0.105 0.000 0.801 518 E CB -0.646 29.032 29.700 -0.038 0.000 0.750 518 E HN 0.310 nan 8.360 nan 0.000 0.452 519 P HA -0.139 nan 4.420 nan 0.000 0.223 519 P C 1.298 178.554 177.300 -0.072 0.000 1.140 519 P CA 0.847 63.915 63.100 -0.054 0.000 0.783 519 P CB -0.181 31.503 31.700 -0.026 0.000 0.759 520 L N -1.090 120.074 121.223 -0.098 0.000 2.201 520 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 520 L C 2.469 179.273 176.870 -0.109 0.000 1.105 520 L CA 1.923 56.701 54.840 -0.104 0.000 0.775 520 L CB -1.485 40.497 42.059 -0.127 0.000 0.913 520 L HN 0.163 nan 8.230 nan 0.000 0.440 521 T N -2.154 112.337 114.554 -0.104 0.000 2.635 521 T HA -0.237 4.113 4.350 -0.000 0.000 0.267 521 T C 1.296 175.927 174.700 -0.115 0.000 1.040 521 T CA 1.654 63.693 62.100 -0.102 0.000 1.156 521 T CB -0.464 68.353 68.868 -0.085 0.000 0.863 521 T HN 0.495 nan 8.240 nan 0.000 0.430 522 D N 0.308 120.640 120.400 -0.114 0.000 2.369 522 D HA 0.118 4.758 4.640 -0.000 0.000 0.211 522 D C 0.868 177.058 176.300 -0.183 0.000 1.077 522 D CA -0.049 53.868 54.000 -0.137 0.000 0.842 522 D CB -0.214 40.521 40.800 -0.108 0.000 0.947 522 D HN 0.404 nan 8.370 nan 0.000 0.509 523 T N -0.085 114.368 114.554 -0.169 0.000 2.918 523 T HA 0.159 4.509 4.350 -0.000 0.000 0.283 523 T C 0.995 175.539 174.700 -0.260 0.000 1.001 523 T CA -0.474 61.508 62.100 -0.196 0.000 1.041 523 T CB 1.869 70.667 68.868 -0.117 0.000 1.028 523 T HN -0.277 nan 8.240 nan 0.000 0.511 524 K N 1.525 121.725 120.400 -0.332 0.000 2.099 524 K HA 0.222 4.542 4.320 -0.000 0.000 0.203 524 K C 0.117 176.603 176.600 -0.189 0.000 1.047 524 K CA 0.793 56.858 56.287 -0.370 0.000 0.963 524 K CB 0.292 32.407 32.500 -0.642 0.000 0.759 524 K HN 0.437 nan 8.250 nan 0.000 0.451 525 V N 0.740 120.598 119.914 -0.095 0.000 2.760 525 V HA 0.484 4.604 4.120 -0.000 0.000 0.309 525 V C -0.807 175.318 176.094 0.051 0.000 1.077 525 V CA -1.169 61.142 62.300 0.017 0.000 0.910 525 V CB 1.726 33.670 31.823 0.201 0.000 1.008 525 V HN 0.212 nan 8.190 nan 0.000 0.424 526 A N 4.958 127.828 122.820 0.083 0.000 2.320 526 A HA 0.980 5.300 4.320 -0.000 0.000 0.334 526 A C -0.626 177.042 177.584 0.139 0.000 1.147 526 A CA -0.636 51.455 52.037 0.089 0.000 0.820 526 A CB 1.588 20.627 19.000 0.065 0.000 1.218 526 A HN 0.936 nan 8.150 nan 0.000 0.482 527 M N 2.325 121.989 119.600 0.106 0.000 2.327 527 M HA 0.588 5.068 4.480 -0.000 0.000 0.298 527 M C -2.113 174.229 176.300 0.070 0.000 1.065 527 M CA -0.548 54.802 55.300 0.083 0.000 0.916 527 M CB 1.484 34.129 32.600 0.075 0.000 1.630 527 M HN 0.685 nan 8.290 nan 0.000 0.442 528 L N 4.648 125.895 121.223 0.041 0.000 2.298 528 L HA 0.481 4.821 4.340 -0.000 0.000 0.284 528 L C -1.183 175.654 176.870 -0.054 0.000 1.013 528 L CA -0.429 54.419 54.840 0.014 0.000 0.824 528 L CB 1.067 43.134 42.059 0.013 0.000 1.221 528 L HN 0.658 nan 8.230 nan 0.000 0.418 529 D N 4.212 124.594 120.400 -0.031 0.000 2.249 529 D HA 0.139 4.779 4.640 -0.000 0.000 0.246 529 D C -0.214 176.046 176.300 -0.067 0.000 1.114 529 D CA 0.473 54.455 54.000 -0.030 0.000 0.854 529 D CB 0.924 41.729 40.800 0.008 0.000 1.132 529 D HN 0.515 nan 8.370 nan 0.000 0.461 530 D N 2.269 122.626 120.400 -0.072 0.000 2.760 530 D HA -0.174 4.466 4.640 -0.000 0.000 0.244 530 D C -0.925 175.256 176.300 -0.199 0.000 1.123 530 D CA 0.607 54.557 54.000 -0.083 0.000 0.719 530 D CB -0.946 39.831 40.800 -0.038 0.000 1.045 530 D HN 0.491 nan 8.370 nan 0.000 0.426 531 A N 1.282 123.891 122.820 -0.352 0.000 2.524 531 A HA 0.463 4.783 4.320 -0.000 0.000 0.250 531 A C 1.241 178.456 177.584 -0.614 0.000 1.078 531 A CA 0.723 52.329 52.037 -0.718 0.000 0.761 531 A CB 0.337 18.529 19.000 -1.345 0.000 1.012 531 A HN 0.458 nan 8.150 nan 0.000 0.500 532 T N -0.420 113.801 114.554 -0.555 0.000 2.849 532 T HA 0.417 4.767 4.350 -0.000 0.000 0.276 532 T C 1.494 175.997 174.700 -0.329 0.000 0.971 532 T CA 0.178 62.104 62.100 -0.290 0.000 0.949 532 T CB 0.553 69.339 68.868 -0.136 0.000 1.093 532 T HN 0.957 nan 8.240 nan 0.000 0.545 533 T N -2.033 112.536 114.554 0.026 0.000 2.833 533 T HA -0.116 4.234 4.350 -0.000 0.000 0.269 533 T C 1.935 176.737 174.700 0.170 0.000 1.054 533 T CA 1.616 63.870 62.100 0.256 0.000 1.135 533 T CB -1.437 67.716 68.868 0.475 0.000 0.869 533 T HN 0.642 nan 8.240 nan 0.000 0.466 534 T N 0.996 115.603 114.554 0.088 0.000 2.788 534 T HA -0.128 4.222 4.350 -0.000 0.000 0.268 534 T C 2.257 176.942 174.700 -0.025 0.000 1.044 534 T CA 1.273 63.460 62.100 0.145 0.000 1.139 534 T CB -0.967 68.029 68.868 0.212 0.000 0.867 534 T HN 0.645 nan 8.240 nan 0.000 0.454 535 C N -0.083 118.876 119.300 -0.568 0.000 2.446 535 C HA -0.015 4.445 4.460 -0.000 0.000 0.277 535 C C 2.387 177.093 174.990 -0.472 0.000 1.275 535 C CA 0.129 58.476 59.018 -1.120 0.000 1.727 535 C CB -1.571 25.224 27.740 -1.574 0.000 2.010 535 C HN 0.768 nan 8.230 nan 0.000 0.486 536 W N 0.521 121.525 121.300 -0.494 0.000 2.381 536 W HA -0.056 4.604 4.660 -0.000 0.000 0.301 536 W C 2.724 178.885 176.519 -0.597 0.000 1.205 536 W CA 1.213 58.075 57.345 -0.806 0.000 1.285 536 W CB -0.753 27.668 29.460 -1.732 0.000 1.133 536 W HN 0.138 nan 8.180 nan 0.000 0.521 537 T N -0.287 114.280 114.554 0.022 0.000 2.759 537 T HA -0.314 4.036 4.350 -0.000 0.000 0.269 537 T C 1.269 176.211 174.700 0.403 0.000 1.042 537 T CA 1.651 64.011 62.100 0.434 0.000 1.140 537 T CB -0.654 68.546 68.868 0.553 0.000 0.864 537 T HN 0.216 nan 8.240 nan 0.000 0.455 538 Y N 0.621 121.109 120.300 0.315 0.000 2.133 538 Y HA -0.069 4.481 4.550 -0.000 0.000 0.287 538 Y C 1.916 178.097 175.900 0.468 0.000 1.134 538 Y CA 1.137 59.511 58.100 0.458 0.000 1.133 538 Y CB -0.515 38.258 38.460 0.522 0.000 0.987 538 Y HN 0.192 nan 8.280 nan 0.000 0.502 539 F N 0.409 120.565 119.950 0.345 0.000 2.161 539 F HA -0.229 4.298 4.527 -0.000 0.000 0.300 539 F C 2.280 178.179 175.800 0.165 0.000 1.089 539 F CA 1.728 59.888 58.000 0.266 0.000 1.282 539 F CB -0.416 38.758 39.000 0.290 0.000 1.010 539 F HN 0.133 nan 8.300 nan 0.000 0.485 540 D N -0.628 119.991 120.400 0.365 0.000 2.182 540 D HA -0.137 4.503 4.640 -0.000 0.000 0.201 540 D C 1.976 178.358 176.300 0.136 0.000 0.986 540 D CA 1.724 55.925 54.000 0.334 0.000 0.847 540 D CB -0.037 41.063 40.800 0.501 0.000 0.942 540 D HN 0.143 nan 8.370 nan 0.000 0.467 541 T N -1.557 112.993 114.554 -0.007 0.000 2.815 541 T HA -0.022 4.328 4.350 -0.000 0.000 0.244 541 T C 1.489 175.929 174.700 -0.434 0.000 1.040 541 T CA 0.909 62.808 62.100 -0.335 0.000 1.176 541 T CB -0.486 68.040 68.868 -0.571 0.000 0.880 541 T HN 0.180 nan 8.240 nan 0.000 0.414 542 Y N 0.178 120.317 120.300 -0.269 0.000 2.389 542 Y HA 0.311 4.861 4.550 -0.000 0.000 0.292 542 Y C 2.155 177.957 175.900 -0.163 0.000 1.117 542 Y CA 0.204 58.147 58.100 -0.261 0.000 1.195 542 Y CB -0.022 38.144 38.460 -0.491 0.000 1.076 542 Y HN 0.024 nan 8.280 nan 0.000 0.548 543 M N 0.797 120.361 119.600 -0.060 0.000 2.639 543 M HA 0.037 4.517 4.480 -0.000 0.000 0.220 543 M C 1.097 177.389 176.300 -0.013 0.000 1.155 543 M CA 0.680 55.906 55.300 -0.123 0.000 1.003 543 M CB -0.692 31.580 32.600 -0.547 0.000 1.725 543 M HN 0.343 nan 8.290 nan 0.000 0.489 544 R N 0.304 120.809 120.500 0.008 0.000 2.096 544 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 544 R C 1.444 177.753 176.300 0.015 0.000 1.127 544 R CA 1.256 57.376 56.100 0.033 0.000 0.968 544 R CB -0.366 29.931 30.300 -0.006 0.000 0.861 544 R HN 0.298 nan 8.270 nan 0.000 0.440 545 N N -0.346 118.341 118.700 -0.021 0.000 2.383 545 N HA 0.066 4.806 4.740 -0.000 0.000 0.192 545 N C 0.573 176.054 175.510 -0.048 0.000 1.141 545 N CA 0.356 53.385 53.050 -0.035 0.000 0.851 545 N CB 0.544 38.999 38.487 -0.054 0.000 0.976 545 N HN 0.256 nan 8.380 nan 0.000 0.465 546 A N -0.816 121.981 122.820 -0.038 0.000 2.013 546 A HA 0.246 4.566 4.320 -0.000 0.000 0.204 546 A C 1.622 179.219 177.584 0.021 0.000 1.262 546 A CA 0.091 52.105 52.037 -0.039 0.000 0.800 546 A CB -0.030 18.923 19.000 -0.079 0.000 0.909 546 A HN 0.247 nan 8.150 nan 0.000 0.472 547 L N -0.308 120.957 121.223 0.070 0.000 2.492 547 L HA 0.003 4.343 4.340 -0.000 0.000 0.223 547 L C 1.791 178.705 176.870 0.072 0.000 1.132 547 L CA 0.821 55.727 54.840 0.110 0.000 0.850 547 L CB -0.295 41.870 42.059 0.176 0.000 0.966 547 L HN 0.239 nan 8.230 nan 0.000 0.454 548 D N 0.762 121.188 120.400 0.044 0.000 2.183 548 D HA -0.047 4.593 4.640 -0.000 0.000 0.203 548 D C 1.686 177.994 176.300 0.014 0.000 0.969 548 D CA 1.447 55.464 54.000 0.029 0.000 0.842 548 D CB 0.287 41.096 40.800 0.015 0.000 0.957 548 D HN 0.299 nan 8.370 nan 0.000 0.484 549 G N -0.127 108.673 108.800 0.000 0.000 2.154 549 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.186 549 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.186 549 G C 0.240 175.124 174.900 -0.028 0.000 1.000 549 G CA -0.112 44.980 45.100 -0.015 0.000 0.664 549 G HN 0.250 nan 8.290 nan 0.000 0.513 550 N N 0.843 119.524 118.700 -0.031 0.000 2.448 550 N HA 0.598 5.338 4.740 -0.000 0.000 0.274 550 N C -2.144 173.331 175.510 -0.058 0.000 1.239 550 N CA -1.105 51.920 53.050 -0.040 0.000 0.982 550 N CB 0.509 38.974 38.487 -0.037 0.000 1.199 550 N HN 0.073 nan 8.380 nan 0.000 0.576 566 C N 4.447 123.695 119.300 -0.087 0.000 2.576 566 C HA 0.454 4.914 4.460 -0.000 0.000 0.401 566 C C -1.960 172.978 174.990 -0.087 0.000 1.314 566 C CA -1.337 57.629 59.018 -0.086 0.000 1.855 566 C CB -0.437 27.262 27.740 -0.068 0.000 2.537 566 C HN 0.488 nan 8.230 nan 0.000 0.578 567 P HA 0.225 nan 4.420 nan 0.000 0.271 567 P C -2.619 174.601 177.300 -0.132 0.000 1.233 567 P CA -0.827 62.198 63.100 -0.125 0.000 0.789 567 P CB -0.228 31.400 31.700 -0.119 0.000 0.951 568 P HA 0.093 nan 4.420 nan 0.000 0.263 568 P C -0.529 176.723 177.300 -0.081 0.000 1.195 568 P CA 0.907 63.732 63.100 -0.457 0.000 0.762 568 P CB 0.002 30.981 31.700 -1.203 0.000 0.799 569 I N 4.083 124.772 120.570 0.197 0.000 2.362 569 I HA 0.267 4.437 4.170 -0.000 0.000 0.289 569 I C 0.022 176.377 176.117 0.397 0.000 0.994 569 I CA -1.035 60.441 61.300 0.294 0.000 1.158 569 I CB 1.460 39.610 38.000 0.249 0.000 1.315 569 I HN 0.160 nan 8.210 nan 0.000 0.451 570 L N 8.345 129.729 121.223 0.267 0.000 2.275 570 L HA 0.572 4.912 4.340 -0.000 0.000 0.288 570 L C -1.108 175.721 176.870 -0.069 0.000 1.046 570 L CA 0.059 54.876 54.840 -0.038 0.000 0.805 570 L CB 0.902 42.857 42.059 -0.172 0.000 1.193 570 L HN 0.419 nan 8.230 nan 0.000 0.426 571 L N 4.248 125.402 121.223 -0.116 0.000 2.330 571 L HA 0.693 5.033 4.340 -0.000 0.000 0.271 571 L C 0.177 176.996 176.870 -0.084 0.000 1.013 571 L CA -0.214 54.565 54.840 -0.101 0.000 0.816 571 L CB 2.183 44.172 42.059 -0.117 0.000 1.287 571 L HN 0.538 nan 8.230 nan 0.000 0.435 572 T N 0.334 114.856 114.554 -0.054 0.000 2.863 572 T HA 0.717 5.067 4.350 -0.000 0.000 0.285 572 T C -0.805 173.914 174.700 0.032 0.000 1.009 572 T CA -0.380 61.740 62.100 0.032 0.000 0.989 572 T CB 1.652 70.542 68.868 0.038 0.000 1.004 572 T HN 0.700 nan 8.240 nan 0.000 0.455 573 T N 1.395 116.019 114.554 0.117 0.000 2.786 573 T HA 0.370 4.720 4.350 -0.000 0.000 0.316 573 T C -0.596 174.202 174.700 0.164 0.000 1.503 573 T CA -0.676 61.508 62.100 0.140 0.000 1.019 573 T CB 0.918 69.979 68.868 0.322 0.000 1.415 573 T HN 0.593 nan 8.240 nan 0.000 0.496 574 N N 1.889 120.686 118.700 0.161 0.000 2.187 574 N HA 0.189 4.929 4.740 -0.000 0.000 0.212 574 N C -0.193 175.442 175.510 0.208 0.000 1.152 574 N CA -0.163 52.988 53.050 0.169 0.000 0.872 574 N CB 0.258 38.826 38.487 0.135 0.000 1.025 574 N HN 0.447 nan 8.380 nan 0.000 0.514 575 I N 1.773 122.512 120.570 0.283 0.000 2.337 575 I HA 0.151 4.321 4.170 -0.000 0.000 0.285 575 I C -0.032 176.267 176.117 0.303 0.000 1.041 575 I CA -0.791 60.716 61.300 0.345 0.000 1.199 575 I CB -0.276 38.007 38.000 0.470 0.000 1.370 575 I HN 0.183 nan 8.210 nan 0.000 0.470 576 H N 8.922 128.074 119.070 0.136 0.000 3.091 576 H HA 0.086 4.642 4.556 -0.000 0.000 0.289 576 H C -1.404 173.881 175.328 -0.072 0.000 0.995 576 H CA -0.847 55.212 56.048 0.017 0.000 1.461 576 H CB 1.049 30.829 29.762 0.031 0.000 1.510 576 H HN 0.354 nan 8.280 nan 0.000 0.546 577 P HA 0.121 nan 4.420 nan 0.000 0.257 577 P C -0.566 176.751 177.300 0.028 0.000 1.281 577 P CA 0.311 63.165 63.100 -0.410 0.000 0.826 577 P CB 0.562 31.236 31.700 -1.710 0.000 1.237 578 A N -0.056 122.899 122.820 0.225 0.000 3.308 578 A HA 0.408 4.728 4.320 -0.000 0.000 0.275 578 A C 1.040 178.549 177.584 -0.126 0.000 0.950 578 A CA -0.331 51.750 52.037 0.074 0.000 0.987 578 A CB 0.004 19.052 19.000 0.080 0.000 1.146 578 A HN 0.035 nan 8.150 nan 0.000 0.488 579 K N -0.448 119.879 120.400 -0.120 0.000 2.485 579 K HA 0.114 4.434 4.320 -0.000 0.000 0.200 579 K C -0.218 176.296 176.600 -0.144 0.000 1.344 579 K CA 0.474 56.630 56.287 -0.219 0.000 0.948 579 K CB 0.607 32.982 32.500 -0.208 0.000 1.454 579 K HN 0.307 nan 8.250 nan 0.000 0.502 580 D N 0.977 121.298 120.400 -0.130 0.000 2.431 580 D HA 0.087 4.727 4.640 -0.000 0.000 0.213 580 D C -0.368 175.831 176.300 -0.170 0.000 1.130 580 D CA -0.039 53.870 54.000 -0.151 0.000 0.834 580 D CB 0.604 41.297 40.800 -0.179 0.000 0.985 580 D HN 0.203 nan 8.370 nan 0.000 0.504 581 N N 1.181 119.791 118.700 -0.150 0.000 2.714 581 N HA -0.226 4.514 4.740 -0.000 0.000 0.250 581 N C 1.049 176.429 175.510 -0.216 0.000 1.117 581 N CA 0.339 53.300 53.050 -0.149 0.000 0.719 581 N CB -0.660 37.751 38.487 -0.127 0.000 1.081 581 N HN 0.360 nan 8.380 nan 0.000 0.557 582 R N -0.719 119.565 120.500 -0.360 0.000 2.153 582 R HA -0.008 4.332 4.340 -0.000 0.000 0.218 582 R C 0.046 175.939 176.300 -0.679 0.000 1.072 582 R CA 0.907 56.611 56.100 -0.660 0.000 0.990 582 R CB 0.183 29.775 30.300 -1.180 0.000 0.889 582 R HN 0.219 nan 8.270 nan 0.000 0.452 583 W N 0.322 121.616 121.300 -0.010 0.000 2.104 583 W HA 0.322 4.982 4.660 -0.000 0.000 0.291 583 W C -2.477 174.018 176.519 -0.040 0.000 0.936 583 W CA -2.094 55.269 57.345 0.029 0.000 1.856 583 W CB 1.075 30.572 29.460 0.061 0.000 2.036 583 W HN -0.026 nan 8.180 nan 0.000 0.393 584 P HA -0.163 nan 4.420 nan 0.000 0.220 584 P C 1.074 178.247 177.300 -0.211 0.000 1.148 584 P CA 1.548 64.518 63.100 -0.216 0.000 0.803 584 P CB 0.165 31.589 31.700 -0.461 0.000 0.782 585 Y N -1.291 119.083 120.300 0.123 0.000 2.583 585 Y HA 0.044 4.594 4.550 -0.000 0.000 0.293 585 Y C 2.106 178.078 175.900 0.120 0.000 1.157 585 Y CA 0.473 58.636 58.100 0.105 0.000 1.315 585 Y CB -0.888 37.631 38.460 0.098 0.000 1.021 585 Y HN -0.081 nan 8.280 nan 0.000 0.536 586 L N -0.716 120.650 121.223 0.237 0.000 2.221 586 L HA -0.038 4.302 4.340 -0.000 0.000 0.202 586 L C 1.926 178.853 176.870 0.095 0.000 1.074 586 L CA 0.727 55.674 54.840 0.178 0.000 0.795 586 L CB -0.314 41.827 42.059 0.136 0.000 0.960 586 L HN 0.180 nan 8.230 nan 0.000 0.458 587 E N 0.550 120.786 120.200 0.060 0.000 2.160 587 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 587 E C 2.118 178.733 176.600 0.025 0.000 0.991 587 E CA 1.623 58.036 56.400 0.022 0.000 0.810 587 E CB -0.106 29.596 29.700 0.003 0.000 0.742 587 E HN 0.495 nan 8.360 nan 0.000 0.466 588 S N 0.410 116.134 115.700 0.041 0.000 2.496 588 S HA 0.035 4.505 4.470 -0.000 0.000 0.224 588 S C 1.655 176.290 174.600 0.057 0.000 0.996 588 S CA 0.178 58.402 58.200 0.041 0.000 0.927 588 S CB 0.106 63.333 63.200 0.044 0.000 0.774 588 S HN 0.141 nan 8.310 nan 0.000 0.524 589 R N 0.866 121.413 120.500 0.079 0.000 2.472 589 R HA 0.476 4.816 4.340 -0.000 0.000 0.279 589 R C 0.132 176.496 176.300 0.107 0.000 0.953 589 R CA -0.035 56.125 56.100 0.099 0.000 1.088 589 R CB 0.278 30.656 30.300 0.129 0.000 1.197 589 R HN 0.589 nan 8.270 nan 0.000 0.536 590 I N -3.068 117.546 120.570 0.073 0.000 2.892 590 I HA 0.567 4.737 4.170 -0.000 0.000 0.306 590 I C -0.935 175.197 176.117 0.025 0.000 1.078 590 I CA -0.894 60.442 61.300 0.059 0.000 1.032 590 I CB 2.688 40.695 38.000 0.011 0.000 1.229 590 I HN -0.272 nan 8.210 nan 0.000 0.435 591 T N 3.894 118.465 114.554 0.029 0.000 2.815 591 T HA 0.513 4.863 4.350 -0.000 0.000 0.289 591 T C -0.406 174.269 174.700 -0.042 0.000 1.000 591 T CA -0.430 61.649 62.100 -0.034 0.000 0.958 591 T CB 1.458 70.335 68.868 0.013 0.000 0.944 591 T HN 0.420 nan 8.240 nan 0.000 0.442 592 V N 4.248 124.074 119.914 -0.147 0.000 2.427 592 V HA 0.562 4.682 4.120 -0.000 0.000 0.286 592 V C -0.692 175.274 176.094 -0.213 0.000 1.034 592 V CA -0.817 61.421 62.300 -0.102 0.000 0.893 592 V CB 0.760 32.439 31.823 -0.241 0.000 0.982 592 V HN 0.762 nan 8.190 nan 0.000 0.452 593 F N 2.022 122.106 119.950 0.223 0.000 2.458 593 F HA 0.478 5.005 4.527 -0.000 0.000 0.336 593 F C 0.636 176.548 175.800 0.187 0.000 1.114 593 F CA -0.552 57.554 58.000 0.177 0.000 0.987 593 F CB 1.541 40.676 39.000 0.225 0.000 1.130 593 F HN 0.460 nan 8.300 nan 0.000 0.458 594 E N 3.153 123.454 120.200 0.169 0.000 2.249 594 E HA 0.318 4.668 4.350 -0.000 0.000 0.280 594 E C -1.333 175.253 176.600 -0.022 0.000 1.016 594 E CA -0.460 56.032 56.400 0.154 0.000 0.830 594 E CB 1.259 31.018 29.700 0.099 0.000 1.081 594 E HN 0.414 nan 8.360 nan 0.000 0.395 595 F N 4.203 124.150 119.950 -0.006 0.000 2.359 595 F HA 0.229 4.756 4.527 -0.000 0.000 0.369 595 F C -1.486 174.295 175.800 -0.032 0.000 1.084 595 F CA -1.695 56.261 58.000 -0.073 0.000 1.096 595 F CB 1.455 40.431 39.000 -0.040 0.000 1.335 595 F HN 0.392 nan 8.300 nan 0.000 0.457 596 P HA 0.002 nan 4.420 nan 0.000 0.230 596 P C -0.309 176.999 177.300 0.014 0.000 1.168 596 P CA 0.715 63.820 63.100 0.008 0.000 0.793 596 P CB 0.524 32.181 31.700 -0.071 0.000 0.851 597 N N 0.215 118.903 118.700 -0.021 0.000 2.405 597 N HA 0.401 5.141 4.740 -0.000 0.000 0.299 597 N C -0.283 175.369 175.510 0.236 0.000 1.075 597 N CA -0.584 52.466 53.050 -0.001 0.000 0.884 597 N CB 1.393 39.663 38.487 -0.361 0.000 1.194 597 N HN -0.045 nan 8.380 nan 0.000 0.491 598 A N 1.420 124.399 122.820 0.264 0.000 2.511 598 A HA 0.128 4.448 4.320 -0.000 0.000 0.242 598 A C 0.020 177.859 177.584 0.424 0.000 1.069 598 A CA -0.241 51.994 52.037 0.329 0.000 0.763 598 A CB -0.428 18.730 19.000 0.262 0.000 1.001 598 A HN 0.614 nan 8.150 nan 0.000 0.498 599 F N 4.941 125.039 119.950 0.247 0.000 2.593 599 F HA 0.212 4.739 4.527 -0.000 0.000 0.393 599 F C -1.562 174.122 175.800 -0.192 0.000 1.037 599 F CA -0.975 57.071 58.000 0.077 0.000 1.195 599 F CB 0.501 39.477 39.000 -0.040 0.000 1.034 599 F HN 0.368 nan 8.300 nan 0.000 0.552 600 P HA 0.295 nan 4.420 nan 0.000 0.288 600 P C -1.391 175.396 177.300 -0.855 0.000 1.267 600 P CA -0.146 62.583 63.100 -0.619 0.000 0.815 600 P CB 0.952 32.189 31.700 -0.771 0.000 0.989 601 F N 1.030 120.864 119.950 -0.193 0.000 2.546 601 F HA 0.304 4.831 4.527 -0.000 0.000 0.320 601 F C 0.964 176.676 175.800 -0.148 0.000 1.076 601 F CA -0.441 57.468 58.000 -0.153 0.000 0.928 601 F CB 1.242 40.209 39.000 -0.055 0.000 1.189 601 F HN 0.268 nan 8.300 nan 0.000 0.465 602 D N 0.530 120.950 120.400 0.034 0.000 2.433 602 D HA 0.127 4.767 4.640 -0.000 0.000 0.255 602 D C 0.876 177.189 176.300 0.020 0.000 1.226 602 D CA -0.615 53.374 54.000 -0.018 0.000 1.015 602 D CB 0.465 41.228 40.800 -0.061 0.000 1.091 602 D HN 0.663 nan 8.370 nan 0.000 0.527 603 K N -0.664 119.733 120.400 -0.004 0.000 2.281 603 K HA -0.144 4.176 4.320 -0.000 0.000 0.203 603 K C 0.439 177.036 176.600 -0.005 0.000 1.046 603 K CA 0.998 57.283 56.287 -0.003 0.000 0.938 603 K CB -0.408 32.086 32.500 -0.010 0.000 0.737 603 K HN 0.173 nan 8.250 nan 0.000 0.458 604 N N 0.610 119.308 118.700 -0.002 0.000 2.314 604 N HA 0.062 4.802 4.740 -0.000 0.000 0.200 604 N C 0.570 176.078 175.510 -0.004 0.000 1.135 604 N CA 0.801 53.847 53.050 -0.006 0.000 0.835 604 N CB 0.990 39.474 38.487 -0.006 0.000 0.989 604 N HN 0.548 nan 8.380 nan 0.000 0.478 605 G N 0.780 109.583 108.800 0.005 0.000 2.155 605 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.257 605 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.257 605 G C -0.056 174.890 174.900 0.077 0.000 0.983 605 G CA -0.123 44.959 45.100 -0.030 0.000 0.676 605 G HN 0.310 nan 8.290 nan 0.000 0.528 606 N N 1.434 120.215 118.700 0.134 0.000 2.473 606 N HA 0.411 5.151 4.740 -0.000 0.000 0.291 606 N C -2.495 173.137 175.510 0.203 0.000 1.083 606 N CA -1.346 51.803 53.050 0.166 0.000 0.951 606 N CB 1.720 40.239 38.487 0.053 0.000 1.164 606 N HN 0.085 nan 8.380 nan 0.000 0.480 607 P HA -0.031 nan 4.420 nan 0.000 0.264 607 P C 0.991 178.088 177.300 -0.337 0.000 1.193 607 P CA -0.052 62.934 63.100 -0.190 0.000 0.763 607 P CB 0.920 32.598 31.700 -0.036 0.000 0.810 608 V N 3.057 122.592 119.914 -0.632 0.000 2.427 608 V HA -0.159 3.961 4.120 -0.000 0.000 0.248 608 V C 0.526 176.082 176.094 -0.897 0.000 1.051 608 V CA 1.785 63.601 62.300 -0.806 0.000 1.048 608 V CB -1.078 30.092 31.823 -1.088 0.000 0.666 608 V HN 0.468 nan 8.190 nan 0.000 0.456 609 Y N -0.690 119.342 120.300 -0.447 0.000 2.409 609 Y HA 0.664 5.214 4.550 -0.000 0.000 0.343 609 Y C -0.107 175.701 175.900 -0.153 0.000 0.973 609 Y CA -1.471 56.446 58.100 -0.305 0.000 1.064 609 Y CB 1.206 39.460 38.460 -0.343 0.000 1.207 609 Y HN 0.079 nan 8.280 nan 0.000 0.452 610 E N 3.037 123.308 120.200 0.120 0.000 2.187 610 E HA 0.582 4.932 4.350 -0.000 0.000 0.268 610 E C -1.428 175.270 176.600 0.163 0.000 0.896 610 E CA -0.752 55.775 56.400 0.212 0.000 0.766 610 E CB 2.022 31.809 29.700 0.146 0.000 1.142 610 E HN 0.446 nan 8.360 nan 0.000 0.408 611 I N 3.550 124.246 120.570 0.210 0.000 2.355 611 I HA 0.261 4.431 4.170 -0.000 0.000 0.288 611 I C -0.089 176.041 176.117 0.023 0.000 0.999 611 I CA -0.357 60.931 61.300 -0.019 0.000 1.163 611 I CB 0.706 38.648 38.000 -0.096 0.000 1.316 611 I HN 0.356 nan 8.210 nan 0.000 0.454 612 N N 3.592 122.325 118.700 0.054 0.000 2.653 612 N HA 0.285 5.025 4.740 -0.000 0.000 0.294 612 N C 0.283 175.984 175.510 0.317 0.000 1.305 612 N CA -0.639 52.510 53.050 0.165 0.000 0.827 612 N CB 1.194 39.764 38.487 0.137 0.000 1.415 612 N HN 0.384 nan 8.380 nan 0.000 0.546 613 D N 0.658 121.275 120.400 0.362 0.000 2.117 613 D HA -0.116 4.524 4.640 -0.000 0.000 0.198 613 D C 1.653 178.201 176.300 0.415 0.000 0.982 613 D CA 1.497 55.788 54.000 0.486 0.000 0.828 613 D CB 0.178 41.217 40.800 0.398 0.000 0.967 613 D HN 0.571 nan 8.370 nan 0.000 0.464 614 K N 0.069 120.629 120.400 0.267 0.000 2.155 614 K HA -0.027 4.293 4.320 -0.000 0.000 0.203 614 K C 1.571 178.294 176.600 0.204 0.000 1.052 614 K CA 0.857 57.274 56.287 0.216 0.000 0.948 614 K CB -0.108 32.480 32.500 0.147 0.000 0.728 614 K HN -0.063 nan 8.250 nan 0.000 0.448 615 N N 0.876 119.669 118.700 0.155 0.000 2.120 615 N HA -0.129 4.611 4.740 -0.000 0.000 0.188 615 N C 1.406 176.977 175.510 0.101 0.000 1.024 615 N CA 1.361 54.461 53.050 0.083 0.000 0.852 615 N CB -0.430 38.031 38.487 -0.044 0.000 1.003 615 N HN 0.376 nan 8.380 nan 0.000 0.424 616 W N 1.865 123.217 121.300 0.087 0.000 2.388 616 W HA -0.075 4.585 4.660 -0.000 0.000 0.294 616 W C 2.444 178.962 176.519 -0.001 0.000 1.212 616 W CA 0.698 57.990 57.345 -0.088 0.000 1.271 616 W CB -0.055 29.095 29.460 -0.517 0.000 1.126 616 W HN 0.094 nan 8.180 nan 0.000 0.535 617 K N -0.065 120.557 120.400 0.369 0.000 2.032 617 K HA -0.232 4.088 4.320 -0.000 0.000 0.209 617 K C 1.836 178.667 176.600 0.385 0.000 1.048 617 K CA 2.139 58.700 56.287 0.455 0.000 0.927 617 K CB -0.779 31.945 32.500 0.374 0.000 0.712 617 K HN 0.105 nan 8.250 nan 0.000 0.441 618 C N 0.389 119.874 119.300 0.308 0.000 2.425 618 C HA -0.089 4.371 4.460 -0.000 0.000 0.277 618 C C 2.372 177.535 174.990 0.289 0.000 1.280 618 C CA 0.510 59.672 59.018 0.240 0.000 1.744 618 C CB -1.157 26.714 27.740 0.218 0.000 1.989 618 C HN 0.581 nan 8.230 nan 0.000 0.491 619 F N 0.617 120.742 119.950 0.291 0.000 2.102 619 F HA -0.109 4.418 4.527 -0.000 0.000 0.298 619 F C 1.943 177.890 175.800 0.245 0.000 1.105 619 F CA 1.777 59.983 58.000 0.344 0.000 1.239 619 F CB -0.457 38.699 39.000 0.259 0.000 0.991 619 F HN 0.169 nan 8.300 nan 0.000 0.474 620 F N 0.745 121.032 119.950 0.562 0.000 2.325 620 F HA -0.080 4.447 4.527 -0.000 0.000 0.299 620 F C 2.289 178.324 175.800 0.392 0.000 1.090 620 F CA 1.291 59.608 58.000 0.530 0.000 1.392 620 F CB -0.609 38.772 39.000 0.636 0.000 1.053 620 F HN 0.036 nan 8.300 nan 0.000 0.521 621 E N -0.191 120.223 120.200 0.358 0.000 2.106 621 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 621 E C 2.257 178.884 176.600 0.045 0.000 0.984 621 E CA 0.734 57.226 56.400 0.154 0.000 0.806 621 E CB -0.074 29.663 29.700 0.062 0.000 0.750 621 E HN 0.361 nan 8.360 nan 0.000 0.458 622 R N 0.011 120.436 120.500 -0.124 0.000 2.119 622 R HA -0.030 4.310 4.340 -0.000 0.000 0.222 622 R C 1.927 178.078 176.300 -0.249 0.000 1.088 622 R CA 1.582 57.451 56.100 -0.386 0.000 0.984 622 R CB 0.077 29.753 30.300 -1.040 0.000 0.884 622 R HN 0.198 nan 8.270 nan 0.000 0.447 623 T N -3.376 111.105 114.554 -0.122 0.000 3.129 623 T HA 0.004 4.354 4.350 -0.000 0.000 0.267 623 T C 1.194 175.972 174.700 0.129 0.000 1.018 623 T CA -0.667 61.413 62.100 -0.034 0.000 0.903 623 T CB -0.107 68.661 68.868 -0.168 0.000 1.067 623 T HN 0.316 nan 8.240 nan 0.000 0.549 624 W N 3.078 124.413 121.300 0.058 0.000 2.301 624 W HA -0.301 4.359 4.660 -0.000 0.000 0.325 624 W C 2.252 178.836 176.519 0.107 0.000 1.250 624 W CA 2.434 59.863 57.345 0.140 0.000 1.261 624 W CB -0.609 28.928 29.460 0.128 0.000 1.157 624 W HN 0.536 nan 8.180 nan 0.000 0.473 625 S N 0.684 116.480 115.700 0.160 0.000 2.383 625 S HA -0.175 4.295 4.470 -0.000 0.000 0.227 625 S C 1.751 176.341 174.600 -0.017 0.000 1.026 625 S CA 1.240 59.470 58.200 0.051 0.000 0.981 625 S CB -0.748 62.519 63.200 0.112 0.000 0.818 625 S HN 0.351 nan 8.310 nan 0.000 0.472 626 R N 0.555 121.059 120.500 0.006 0.000 2.237 626 R HA 0.240 4.580 4.340 -0.000 0.000 0.219 626 R C 1.803 178.084 176.300 -0.031 0.000 1.080 626 R CA 0.925 57.024 56.100 -0.002 0.000 0.995 626 R CB -0.386 29.927 30.300 0.022 0.000 0.875 626 R HN 0.452 nan 8.270 nan 0.000 0.462 627 L N -0.301 120.879 121.223 -0.073 0.000 2.463 627 L HA 0.102 4.442 4.340 -0.000 0.000 0.219 627 L C 0.061 176.838 176.870 -0.156 0.000 1.088 627 L CA 0.251 55.040 54.840 -0.086 0.000 0.849 627 L CB -0.017 42.020 42.059 -0.038 0.000 1.012 627 L HN 0.245 nan 8.230 nan 0.000 0.468 628 D N 0.000 120.257 120.400 -0.239 0.000 6.856 628 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 628 D CA 0.000 53.874 54.000 -0.211 0.000 0.868 628 D CB 0.000 40.609 40.800 -0.318 0.000 0.688 628 D HN 0.000 nan 8.370 nan 0.000 0.683