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_H DATA FIRST_RESID 428 DATA SEQUENCE NMSQWIRFRC SKIDEGGDWR PIVQFLRYQQ IEFITFLGAL KSFLKGTPKK DATA SEQUENCE NCLVFCGPAN TGKSYFGMSF IHFIQGAVIS FVNSTSHFWL EPLTDTKVAM DATA SEQUENCE LDDATTTCWT YFDTYMRNAL DGNPISIXXX 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 0.000 175.560 175.510 0.084 0.000 1.280 428 N CA 0.000 53.066 53.050 0.027 0.000 0.885 428 N CB 0.000 38.501 38.487 0.023 0.000 1.341 429 M N 1.018 120.656 119.600 0.063 0.000 2.080 429 M HA -0.074 4.406 4.480 0.000 0.000 0.260 429 M C 1.855 178.263 176.300 0.180 0.000 1.068 429 M CA 2.810 58.178 55.300 0.113 0.000 1.109 429 M CB -1.029 31.606 32.600 0.058 0.000 1.342 429 M HN 0.724 nan 8.290 nan 0.000 0.405 430 S N -0.787 114.992 115.700 0.133 0.000 2.368 430 S HA -0.215 4.255 4.470 0.000 0.000 0.225 430 S C 1.902 176.727 174.600 0.376 0.000 1.030 430 S CA 1.427 59.746 58.200 0.199 0.000 0.999 430 S CB -0.834 62.426 63.200 0.101 0.000 0.844 430 S HN 0.703 nan 8.310 nan 0.000 0.459 431 Q N -0.294 119.666 119.800 0.267 0.000 2.084 431 Q HA -0.082 4.259 4.340 0.000 0.000 0.202 431 Q C 1.964 178.116 176.000 0.253 0.000 0.978 431 Q CA 1.403 57.348 55.803 0.236 0.000 0.844 431 Q CB -0.307 28.529 28.738 0.162 0.000 0.898 431 Q HN 0.825 nan 8.270 nan 0.000 0.426 432 W N 1.303 122.643 121.300 0.067 0.000 2.355 432 W HA -0.197 4.463 4.660 0.000 0.000 0.309 432 W C 1.578 178.138 176.519 0.067 0.000 1.206 432 W CA 1.173 58.541 57.345 0.039 0.000 1.284 432 W CB -0.129 29.308 29.460 -0.040 0.000 1.145 432 W HN 0.110 nan 8.180 nan 0.000 0.502 433 I N 0.508 121.116 120.570 0.063 0.000 2.226 433 I HA -0.311 3.859 4.170 0.000 0.000 0.245 433 I C 2.667 178.773 176.117 -0.018 0.000 1.100 433 I CA 1.378 62.639 61.300 -0.065 0.000 1.374 433 I CB -0.680 37.409 38.000 0.148 0.000 1.057 433 I HN -0.090 nan 8.210 nan 0.000 0.413 434 R N 0.518 121.102 120.500 0.141 0.000 2.083 434 R HA -0.231 4.109 4.340 0.000 0.000 0.237 434 R C 2.305 178.561 176.300 -0.073 0.000 1.137 434 R CA 1.858 57.962 56.100 0.006 0.000 0.951 434 R CB -0.469 29.863 30.300 0.053 0.000 0.851 434 R HN 0.256 nan 8.270 nan 0.000 0.434 435 F N 1.207 121.013 119.950 -0.241 0.000 2.095 435 F HA -0.227 4.301 4.527 0.000 0.000 0.298 435 F C 2.096 177.612 175.800 -0.474 0.000 1.104 435 F CA 1.526 59.322 58.000 -0.341 0.000 1.232 435 F CB -0.044 38.720 39.000 -0.393 0.000 0.987 435 F HN -0.089 nan 8.300 nan 0.000 0.475 436 R N 0.141 120.212 120.500 -0.715 0.000 2.073 436 R HA -0.175 4.165 4.340 0.000 0.000 0.234 436 R C 2.401 178.389 176.300 -0.521 0.000 1.134 436 R CA 1.635 57.237 56.100 -0.830 0.000 0.952 436 R CB -1.771 27.877 30.300 -1.086 0.000 0.850 436 R HN 0.394 nan 8.270 nan 0.000 0.433 437 C N 0.351 119.474 119.300 -0.295 0.000 2.413 437 C HA -0.058 4.402 4.460 0.000 0.000 0.277 437 C C 2.836 177.744 174.990 -0.136 0.000 1.265 437 C CA 0.984 59.962 59.018 -0.068 0.000 1.752 437 C CB -0.961 26.806 27.740 0.046 0.000 1.998 437 C HN 0.465 nan 8.230 nan 0.000 0.489 438 S N 0.325 115.884 115.700 -0.235 0.000 2.419 438 S HA -0.140 4.330 4.470 0.000 0.000 0.235 438 S C 1.854 176.307 174.600 -0.245 0.000 1.019 438 S CA 1.175 59.240 58.200 -0.225 0.000 0.982 438 S CB -0.160 62.887 63.200 -0.255 0.000 0.789 438 S HN 0.637 nan 8.310 nan 0.000 0.490 439 K N 0.315 120.513 120.400 -0.338 0.000 2.314 439 K HA 0.236 4.556 4.320 0.000 0.000 0.198 439 K C 0.469 176.975 176.600 -0.156 0.000 1.045 439 K CA 0.294 56.404 56.287 -0.295 0.000 0.988 439 K CB 0.086 32.327 32.500 -0.431 0.000 0.783 439 K HN 0.376 nan 8.250 nan 0.000 0.484 440 I N 2.154 122.662 120.570 -0.104 0.000 2.428 440 I HA 0.036 4.206 4.170 0.000 0.000 0.296 440 I C 0.044 176.176 176.117 0.024 0.000 0.985 440 I CA -0.715 60.585 61.300 0.000 0.000 1.260 440 I CB 1.015 39.071 38.000 0.093 0.000 1.389 440 I HN -0.112 nan 8.210 nan 0.000 0.484 441 D N 5.439 125.865 120.400 0.042 0.000 2.449 441 D HA 0.047 4.687 4.640 0.000 0.000 0.236 441 D C 0.113 176.448 176.300 0.058 0.000 1.149 441 D CA 0.293 54.318 54.000 0.041 0.000 0.878 441 D CB 0.589 41.416 40.800 0.047 0.000 1.198 441 D HN 0.433 nan 8.370 nan 0.000 0.446 442 E N -0.288 119.937 120.200 0.042 0.000 2.342 442 E HA 0.451 4.801 4.350 0.000 0.000 0.257 442 E C 0.920 177.551 176.600 0.051 0.000 1.150 442 E CA -0.431 55.997 56.400 0.046 0.000 0.926 442 E CB 0.781 30.497 29.700 0.026 0.000 1.074 442 E HN 0.595 nan 8.360 nan 0.000 0.449 443 G N 0.449 109.282 108.800 0.055 0.000 2.179 443 G HA2 -0.193 3.767 3.960 0.000 0.000 0.220 443 G HA3 -0.193 3.767 3.960 0.000 0.000 0.220 443 G C 0.513 175.455 174.900 0.070 0.000 0.990 443 G CA -0.300 44.833 45.100 0.054 0.000 0.646 443 G HN 0.770 nan 8.290 nan 0.000 0.517 444 G N -0.643 108.211 108.800 0.091 0.000 2.611 444 G HA2 0.473 4.433 3.960 0.000 0.000 0.273 444 G HA3 0.473 4.433 3.960 0.000 0.000 0.273 444 G C -0.632 174.338 174.900 0.117 0.000 1.305 444 G CA 0.670 45.835 45.100 0.108 0.000 1.010 444 G HN 0.514 nan 8.290 nan 0.000 0.509 445 D N -1.523 118.959 120.400 0.135 0.000 2.890 445 D HA 0.113 4.753 4.640 0.000 0.000 0.233 445 D C 0.824 177.259 176.300 0.224 0.000 1.306 445 D CA -0.891 53.212 54.000 0.172 0.000 0.929 445 D CB 0.752 41.621 40.800 0.114 0.000 1.512 445 D HN 0.401 nan 8.370 nan 0.000 0.568 446 W N 5.787 127.098 121.300 0.018 0.000 2.678 446 W HA 0.074 4.734 4.660 0.000 0.000 0.256 446 W C 0.868 177.380 176.519 -0.012 0.000 1.280 446 W CA 0.136 57.501 57.345 0.034 0.000 1.345 446 W CB -0.585 28.911 29.460 0.060 0.000 1.118 446 W HN 0.361 nan 8.180 nan 0.000 0.629 447 R N 1.096 121.441 120.500 -0.258 0.000 2.091 447 R HA -0.144 4.196 4.340 0.000 0.000 0.238 447 R C -0.106 175.981 176.300 -0.356 0.000 1.136 447 R CA 2.146 57.953 56.100 -0.490 0.000 0.959 447 R CB -2.014 28.165 30.300 -0.201 0.000 0.856 447 R HN 0.157 nan 8.270 nan 0.000 0.437 448 P HA -0.163 nan 4.420 nan 0.000 0.216 448 P C 1.288 178.421 177.300 -0.278 0.000 1.150 448 P CA 1.363 64.396 63.100 -0.111 0.000 0.843 448 P CB -0.096 31.608 31.700 0.007 0.000 0.787 449 I N -1.390 119.007 120.570 -0.288 0.000 2.202 449 I HA -0.199 3.971 4.170 0.000 0.000 0.242 449 I C 2.203 178.105 176.117 -0.358 0.000 1.091 449 I CA 1.315 62.429 61.300 -0.310 0.000 1.368 449 I CB -0.814 36.911 38.000 -0.458 0.000 1.058 449 I HN -0.181 nan 8.210 nan 0.000 0.410 450 V N 0.412 120.045 119.914 -0.468 0.000 2.295 450 V HA -0.298 3.822 4.120 0.000 0.000 0.246 450 V C 2.391 178.172 176.094 -0.522 0.000 1.049 450 V CA 1.831 63.800 62.300 -0.551 0.000 1.024 450 V CB -0.905 30.307 31.823 -1.019 0.000 0.648 450 V HN 0.467 nan 8.190 nan 0.000 0.447 451 Q N -0.943 118.519 119.800 -0.563 0.000 2.124 451 Q HA -0.200 4.141 4.340 0.000 0.000 0.202 451 Q C 2.151 177.636 176.000 -0.858 0.000 0.977 451 Q CA 1.967 57.405 55.803 -0.608 0.000 0.850 451 Q CB -0.317 28.107 28.738 -0.524 0.000 0.901 451 Q HN 0.655 nan 8.270 nan 0.000 0.429 452 F N 1.202 120.454 119.950 -1.165 0.000 2.134 452 F HA -0.170 4.357 4.527 0.000 0.000 0.299 452 F C 1.657 177.100 175.800 -0.596 0.000 1.097 452 F CA 1.213 58.643 58.000 -0.951 0.000 1.264 452 F CB -0.140 38.443 39.000 -0.696 0.000 1.001 452 F HN -0.047 nan 8.300 nan 0.000 0.479 453 L N 0.037 120.812 121.223 -0.746 0.000 2.046 453 L HA -0.195 4.145 4.340 0.000 0.000 0.208 453 L C 2.649 179.153 176.870 -0.610 0.000 1.077 453 L CA 1.472 55.813 54.840 -0.833 0.000 0.747 453 L CB -0.673 40.930 42.059 -0.760 0.000 0.896 453 L HN 0.015 nan 8.230 nan 0.000 0.432 454 R N -1.133 119.103 120.500 -0.439 0.000 2.092 454 R HA -0.195 4.145 4.340 0.000 0.000 0.231 454 R C 2.318 178.446 176.300 -0.288 0.000 1.119 454 R CA 1.468 57.383 56.100 -0.307 0.000 0.970 454 R CB -0.626 29.534 30.300 -0.234 0.000 0.864 454 R HN 0.292 nan 8.270 nan 0.000 0.440 455 Y N 2.079 122.130 120.300 -0.415 0.000 2.193 455 Y HA -0.210 4.340 4.550 0.000 0.000 0.285 455 Y C 1.650 177.327 175.900 -0.372 0.000 1.166 455 Y CA 1.522 59.429 58.100 -0.321 0.000 1.181 455 Y CB 0.086 38.400 38.460 -0.244 0.000 0.976 455 Y HN -0.036 nan 8.280 nan 0.000 0.520 456 Q N 0.608 120.029 119.800 -0.631 0.000 2.247 456 Q HA 0.009 4.349 4.340 0.000 0.000 0.205 456 Q C -0.005 175.672 176.000 -0.539 0.000 0.896 456 Q CA 0.299 55.689 55.803 -0.688 0.000 0.950 456 Q CB 0.179 28.352 28.738 -0.942 0.000 1.054 456 Q HN 0.594 nan 8.270 nan 0.000 0.482 457 Q N -0.387 119.159 119.800 -0.423 0.000 2.481 457 Q HA -0.210 4.130 4.340 0.000 0.000 0.272 457 Q C -0.386 175.466 176.000 -0.246 0.000 1.157 457 Q CA 0.826 56.458 55.803 -0.284 0.000 0.935 457 Q CB -2.099 26.500 28.738 -0.231 0.000 1.338 457 Q HN 0.479 nan 8.270 nan 0.000 0.494 458 I N 1.264 121.646 120.570 -0.313 0.000 2.359 458 I HA 0.143 4.313 4.170 0.000 0.000 0.294 458 I C 0.907 176.959 176.117 -0.109 0.000 0.987 458 I CA -0.518 60.657 61.300 -0.209 0.000 1.225 458 I CB 1.221 38.974 38.000 -0.412 0.000 1.366 458 I HN -0.156 nan 8.210 nan 0.000 0.466 459 E N 5.068 125.282 120.200 0.024 0.000 2.257 459 E HA -0.005 4.345 4.350 0.000 0.000 0.278 459 E C 0.492 177.170 176.600 0.130 0.000 1.049 459 E CA -0.044 56.397 56.400 0.069 0.000 0.876 459 E CB 0.870 30.620 29.700 0.083 0.000 1.035 459 E HN 0.502 nan 8.360 nan 0.000 0.419 460 F N 4.565 124.514 119.950 -0.003 0.000 2.095 460 F HA -0.261 4.266 4.527 0.000 0.000 0.298 460 F C 1.626 177.521 175.800 0.158 0.000 1.104 460 F CA 1.432 59.461 58.000 0.048 0.000 1.232 460 F CB 0.080 39.075 39.000 -0.008 0.000 0.987 460 F HN 0.410 nan 8.300 nan 0.000 0.475 461 I N 0.192 120.746 120.570 -0.027 0.000 2.226 461 I HA -0.248 3.922 4.170 0.000 0.000 0.245 461 I C 2.317 178.403 176.117 -0.052 0.000 1.100 461 I CA 1.671 62.903 61.300 -0.113 0.000 1.374 461 I CB -2.025 36.002 38.000 0.046 0.000 1.057 461 I HN 0.194 nan 8.210 nan 0.000 0.413 462 T N 1.406 115.999 114.554 0.064 0.000 2.652 462 T HA -0.237 4.113 4.350 0.000 0.000 0.267 462 T C 1.810 176.652 174.700 0.237 0.000 1.039 462 T CA 1.611 63.808 62.100 0.161 0.000 1.153 462 T CB -0.631 68.375 68.868 0.230 0.000 0.863 462 T HN 0.245 nan 8.240 nan 0.000 0.428 463 F N 1.319 121.282 119.950 0.021 0.000 2.126 463 F HA -0.054 4.474 4.527 0.000 0.000 0.299 463 F C 1.999 177.709 175.800 -0.151 0.000 1.096 463 F CA 0.797 58.672 58.000 -0.209 0.000 1.255 463 F CB -0.453 38.297 39.000 -0.417 0.000 0.997 463 F HN 0.012 nan 8.300 nan 0.000 0.479 464 L N 0.487 121.584 121.223 -0.209 0.000 2.046 464 L HA 0.001 4.341 4.340 0.000 0.000 0.208 464 L C 2.534 179.311 176.870 -0.156 0.000 1.077 464 L CA 2.112 56.806 54.840 -0.243 0.000 0.747 464 L CB -1.493 40.296 42.059 -0.450 0.000 0.896 464 L HN 0.221 nan 8.230 nan 0.000 0.432 465 G N -1.371 107.369 108.800 -0.100 0.000 2.418 465 G HA2 -0.235 3.725 3.960 0.000 0.000 0.217 465 G HA3 -0.235 3.725 3.960 0.000 0.000 0.217 465 G C 1.611 176.506 174.900 -0.009 0.000 1.158 465 G CA 0.759 45.840 45.100 -0.031 0.000 0.771 465 G HN 0.590 nan 8.290 nan 0.000 0.545 466 A N 0.449 123.267 122.820 -0.003 0.000 1.877 466 A HA 0.054 4.374 4.320 0.000 0.000 0.216 466 A C 2.355 179.912 177.584 -0.045 0.000 1.186 466 A CA 1.675 53.734 52.037 0.037 0.000 0.620 466 A CB -0.516 18.618 19.000 0.224 0.000 0.822 466 A HN 0.408 nan 8.150 nan 0.000 0.443 467 L N 0.339 121.407 121.223 -0.258 0.000 2.042 467 L HA -0.184 4.156 4.340 0.000 0.000 0.210 467 L C 2.366 179.283 176.870 0.078 0.000 1.076 467 L CA 2.732 57.467 54.840 -0.176 0.000 0.749 467 L CB -0.649 41.203 42.059 -0.344 0.000 0.893 467 L HN 0.547 nan 8.230 nan 0.000 0.432 468 K N -1.039 119.384 120.400 0.037 0.000 2.020 468 K HA -0.196 4.124 4.320 0.000 0.000 0.212 468 K C 2.001 178.648 176.600 0.079 0.000 1.050 468 K CA 2.123 58.447 56.287 0.062 0.000 0.929 468 K CB -0.301 32.211 32.500 0.020 0.000 0.714 468 K HN 0.376 nan 8.250 nan 0.000 0.443 469 S N 0.310 116.058 115.700 0.079 0.000 2.383 469 S HA -0.110 4.360 4.470 0.000 0.000 0.227 469 S C 1.511 176.185 174.600 0.122 0.000 1.026 469 S CA 1.134 59.384 58.200 0.083 0.000 0.981 469 S CB -0.457 62.791 63.200 0.079 0.000 0.818 469 S HN 0.410 nan 8.310 nan 0.000 0.472 470 F N 2.525 122.482 119.950 0.011 0.000 2.069 470 F HA -0.079 4.448 4.527 0.000 0.000 0.298 470 F C 1.763 177.593 175.800 0.050 0.000 1.113 470 F CA 1.392 59.406 58.000 0.024 0.000 1.214 470 F CB -0.417 38.580 39.000 -0.005 0.000 0.978 470 F HN 0.083 nan 8.300 nan 0.000 0.474 471 L N -0.123 121.171 121.223 0.118 0.000 2.275 471 L HA -0.154 4.186 4.340 0.000 0.000 0.215 471 L C 2.163 179.022 176.870 -0.019 0.000 1.119 471 L CA 1.086 55.954 54.840 0.048 0.000 0.790 471 L CB -0.604 41.592 42.059 0.228 0.000 0.919 471 L HN 0.107 nan 8.230 nan 0.000 0.443 472 K N 0.171 120.567 120.400 -0.007 0.000 2.365 472 K HA 0.062 4.382 4.320 0.000 0.000 0.197 472 K C 1.208 177.777 176.600 -0.052 0.000 1.042 472 K CA 0.590 56.864 56.287 -0.022 0.000 0.987 472 K CB 0.079 32.577 32.500 -0.002 0.000 0.779 472 K HN 0.368 nan 8.250 nan 0.000 0.484 473 G N 2.932 111.677 108.800 -0.092 0.000 2.221 473 G HA2 -0.293 3.667 3.960 0.000 0.000 0.265 473 G HA3 -0.293 3.667 3.960 0.000 0.000 0.265 473 G C 0.192 175.065 174.900 -0.045 0.000 1.041 473 G CA 0.683 45.720 45.100 -0.105 0.000 0.807 473 G HN 0.427 nan 8.290 nan 0.000 0.502 474 T N -0.478 114.067 114.554 -0.014 0.000 2.853 474 T HA 0.493 4.843 4.350 0.000 0.000 0.298 474 T C -1.632 173.078 174.700 0.016 0.000 0.978 474 T CA -1.130 60.973 62.100 0.004 0.000 1.152 474 T CB 1.253 70.130 68.868 0.015 0.000 0.914 474 T HN 0.106 nan 8.240 nan 0.000 0.539 475 P HA 0.006 nan 4.420 nan 0.000 0.261 475 P C 0.266 177.587 177.300 0.036 0.000 1.158 475 P CA 0.479 63.591 63.100 0.021 0.000 0.758 475 P CB 0.075 31.784 31.700 0.014 0.000 0.763 476 K N 0.815 121.246 120.400 0.051 0.000 3.472 476 K HA -0.195 4.125 4.320 0.000 0.000 0.315 476 K C 0.487 177.132 176.600 0.075 0.000 1.320 476 K CA 1.095 57.420 56.287 0.063 0.000 0.962 476 K CB -0.987 31.541 32.500 0.045 0.000 1.251 476 K HN 0.442 nan 8.250 nan 0.000 0.443 477 K N 0.014 120.465 120.400 0.084 0.000 2.589 477 K HA 0.102 4.422 4.320 0.000 0.000 0.198 477 K C 0.062 176.765 176.600 0.170 0.000 1.114 477 K CA 0.438 56.793 56.287 0.113 0.000 1.070 477 K CB 0.417 32.971 32.500 0.090 0.000 0.860 477 K HN 0.522 nan 8.250 nan 0.000 0.536 478 N N -0.622 118.167 118.700 0.148 0.000 2.279 478 N HA 0.040 4.780 4.740 0.000 0.000 0.226 478 N C -0.355 175.330 175.510 0.292 0.000 1.126 478 N CA -0.422 52.706 53.050 0.129 0.000 0.846 478 N CB 0.366 38.840 38.487 -0.021 0.000 1.050 478 N HN -0.062 nan 8.380 nan 0.000 0.502 479 C N 1.469 120.986 119.300 0.361 0.000 2.478 479 C HA 0.483 4.943 4.460 0.000 0.000 0.334 479 C C -0.687 174.439 174.990 0.227 0.000 1.106 479 C CA -0.904 58.323 59.018 0.349 0.000 1.363 479 C CB -0.488 27.412 27.740 0.266 0.000 1.941 479 C HN 0.431 nan 8.230 nan 0.000 0.436 480 L N 5.720 126.993 121.223 0.083 0.000 2.322 480 L HA 0.779 5.119 4.340 0.000 0.000 0.279 480 L C -0.478 176.324 176.870 -0.112 0.000 1.036 480 L CA -0.463 54.302 54.840 -0.124 0.000 0.807 480 L CB 1.885 43.590 42.059 -0.590 0.000 1.226 480 L HN 0.373 nan 8.230 nan 0.000 0.433 481 V N 2.969 122.911 119.914 0.046 0.000 2.525 481 V HA 0.402 4.522 4.120 0.000 0.000 0.299 481 V C -0.820 175.509 176.094 0.392 0.000 1.034 481 V CA -0.555 61.805 62.300 0.099 0.000 0.863 481 V CB 1.724 33.595 31.823 0.079 0.000 0.999 481 V HN 0.321 nan 8.190 nan 0.000 0.423 482 F N 3.296 123.398 119.950 0.254 0.000 2.404 482 F HA 0.583 5.110 4.527 0.000 0.000 0.354 482 F C 0.320 176.249 175.800 0.215 0.000 1.122 482 F CA -1.321 56.881 58.000 0.337 0.000 1.080 482 F CB 1.314 40.360 39.000 0.077 0.000 1.131 482 F HN 0.499 nan 8.300 nan 0.000 0.471 483 C N 2.959 122.565 119.300 0.510 0.000 2.369 483 C HA 0.964 5.424 4.460 0.000 0.000 0.322 483 C C 0.008 175.205 174.990 0.345 0.000 1.258 483 C CA 0.234 59.439 59.018 0.312 0.000 1.487 483 C CB 0.213 28.034 27.740 0.135 0.000 2.165 483 C HN 1.114 nan 8.230 nan 0.000 0.483 484 G N 5.758 114.710 108.800 0.252 0.000 2.320 484 G HA2 0.386 4.346 3.960 0.000 0.000 0.297 484 G HA3 0.386 4.346 3.960 0.000 0.000 0.297 484 G C -3.543 171.461 174.900 0.174 0.000 1.344 484 G CA -0.706 44.532 45.100 0.229 0.000 0.851 484 G HN 0.488 nan 8.290 nan 0.000 0.567 485 P HA 0.359 nan 4.420 nan 0.000 0.268 485 P C 1.007 178.386 177.300 0.131 0.000 1.208 485 P CA 0.700 63.880 63.100 0.133 0.000 0.777 485 P CB 0.909 32.685 31.700 0.128 0.000 0.875 486 A N 2.999 125.884 122.820 0.108 0.000 1.972 486 A HA -0.201 4.119 4.320 0.000 0.000 0.219 486 A C 1.658 179.311 177.584 0.115 0.000 1.169 486 A CA 1.770 53.865 52.037 0.097 0.000 0.635 486 A CB -1.355 17.689 19.000 0.074 0.000 0.810 486 A HN 0.714 nan 8.150 nan 0.000 0.446 487 N N 0.696 119.477 118.700 0.134 0.000 2.609 487 N HA -0.112 4.628 4.740 0.000 0.000 0.190 487 N C 1.137 176.799 175.510 0.253 0.000 1.157 487 N CA 1.782 54.935 53.050 0.172 0.000 0.918 487 N CB -1.296 37.289 38.487 0.164 0.000 0.978 487 N HN 0.488 nan 8.380 nan 0.000 0.448 488 T N -4.605 110.105 114.554 0.260 0.000 3.055 488 T HA 0.227 4.577 4.350 0.000 0.000 0.265 488 T C 1.532 176.544 174.700 0.520 0.000 1.111 488 T CA 0.619 62.950 62.100 0.384 0.000 1.118 488 T CB -0.632 68.444 68.868 0.348 0.000 0.909 488 T HN 0.374 nan 8.240 nan 0.000 0.501 489 G N 2.645 111.617 108.800 0.286 0.000 2.148 489 G HA2 -0.358 3.602 3.960 0.000 0.000 0.254 489 G HA3 -0.358 3.602 3.960 0.000 0.000 0.254 489 G C 0.939 175.999 174.900 0.267 0.000 0.981 489 G CA 0.676 45.859 45.100 0.139 0.000 0.670 489 G HN 0.744 nan 8.290 nan 0.000 0.528 490 K N 0.642 121.119 120.400 0.128 0.000 2.147 490 K HA 0.009 4.329 4.320 0.000 0.000 0.205 490 K C 2.003 178.681 176.600 0.131 0.000 1.049 490 K CA 2.127 58.295 56.287 -0.198 0.000 0.936 490 K CB -0.606 31.373 32.500 -0.868 0.000 0.722 490 K HN 0.349 nan 8.250 nan 0.000 0.446 491 S N 0.465 116.249 115.700 0.140 0.000 2.395 491 S HA -0.073 4.397 4.470 0.000 0.000 0.225 491 S C 1.606 176.315 174.600 0.182 0.000 1.027 491 S CA 0.687 58.982 58.200 0.158 0.000 0.965 491 S CB -0.500 62.763 63.200 0.104 0.000 0.812 491 S HN 0.507 nan 8.310 nan 0.000 0.482 492 Y N 1.572 121.894 120.300 0.036 0.000 2.128 492 Y HA -0.211 4.339 4.550 0.000 0.000 0.284 492 Y C 1.960 177.942 175.900 0.137 0.000 1.154 492 Y CA 1.538 59.638 58.100 -0.002 0.000 1.149 492 Y CB -0.600 37.728 38.460 -0.220 0.000 0.976 492 Y HN 0.257 nan 8.280 nan 0.000 0.505 493 F N 0.739 120.676 119.950 -0.021 0.000 2.102 493 F HA -0.024 4.503 4.527 0.000 0.000 0.298 493 F C 2.420 178.398 175.800 0.297 0.000 1.105 493 F CA 1.975 60.009 58.000 0.058 0.000 1.239 493 F CB -1.017 38.121 39.000 0.230 0.000 0.991 493 F HN 0.079 nan 8.300 nan 0.000 0.474 494 G N 0.007 109.011 108.800 0.341 0.000 2.421 494 G HA2 -0.320 3.640 3.960 0.000 0.000 0.216 494 G HA3 -0.320 3.640 3.960 0.000 0.000 0.216 494 G C 1.577 176.564 174.900 0.146 0.000 1.171 494 G CA 1.033 46.302 45.100 0.280 0.000 0.775 494 G HN 0.371 nan 8.290 nan 0.000 0.543 495 M N 2.007 121.668 119.600 0.103 0.000 2.229 495 M HA -0.022 4.458 4.480 0.000 0.000 0.264 495 M C 2.772 179.111 176.300 0.065 0.000 1.063 495 M CA 1.638 56.982 55.300 0.074 0.000 1.114 495 M CB -0.249 32.390 32.600 0.065 0.000 1.387 495 M HN 0.354 nan 8.290 nan 0.000 0.420 496 S N -0.658 115.054 115.700 0.020 0.000 2.383 496 S HA -0.166 4.304 4.470 0.000 0.000 0.227 496 S C 1.960 176.675 174.600 0.191 0.000 1.026 496 S CA 1.101 59.370 58.200 0.115 0.000 0.981 496 S CB -1.220 62.016 63.200 0.060 0.000 0.818 496 S HN 0.537 nan 8.310 nan 0.000 0.472 497 F N 2.658 122.526 119.950 -0.137 0.000 2.146 497 F HA 0.088 4.615 4.527 0.000 0.000 0.298 497 F C 2.005 177.700 175.800 -0.175 0.000 1.096 497 F CA 0.847 58.500 58.000 -0.579 0.000 1.275 497 F CB -0.328 38.248 39.000 -0.707 0.000 1.008 497 F HN 0.101 nan 8.300 nan 0.000 0.480 498 I N 0.223 120.717 120.570 -0.127 0.000 2.208 498 I HA -0.318 3.852 4.170 0.000 0.000 0.245 498 I C 2.430 178.481 176.117 -0.110 0.000 1.097 498 I CA 1.980 63.198 61.300 -0.136 0.000 1.363 498 I CB -1.665 36.346 38.000 0.019 0.000 1.051 498 I HN 0.298 nan 8.210 nan 0.000 0.413 499 H N 0.672 119.696 119.070 -0.076 0.000 2.326 499 H HA -0.241 4.315 4.556 0.000 0.000 0.301 499 H C 2.143 177.445 175.328 -0.043 0.000 1.081 499 H CA 1.899 57.932 56.048 -0.026 0.000 1.334 499 H CB -0.385 29.399 29.762 0.036 0.000 1.385 499 H HN 0.199 nan 8.280 nan 0.000 0.504 500 F N 0.481 120.338 119.950 -0.155 0.000 2.095 500 F HA -0.180 4.347 4.527 0.000 0.000 0.298 500 F C 2.125 177.726 175.800 -0.332 0.000 1.104 500 F CA 1.781 59.658 58.000 -0.206 0.000 1.232 500 F CB -0.517 38.351 39.000 -0.219 0.000 0.987 500 F HN 0.274 nan 8.300 nan 0.000 0.475 501 I N 0.417 120.610 120.570 -0.630 0.000 3.684 501 I HA -0.034 4.136 4.170 0.000 0.000 0.304 501 I C 0.514 176.562 176.117 -0.116 0.000 1.278 501 I CA 0.487 61.450 61.300 -0.562 0.000 1.272 501 I CB -0.483 37.182 38.000 -0.559 0.000 1.029 501 I HN 0.293 nan 8.210 nan 0.000 0.458 502 Q N 0.893 120.578 119.800 -0.193 0.000 2.451 502 Q HA -0.174 4.166 4.340 0.000 0.000 0.305 502 Q C 0.471 176.458 176.000 -0.021 0.000 1.345 502 Q CA 0.316 56.084 55.803 -0.058 0.000 0.854 502 Q CB -1.777 27.036 28.738 0.125 0.000 1.162 502 Q HN 0.700 nan 8.270 nan 0.000 0.440 503 G N -0.296 108.455 108.800 -0.083 0.000 2.535 503 G HA2 0.687 4.647 3.960 0.000 0.000 0.282 503 G HA3 0.687 4.647 3.960 0.000 0.000 0.282 503 G C -0.466 174.409 174.900 -0.042 0.000 1.350 503 G CA 0.115 45.170 45.100 -0.075 0.000 1.039 503 G HN 0.416 nan 8.290 nan 0.000 0.509 504 A N -1.338 121.464 122.820 -0.029 0.000 2.365 504 A HA 0.659 4.980 4.320 0.000 0.000 0.318 504 A C -0.691 176.905 177.584 0.021 0.000 1.091 504 A CA -0.471 51.561 52.037 -0.009 0.000 0.763 504 A CB 1.884 20.867 19.000 -0.028 0.000 1.248 504 A HN 0.800 nan 8.150 nan 0.000 0.442 505 V N 3.751 123.684 119.914 0.032 0.000 2.439 505 V HA 0.356 4.476 4.120 0.000 0.000 0.282 505 V C -0.227 175.902 176.094 0.059 0.000 1.039 505 V CA -0.427 61.902 62.300 0.049 0.000 0.913 505 V CB 1.138 32.990 31.823 0.047 0.000 0.983 505 V HN 0.670 nan 8.190 nan 0.000 0.460 506 I N 3.174 123.798 120.570 0.091 0.000 2.525 506 I HA 0.393 4.563 4.170 0.000 0.000 0.301 506 I C 0.315 176.520 176.117 0.148 0.000 0.992 506 I CA -0.071 61.312 61.300 0.139 0.000 1.162 506 I CB 1.892 40.012 38.000 0.201 0.000 1.332 506 I HN 0.604 nan 8.210 nan 0.000 0.458 507 S N 5.497 121.275 115.700 0.130 0.000 2.429 507 S HA 0.403 4.873 4.470 0.000 0.000 0.302 507 S C -0.580 173.947 174.600 -0.123 0.000 1.115 507 S CA -0.485 57.730 58.200 0.025 0.000 1.095 507 S CB 0.183 63.374 63.200 -0.015 0.000 0.987 507 S HN 0.308 nan 8.310 nan 0.000 0.474 508 F N 5.963 125.649 119.950 -0.439 0.000 2.538 508 F HA 0.429 4.956 4.527 0.000 0.000 0.371 508 F C -0.399 174.813 175.800 -0.981 0.000 1.087 508 F CA 0.115 57.497 58.000 -1.030 0.000 1.250 508 F CB 0.537 39.099 39.000 -0.731 0.000 1.110 508 F HN 0.301 nan 8.300 nan 0.000 0.570 509 V N 6.000 124.505 119.914 -2.350 0.000 2.487 509 V HA 0.166 4.286 4.120 0.000 0.000 0.298 509 V C -0.253 174.725 176.094 -1.860 0.000 1.028 509 V CA -1.272 60.099 62.300 -1.549 0.000 0.860 509 V CB 1.503 32.794 31.823 -0.887 0.000 0.991 509 V HN 0.705 nan 8.190 nan 0.000 0.427 510 N N 3.488 121.567 118.700 -1.034 0.000 2.399 510 N HA 0.096 4.836 4.740 0.000 0.000 0.284 510 N C -0.387 174.954 175.510 -0.283 0.000 1.283 510 N CA 0.757 53.497 53.050 -0.516 0.000 0.972 510 N CB 0.367 38.801 38.487 -0.087 0.000 1.328 510 N HN 0.806 nan 8.380 nan 0.000 0.486 511 S N 0.859 116.414 115.700 -0.241 0.000 2.671 511 S HA 0.514 4.984 4.470 0.000 0.000 0.277 511 S C 0.211 174.853 174.600 0.071 0.000 1.165 511 S CA -0.508 57.684 58.200 -0.013 0.000 0.822 511 S CB 0.720 63.993 63.200 0.121 0.000 1.150 511 S HN 0.507 nan 8.310 nan 0.000 0.479 512 T N -0.722 113.832 114.554 -0.001 0.000 3.215 512 T HA 0.464 4.814 4.350 0.000 0.000 0.271 512 T C 0.162 174.647 174.700 -0.359 0.000 1.012 512 T CA -0.272 61.679 62.100 -0.248 0.000 0.899 512 T CB 0.042 68.911 68.868 0.001 0.000 1.089 512 T HN 0.351 nan 8.240 nan 0.000 0.552 513 S N -0.507 115.123 115.700 -0.117 0.000 2.599 513 S HA 0.452 4.922 4.470 0.000 0.000 0.287 513 S C -0.121 174.474 174.600 -0.009 0.000 1.105 513 S CA -0.627 57.575 58.200 0.003 0.000 0.899 513 S CB 1.156 64.524 63.200 0.280 0.000 1.100 513 S HN 0.338 nan 8.310 nan 0.000 0.482 514 H N 2.911 121.970 119.070 -0.018 0.000 2.539 514 H HA 0.133 4.689 4.556 0.000 0.000 0.269 514 H C 1.462 176.569 175.328 -0.368 0.000 0.980 514 H CA 0.460 56.353 56.048 -0.259 0.000 1.152 514 H CB -0.264 29.384 29.762 -0.189 0.000 1.407 514 H HN 0.712 nan 8.280 nan 0.000 0.564 515 F N 0.250 120.155 119.950 -0.075 0.000 2.154 515 F HA -0.234 4.293 4.527 0.000 0.000 0.301 515 F C 2.175 177.944 175.800 -0.052 0.000 1.087 515 F CA 0.921 58.895 58.000 -0.044 0.000 1.274 515 F CB -1.007 38.001 39.000 0.013 0.000 1.009 515 F HN 0.141 nan 8.300 nan 0.000 0.485 516 W N 1.014 121.587 121.300 -1.212 0.000 2.937 516 W HA 0.164 4.824 4.660 0.000 0.000 0.245 516 W C 1.025 177.298 176.519 -0.410 0.000 1.306 516 W CA 0.130 56.917 57.345 -0.930 0.000 1.470 516 W CB -1.160 27.602 29.460 -1.165 0.000 1.132 516 W HN 0.209 nan 8.180 nan 0.000 0.675 517 L N 1.545 122.241 121.223 -0.877 0.000 2.446 517 L HA -0.104 4.236 4.340 0.000 0.000 0.219 517 L C 2.646 179.319 176.870 -0.328 0.000 1.116 517 L CA 1.313 55.757 54.840 -0.659 0.000 0.844 517 L CB -0.555 41.045 42.059 -0.766 0.000 0.970 517 L HN -0.047 nan 8.230 nan 0.000 0.457 518 E N 1.551 121.608 120.200 -0.239 0.000 2.164 518 E HA -0.235 4.115 4.350 0.000 0.000 0.206 518 E C -0.992 175.544 176.600 -0.108 0.000 1.032 518 E CA 1.665 57.987 56.400 -0.130 0.000 0.832 518 E CB -1.889 27.784 29.700 -0.045 0.000 0.742 518 E HN 0.314 nan 8.360 nan 0.000 0.460 519 P HA 0.010 nan 4.420 nan 0.000 0.258 519 P C 0.648 177.897 177.300 -0.085 0.000 1.319 519 P CA 0.537 63.596 63.100 -0.068 0.000 0.785 519 P CB -0.067 31.613 31.700 -0.033 0.000 1.252 520 L N -1.059 120.093 121.223 -0.119 0.000 2.313 520 L HA -0.057 4.283 4.340 0.000 0.000 0.214 520 L C 2.342 179.133 176.870 -0.132 0.000 1.119 520 L CA 1.030 55.795 54.840 -0.125 0.000 0.809 520 L CB -1.285 40.679 42.059 -0.158 0.000 0.933 520 L HN 0.005 nan 8.230 nan 0.000 0.449 521 T N 0.269 114.746 114.554 -0.127 0.000 2.624 521 T HA -0.213 4.137 4.350 0.000 0.000 0.268 521 T C 1.309 175.928 174.700 -0.135 0.000 1.041 521 T CA 2.019 64.045 62.100 -0.124 0.000 1.159 521 T CB -0.290 68.516 68.868 -0.103 0.000 0.863 521 T HN 0.537 nan 8.240 nan 0.000 0.434 522 D N 0.079 120.400 120.400 -0.132 0.000 2.339 522 D HA 0.090 4.730 4.640 0.000 0.000 0.217 522 D C 0.705 176.878 176.300 -0.212 0.000 1.050 522 D CA 0.104 54.009 54.000 -0.157 0.000 0.856 522 D CB -0.305 40.419 40.800 -0.126 0.000 0.922 522 D HN 0.224 nan 8.370 nan 0.000 0.518 523 T N -0.457 113.976 114.554 -0.201 0.000 2.925 523 T HA 0.230 4.580 4.350 0.000 0.000 0.285 523 T C 0.885 175.416 174.700 -0.282 0.000 1.021 523 T CA -0.656 61.303 62.100 -0.234 0.000 1.042 523 T CB 1.583 70.360 68.868 -0.152 0.000 1.037 523 T HN -0.277 nan 8.240 nan 0.000 0.481 524 K N 1.562 121.745 120.400 -0.362 0.000 2.137 524 K HA 0.213 4.533 4.320 0.000 0.000 0.202 524 K C 0.092 176.565 176.600 -0.211 0.000 1.052 524 K CA 0.738 56.804 56.287 -0.367 0.000 0.961 524 K CB 0.340 32.491 32.500 -0.582 0.000 0.741 524 K HN 0.402 nan 8.250 nan 0.000 0.452 525 V N 0.546 120.378 119.914 -0.137 0.000 2.733 525 V HA 0.441 4.561 4.120 0.000 0.000 0.306 525 V C -1.047 175.056 176.094 0.014 0.000 1.084 525 V CA -1.203 61.079 62.300 -0.029 0.000 0.905 525 V CB 1.805 33.694 31.823 0.109 0.000 1.010 525 V HN 0.167 nan 8.190 nan 0.000 0.424 526 A N 5.212 128.070 122.820 0.063 0.000 2.325 526 A HA 0.978 5.298 4.320 0.000 0.000 0.333 526 A C -0.621 177.042 177.584 0.132 0.000 1.155 526 A CA -0.594 51.488 52.037 0.075 0.000 0.814 526 A CB 1.552 20.588 19.000 0.060 0.000 1.206 526 A HN 0.964 nan 8.150 nan 0.000 0.482 527 M N 2.544 122.203 119.600 0.099 0.000 2.395 527 M HA 0.647 5.127 4.480 0.000 0.000 0.307 527 M C -2.086 174.258 176.300 0.073 0.000 1.091 527 M CA -0.610 54.739 55.300 0.082 0.000 0.919 527 M CB 1.491 34.130 32.600 0.066 0.000 1.662 527 M HN 0.672 nan 8.290 nan 0.000 0.440 528 L N 4.488 125.737 121.223 0.043 0.000 2.316 528 L HA 0.473 4.813 4.340 0.000 0.000 0.280 528 L C -1.227 175.612 176.870 -0.052 0.000 1.006 528 L CA -0.498 54.353 54.840 0.018 0.000 0.836 528 L CB 1.222 43.296 42.059 0.025 0.000 1.221 528 L HN 0.683 nan 8.230 nan 0.000 0.418 529 D N 3.329 123.710 120.400 -0.031 0.000 2.256 529 D HA 0.136 4.776 4.640 0.000 0.000 0.250 529 D C -0.062 176.193 176.300 -0.075 0.000 1.093 529 D CA 0.535 54.515 54.000 -0.033 0.000 0.882 529 D CB 1.122 41.924 40.800 0.003 0.000 1.185 529 D HN 0.514 nan 8.370 nan 0.000 0.437 530 D N 1.752 122.108 120.400 -0.072 0.000 2.705 530 D HA -0.190 4.450 4.640 0.000 0.000 0.240 530 D C -0.888 175.288 176.300 -0.207 0.000 1.137 530 D CA 0.716 54.663 54.000 -0.088 0.000 0.677 530 D CB -0.968 39.803 40.800 -0.049 0.000 1.049 530 D HN 0.480 nan 8.370 nan 0.000 0.427 531 A N 0.861 123.476 122.820 -0.341 0.000 2.546 531 A HA 0.454 4.774 4.320 0.000 0.000 0.243 531 A C 1.230 178.464 177.584 -0.583 0.000 1.063 531 A CA 0.743 52.367 52.037 -0.688 0.000 0.757 531 A CB 0.292 18.539 19.000 -1.255 0.000 0.991 531 A HN 0.513 nan 8.150 nan 0.000 0.503 532 T N -0.673 113.511 114.554 -0.617 0.000 2.897 532 T HA 0.446 4.796 4.350 0.000 0.000 0.278 532 T C 1.515 175.992 174.700 -0.373 0.000 0.981 532 T CA 0.161 62.051 62.100 -0.349 0.000 0.973 532 T CB 0.646 69.364 68.868 -0.250 0.000 1.092 532 T HN 1.057 nan 8.240 nan 0.000 0.543 533 T N -1.567 112.974 114.554 -0.022 0.000 2.759 533 T HA -0.161 4.189 4.350 0.000 0.000 0.269 533 T C 1.920 176.645 174.700 0.041 0.000 1.042 533 T CA 1.894 64.103 62.100 0.182 0.000 1.140 533 T CB -1.654 67.446 68.868 0.387 0.000 0.864 533 T HN 0.672 nan 8.240 nan 0.000 0.455 534 T N 1.023 115.559 114.554 -0.030 0.000 2.699 534 T HA -0.170 4.180 4.350 0.000 0.000 0.268 534 T C 2.260 176.853 174.700 -0.179 0.000 1.036 534 T CA 1.332 63.436 62.100 0.008 0.000 1.147 534 T CB -1.163 67.754 68.868 0.081 0.000 0.862 534 T HN 0.642 nan 8.240 nan 0.000 0.446 535 C N 0.033 118.871 119.300 -0.771 0.000 2.429 535 C HA -0.071 4.389 4.460 0.000 0.000 0.277 535 C C 2.433 177.197 174.990 -0.377 0.000 1.262 535 C CA 0.330 58.711 59.018 -1.062 0.000 1.733 535 C CB -1.628 25.215 27.740 -1.495 0.000 2.010 535 C HN 0.768 nan 8.230 nan 0.000 0.483 536 W N 0.470 121.497 121.300 -0.455 0.000 2.358 536 W HA -0.098 4.562 4.660 0.000 0.000 0.303 536 W C 2.733 178.851 176.519 -0.667 0.000 1.208 536 W CA 1.276 58.173 57.345 -0.746 0.000 1.274 536 W CB -0.891 27.660 29.460 -1.516 0.000 1.138 536 W HN 0.177 nan 8.180 nan 0.000 0.515 537 T N -0.111 114.332 114.554 -0.186 0.000 2.684 537 T HA -0.347 4.003 4.350 0.000 0.000 0.267 537 T C 1.328 176.199 174.700 0.286 0.000 1.036 537 T CA 1.815 64.023 62.100 0.179 0.000 1.148 537 T CB -0.881 68.214 68.868 0.378 0.000 0.863 537 T HN 0.208 nan 8.240 nan 0.000 0.436 538 Y N 0.699 121.175 120.300 0.294 0.000 2.114 538 Y HA -0.217 4.333 4.550 0.000 0.000 0.282 538 Y C 1.968 178.124 175.900 0.428 0.000 1.165 538 Y CA 1.407 59.794 58.100 0.478 0.000 1.148 538 Y CB -0.571 38.278 38.460 0.649 0.000 0.972 538 Y HN 0.224 nan 8.280 nan 0.000 0.504 539 F N 0.161 120.316 119.950 0.341 0.000 2.146 539 F HA -0.188 4.339 4.527 0.000 0.000 0.298 539 F C 2.339 178.209 175.800 0.116 0.000 1.096 539 F CA 1.762 59.912 58.000 0.249 0.000 1.275 539 F CB -0.526 38.650 39.000 0.292 0.000 1.008 539 F HN 0.098 nan 8.300 nan 0.000 0.480 540 D N -0.787 119.772 120.400 0.266 0.000 2.182 540 D HA -0.153 4.487 4.640 0.000 0.000 0.201 540 D C 1.924 178.235 176.300 0.019 0.000 0.986 540 D CA 1.806 55.912 54.000 0.176 0.000 0.847 540 D CB 0.035 40.988 40.800 0.255 0.000 0.942 540 D HN 0.143 nan 8.370 nan 0.000 0.467 541 T N -1.825 112.686 114.554 -0.072 0.000 2.925 541 T HA 0.018 4.368 4.350 0.000 0.000 0.245 541 T C 1.097 175.489 174.700 -0.514 0.000 1.025 541 T CA 0.612 62.503 62.100 -0.348 0.000 1.149 541 T CB -0.227 68.351 68.868 -0.483 0.000 0.866 541 T HN 0.198 nan 8.240 nan 0.000 0.437 542 Y N -0.194 119.890 120.300 -0.360 0.000 2.442 542 Y HA 0.380 4.930 4.550 0.000 0.000 0.250 542 Y C 1.600 177.343 175.900 -0.263 0.000 1.113 542 Y CA -0.033 57.793 58.100 -0.457 0.000 1.273 542 Y CB 0.392 38.268 38.460 -0.975 0.000 1.138 542 Y HN 0.036 nan 8.280 nan 0.000 0.522 543 M N -0.294 119.239 119.600 -0.111 0.000 2.560 543 M HA 0.206 4.686 4.480 0.000 0.000 0.297 543 M C 1.037 177.345 176.300 0.014 0.000 1.201 543 M CA 0.280 55.525 55.300 -0.091 0.000 0.973 543 M CB -0.117 32.256 32.600 -0.378 0.000 1.401 543 M HN 0.253 nan 8.290 nan 0.000 0.497 544 R N 0.283 120.799 120.500 0.027 0.000 2.073 544 R HA -0.069 4.271 4.340 0.000 0.000 0.229 544 R C 1.678 178.009 176.300 0.053 0.000 1.120 544 R CA 1.130 57.268 56.100 0.063 0.000 0.967 544 R CB 0.019 30.352 30.300 0.055 0.000 0.862 544 R HN 0.375 nan 8.270 nan 0.000 0.436 545 N N 1.078 119.796 118.700 0.029 0.000 2.058 545 N HA -0.157 4.583 4.740 0.000 0.000 0.191 545 N C 1.737 177.249 175.510 0.003 0.000 1.037 545 N CA 1.686 54.744 53.050 0.013 0.000 0.848 545 N CB -0.597 37.889 38.487 -0.000 0.000 1.021 545 N HN 0.188 nan 8.380 nan 0.000 0.422 546 A N 1.418 124.229 122.820 -0.016 0.000 1.892 546 A HA -0.135 4.185 4.320 0.000 0.000 0.218 546 A C 2.362 179.966 177.584 0.032 0.000 1.188 546 A CA 1.306 53.330 52.037 -0.022 0.000 0.631 546 A CB -0.956 18.009 19.000 -0.058 0.000 0.822 546 A HN 0.277 nan 8.150 nan 0.000 0.447 547 L N -0.845 120.425 121.223 0.078 0.000 2.201 547 L HA -0.120 4.220 4.340 0.000 0.000 0.212 547 L C 1.347 178.265 176.870 0.081 0.000 1.105 547 L CA 1.079 55.990 54.840 0.118 0.000 0.775 547 L CB -0.438 41.724 42.059 0.172 0.000 0.913 547 L HN 0.312 nan 8.230 nan 0.000 0.440 548 D N -0.330 120.105 120.400 0.058 0.000 2.340 548 D HA 0.066 4.707 4.640 0.000 0.000 0.220 548 D C 1.624 177.937 176.300 0.021 0.000 1.039 548 D CA 1.010 55.035 54.000 0.042 0.000 0.866 548 D CB 0.725 41.549 40.800 0.040 0.000 0.913 548 D HN 0.372 nan 8.370 nan 0.000 0.523 549 G N 0.900 109.707 108.800 0.011 0.000 2.175 549 G HA2 -0.247 3.713 3.960 0.000 0.000 0.244 549 G HA3 -0.247 3.713 3.960 0.000 0.000 0.244 549 G C 0.218 175.106 174.900 -0.019 0.000 0.982 549 G CA -0.403 44.691 45.100 -0.009 0.000 0.641 549 G HN 0.187 nan 8.290 nan 0.000 0.527 550 N N 1.970 120.661 118.700 -0.014 0.000 2.514 550 N HA 0.488 5.228 4.740 0.000 0.000 0.277 550 N C -2.487 172.999 175.510 -0.041 0.000 1.126 550 N CA -1.202 51.835 53.050 -0.022 0.000 0.978 550 N CB 1.064 39.545 38.487 -0.009 0.000 1.106 550 N HN 0.135 nan 8.380 nan 0.000 0.461 551 P HA 0.195 nan 4.420 nan 0.000 0.269 551 P C -0.105 177.148 177.300 -0.077 0.000 1.215 551 P CA -0.157 62.901 63.100 -0.070 0.000 0.780 551 P CB 0.611 32.274 31.700 -0.062 0.000 0.898 552 I N -2.112 118.386 120.570 -0.121 0.000 3.264 552 I HA 0.762 4.932 4.170 0.000 0.000 0.309 552 I C -0.816 175.218 176.117 -0.138 0.000 1.099 552 I CA -1.148 60.065 61.300 -0.146 0.000 0.989 552 I CB 2.397 40.215 38.000 -0.303 0.000 1.250 552 I HN 0.228 nan 8.210 nan 0.000 0.478 553 S N 1.775 117.415 115.700 -0.101 0.000 2.502 553 S HA 0.667 5.137 4.470 0.000 0.000 0.304 553 S C -0.325 174.252 174.600 -0.038 0.000 1.097 553 S CA -0.751 57.413 58.200 -0.060 0.000 1.045 553 S CB 1.256 64.454 63.200 -0.003 0.000 1.019 553 S HN 0.586 nan 8.310 nan 0.000 0.481 566 C N 5.618 124.844 119.300 -0.123 0.000 2.415 566 C HA 0.513 4.973 4.460 0.000 0.000 0.369 566 C C -1.767 173.156 174.990 -0.113 0.000 1.279 566 C CA -1.471 57.473 59.018 -0.124 0.000 1.886 566 C CB -0.178 27.496 27.740 -0.111 0.000 2.468 566 C HN 0.513 nan 8.230 nan 0.000 0.553 567 P HA 0.249 nan 4.420 nan 0.000 0.271 567 P C -2.768 174.444 177.300 -0.148 0.000 1.244 567 P CA -1.115 61.897 63.100 -0.145 0.000 0.793 567 P CB -0.432 31.182 31.700 -0.143 0.000 0.984 568 P HA 0.169 nan 4.420 nan 0.000 0.264 568 P C -0.414 176.821 177.300 -0.107 0.000 1.193 568 P CA 0.741 63.563 63.100 -0.462 0.000 0.763 568 P CB 0.095 31.033 31.700 -1.271 0.000 0.810 569 I N 3.778 124.475 120.570 0.212 0.000 2.362 569 I HA 0.261 4.431 4.170 0.000 0.000 0.289 569 I C -0.130 176.252 176.117 0.442 0.000 0.994 569 I CA -1.058 60.442 61.300 0.332 0.000 1.158 569 I CB 1.414 39.600 38.000 0.309 0.000 1.315 569 I HN 0.156 nan 8.210 nan 0.000 0.451 570 L N 8.462 129.870 121.223 0.308 0.000 2.276 570 L HA 0.581 4.921 4.340 0.000 0.000 0.286 570 L C -1.087 175.746 176.870 -0.060 0.000 1.061 570 L CA 0.023 54.852 54.840 -0.018 0.000 0.807 570 L CB 0.941 42.913 42.059 -0.144 0.000 1.177 570 L HN 0.400 nan 8.230 nan 0.000 0.429 571 L N 3.953 125.104 121.223 -0.120 0.000 2.354 571 L HA 0.763 5.103 4.340 0.000 0.000 0.269 571 L C 0.223 177.045 176.870 -0.079 0.000 1.005 571 L CA -0.332 54.441 54.840 -0.110 0.000 0.819 571 L CB 2.219 44.183 42.059 -0.159 0.000 1.311 571 L HN 0.760 nan 8.230 nan 0.000 0.423 572 T N -2.183 112.344 114.554 -0.044 0.000 2.932 572 T HA 0.860 5.210 4.350 0.000 0.000 0.289 572 T C -0.355 174.377 174.700 0.053 0.000 1.039 572 T CA -0.712 61.421 62.100 0.055 0.000 1.024 572 T CB 2.063 70.973 68.868 0.071 0.000 1.090 572 T HN 0.661 nan 8.240 nan 0.000 0.496 573 T N 0.247 114.882 114.554 0.136 0.000 2.830 573 T HA 0.352 4.702 4.350 0.000 0.000 0.322 573 T C -0.323 174.480 174.700 0.173 0.000 1.501 573 T CA -0.634 61.557 62.100 0.152 0.000 1.036 573 T CB 1.171 70.249 68.868 0.350 0.000 1.379 573 T HN 0.795 nan 8.240 nan 0.000 0.493 574 N N 2.461 121.254 118.700 0.155 0.000 2.236 574 N HA 0.119 4.859 4.740 0.000 0.000 0.196 574 N C 0.195 175.823 175.510 0.197 0.000 1.114 574 N CA -0.128 53.019 53.050 0.163 0.000 0.859 574 N CB 0.470 39.032 38.487 0.126 0.000 0.982 574 N HN 0.505 nan 8.380 nan 0.000 0.493 575 I N 1.865 122.589 120.570 0.257 0.000 2.306 575 I HA 0.163 4.333 4.170 0.000 0.000 0.288 575 I C -0.065 176.234 176.117 0.303 0.000 1.036 575 I CA -0.750 60.734 61.300 0.307 0.000 1.221 575 I CB -0.049 38.183 38.000 0.386 0.000 1.385 575 I HN 0.018 nan 8.210 nan 0.000 0.472 576 H N 8.938 128.093 119.070 0.142 0.000 2.975 576 H HA 0.121 4.677 4.556 0.000 0.000 0.303 576 H C -1.484 173.823 175.328 -0.034 0.000 1.023 576 H CA -0.908 55.166 56.048 0.043 0.000 1.473 576 H CB 1.103 30.888 29.762 0.039 0.000 1.498 576 H HN 0.355 nan 8.280 nan 0.000 0.549 577 P HA 0.056 nan 4.420 nan 0.000 0.253 577 P C -0.033 177.357 177.300 0.151 0.000 1.281 577 P CA 0.619 63.556 63.100 -0.273 0.000 0.792 577 P CB 0.386 31.295 31.700 -1.317 0.000 1.193 578 A N -0.938 122.079 122.820 0.327 0.000 2.456 578 A HA 0.170 4.490 4.320 0.000 0.000 0.237 578 A C 2.010 179.589 177.584 -0.009 0.000 1.217 578 A CA -0.056 52.065 52.037 0.141 0.000 0.962 578 A CB -0.272 18.798 19.000 0.117 0.000 1.079 578 A HN -0.040 nan 8.150 nan 0.000 0.536 579 K N 0.336 120.737 120.400 0.001 0.000 2.113 579 K HA -0.192 4.128 4.320 0.000 0.000 0.208 579 K C -0.159 176.397 176.600 -0.073 0.000 1.047 579 K CA 1.987 58.232 56.287 -0.070 0.000 0.928 579 K CB -0.034 32.471 32.500 0.009 0.000 0.716 579 K HN 0.459 nan 8.250 nan 0.000 0.446 580 D N -1.181 119.166 120.400 -0.089 0.000 2.599 580 D HA 0.068 4.708 4.640 0.000 0.000 0.249 580 D C -0.807 175.399 176.300 -0.156 0.000 1.313 580 D CA -0.164 53.764 54.000 -0.119 0.000 0.815 580 D CB 0.400 41.124 40.800 -0.127 0.000 1.077 580 D HN 0.136 nan 8.370 nan 0.000 0.492 581 N N 0.917 119.538 118.700 -0.131 0.000 2.716 581 N HA -0.263 4.477 4.740 0.000 0.000 0.250 581 N C 0.678 176.060 175.510 -0.214 0.000 1.033 581 N CA 0.406 53.386 53.050 -0.117 0.000 0.727 581 N CB -0.295 38.147 38.487 -0.074 0.000 0.950 581 N HN 0.242 nan 8.380 nan 0.000 0.541 582 R N -0.803 119.426 120.500 -0.452 0.000 2.148 582 R HA 0.011 4.351 4.340 0.000 0.000 0.223 582 R C 0.041 175.896 176.300 -0.742 0.000 1.088 582 R CA 1.321 56.919 56.100 -0.837 0.000 0.985 582 R CB 0.146 29.439 30.300 -1.679 0.000 0.880 582 R HN 0.384 nan 8.270 nan 0.000 0.451 583 W N 0.184 121.515 121.300 0.052 0.000 1.890 583 W HA 0.303 4.963 4.660 0.000 0.000 0.293 583 W C -2.477 174.111 176.519 0.114 0.000 0.895 583 W CA -2.293 55.103 57.345 0.086 0.000 1.968 583 W CB 0.644 30.153 29.460 0.082 0.000 2.198 583 W HN -0.055 nan 8.180 nan 0.000 0.401 584 P HA -0.215 nan 4.420 nan 0.000 0.216 584 P C 1.314 178.758 177.300 0.240 0.000 1.150 584 P CA 2.009 65.238 63.100 0.215 0.000 0.843 584 P CB 0.137 31.944 31.700 0.179 0.000 0.787 585 Y N -1.409 118.959 120.300 0.114 0.000 2.242 585 Y HA -0.132 4.418 4.550 0.000 0.000 0.291 585 Y C 2.303 178.273 175.900 0.117 0.000 1.137 585 Y CA 0.022 58.182 58.100 0.101 0.000 1.181 585 Y CB -0.824 37.694 38.460 0.097 0.000 0.989 585 Y HN -0.103 nan 8.280 nan 0.000 0.527 586 L N 0.588 122.012 121.223 0.334 0.000 2.093 586 L HA -0.164 4.176 4.340 0.000 0.000 0.208 586 L C 1.962 178.916 176.870 0.140 0.000 1.085 586 L CA 1.734 56.716 54.840 0.237 0.000 0.755 586 L CB -0.502 41.697 42.059 0.233 0.000 0.904 586 L HN 0.143 nan 8.230 nan 0.000 0.435 587 E N -0.670 119.609 120.200 0.131 0.000 2.110 587 E HA -0.192 4.158 4.350 0.000 0.000 0.193 587 E C 2.009 178.635 176.600 0.043 0.000 0.988 587 E CA 1.424 57.863 56.400 0.065 0.000 0.804 587 E CB -0.166 29.575 29.700 0.068 0.000 0.745 587 E HN 0.695 nan 8.360 nan 0.000 0.458 588 S N 0.140 115.869 115.700 0.049 0.000 2.607 588 S HA 0.042 4.512 4.470 0.000 0.000 0.224 588 S C 1.440 176.066 174.600 0.044 0.000 0.969 588 S CA 0.177 58.392 58.200 0.025 0.000 0.927 588 S CB 0.097 63.293 63.200 -0.006 0.000 0.772 588 S HN 0.159 nan 8.310 nan 0.000 0.533 589 R N 0.703 121.247 120.500 0.073 0.000 2.509 589 R HA 0.452 4.792 4.340 0.000 0.000 0.297 589 R C 0.264 176.625 176.300 0.103 0.000 0.951 589 R CA 0.008 56.164 56.100 0.095 0.000 1.103 589 R CB 0.339 30.716 30.300 0.128 0.000 1.283 589 R HN 0.577 nan 8.270 nan 0.000 0.534 590 I N -2.180 118.430 120.570 0.068 0.000 2.846 590 I HA 0.580 4.750 4.170 0.000 0.000 0.307 590 I C -0.940 175.184 176.117 0.012 0.000 1.053 590 I CA -0.882 60.448 61.300 0.049 0.000 1.050 590 I CB 2.601 40.597 38.000 -0.006 0.000 1.239 590 I HN -0.276 nan 8.210 nan 0.000 0.439 591 T N 3.595 118.157 114.554 0.013 0.000 2.809 591 T HA 0.545 4.896 4.350 0.000 0.000 0.284 591 T C -0.466 174.184 174.700 -0.083 0.000 0.992 591 T CA -0.470 61.595 62.100 -0.058 0.000 0.957 591 T CB 1.677 70.544 68.868 -0.002 0.000 0.942 591 T HN 0.427 nan 8.240 nan 0.000 0.439 592 V N 4.160 123.949 119.914 -0.208 0.000 2.384 592 V HA 0.526 4.646 4.120 0.000 0.000 0.287 592 V C -0.847 175.093 176.094 -0.257 0.000 1.020 592 V CA -0.849 61.360 62.300 -0.151 0.000 0.850 592 V CB 0.666 32.318 31.823 -0.285 0.000 0.987 592 V HN 0.785 nan 8.190 nan 0.000 0.436 593 F N 2.401 122.500 119.950 0.249 0.000 2.427 593 F HA 0.487 5.014 4.527 0.000 0.000 0.346 593 F C 0.750 176.674 175.800 0.207 0.000 1.120 593 F CA -0.549 57.567 58.000 0.193 0.000 1.033 593 F CB 1.357 40.497 39.000 0.233 0.000 1.126 593 F HN 0.471 nan 8.300 nan 0.000 0.462 594 E N 3.136 123.445 120.200 0.181 0.000 2.266 594 E HA 0.343 4.693 4.350 0.000 0.000 0.277 594 E C -1.328 175.249 176.600 -0.038 0.000 1.018 594 E CA -0.492 56.022 56.400 0.190 0.000 0.840 594 E CB 1.313 31.097 29.700 0.140 0.000 1.082 594 E HN 0.416 nan 8.360 nan 0.000 0.395 595 F N 3.286 123.254 119.950 0.030 0.000 2.443 595 F HA 0.226 4.753 4.527 0.000 0.000 0.369 595 F C -1.508 174.284 175.800 -0.014 0.000 1.090 595 F CA -1.705 56.267 58.000 -0.046 0.000 1.129 595 F CB 1.498 40.496 39.000 -0.003 0.000 1.367 595 F HN 0.380 nan 8.300 nan 0.000 0.465 596 P HA -0.018 nan 4.420 nan 0.000 0.230 596 P C -0.362 176.947 177.300 0.016 0.000 1.168 596 P CA 0.734 63.843 63.100 0.014 0.000 0.793 596 P CB 0.502 32.162 31.700 -0.066 0.000 0.851 597 N N 0.341 119.031 118.700 -0.018 0.000 2.399 597 N HA 0.377 5.117 4.740 0.000 0.000 0.295 597 N C -0.201 175.460 175.510 0.252 0.000 1.048 597 N CA -0.544 52.510 53.050 0.006 0.000 0.886 597 N CB 1.498 39.760 38.487 -0.375 0.000 1.185 597 N HN -0.033 nan 8.380 nan 0.000 0.487 598 A N 1.600 124.582 122.820 0.269 0.000 2.531 598 A HA 0.035 4.355 4.320 0.000 0.000 0.236 598 A C 0.067 177.916 177.584 0.441 0.000 1.062 598 A CA -0.103 52.133 52.037 0.330 0.000 0.760 598 A CB -0.418 18.737 19.000 0.259 0.000 0.995 598 A HN 0.614 nan 8.150 nan 0.000 0.501 599 F N 5.006 125.112 119.950 0.261 0.000 2.593 599 F HA 0.252 4.779 4.527 0.000 0.000 0.393 599 F C -1.545 174.183 175.800 -0.120 0.000 1.037 599 F CA -1.316 56.756 58.000 0.120 0.000 1.195 599 F CB 0.459 39.456 39.000 -0.004 0.000 1.034 599 F HN 0.374 nan 8.300 nan 0.000 0.552 600 P HA 0.266 nan 4.420 nan 0.000 0.284 600 P C -1.374 175.386 177.300 -0.899 0.000 1.253 600 P CA -0.058 62.658 63.100 -0.639 0.000 0.800 600 P CB 0.874 32.073 31.700 -0.834 0.000 0.961 601 F N 1.098 120.896 119.950 -0.253 0.000 2.563 601 F HA 0.275 4.802 4.527 0.000 0.000 0.316 601 F C 0.879 176.575 175.800 -0.173 0.000 1.076 601 F CA -0.383 57.501 58.000 -0.193 0.000 0.921 601 F CB 1.365 40.318 39.000 -0.079 0.000 1.209 601 F HN 0.271 nan 8.300 nan 0.000 0.462 602 D N 0.736 121.146 120.400 0.016 0.000 2.447 602 D HA 0.185 4.825 4.640 0.000 0.000 0.265 602 D C 0.652 176.958 176.300 0.011 0.000 1.250 602 D CA -0.454 53.529 54.000 -0.029 0.000 1.046 602 D CB 0.599 41.355 40.800 -0.073 0.000 1.095 602 D HN 0.483 nan 8.370 nan 0.000 0.555 603 K N -0.911 119.482 120.400 -0.012 0.000 2.218 603 K HA -0.103 4.217 4.320 0.000 0.000 0.205 603 K C 1.092 177.687 176.600 -0.009 0.000 1.046 603 K CA 1.144 57.425 56.287 -0.010 0.000 0.933 603 K CB -0.214 32.276 32.500 -0.016 0.000 0.728 603 K HN 0.332 nan 8.250 nan 0.000 0.454 604 N N -0.331 118.365 118.700 -0.007 0.000 2.398 604 N HA 0.001 4.741 4.740 0.000 0.000 0.188 604 N C 0.879 176.387 175.510 -0.004 0.000 1.122 604 N CA 0.995 54.041 53.050 -0.008 0.000 0.866 604 N CB 1.029 39.512 38.487 -0.007 0.000 0.970 604 N HN 0.377 nan 8.380 nan 0.000 0.462 605 G N 0.722 109.529 108.800 0.012 0.000 2.143 605 G HA2 -0.254 3.707 3.960 0.000 0.000 0.249 605 G HA3 -0.254 3.707 3.960 0.000 0.000 0.249 605 G C -0.096 174.869 174.900 0.109 0.000 0.981 605 G CA -0.291 44.806 45.100 -0.005 0.000 0.665 605 G HN 0.269 nan 8.290 nan 0.000 0.528 606 N N 1.655 120.434 118.700 0.132 0.000 2.524 606 N HA 0.425 5.165 4.740 0.000 0.000 0.283 606 N C -2.338 173.291 175.510 0.200 0.000 1.142 606 N CA -1.379 51.766 53.050 0.158 0.000 0.984 606 N CB 1.239 39.754 38.487 0.046 0.000 1.155 606 N HN 0.137 nan 8.380 nan 0.000 0.467 607 P HA -0.022 nan 4.420 nan 0.000 0.264 607 P C 0.920 177.978 177.300 -0.405 0.000 1.193 607 P CA -0.075 62.844 63.100 -0.302 0.000 0.763 607 P CB 0.816 32.452 31.700 -0.107 0.000 0.810 608 V N 2.910 122.400 119.914 -0.706 0.000 2.407 608 V HA -0.167 3.953 4.120 0.000 0.000 0.248 608 V C 0.515 176.064 176.094 -0.908 0.000 1.055 608 V CA 1.784 63.581 62.300 -0.838 0.000 1.049 608 V CB -1.145 29.998 31.823 -1.132 0.000 0.662 608 V HN 0.469 nan 8.190 nan 0.000 0.455 609 Y N -0.626 119.408 120.300 -0.444 0.000 2.350 609 Y HA 0.631 5.181 4.550 0.000 0.000 0.338 609 Y C -0.046 175.773 175.900 -0.134 0.000 0.961 609 Y CA -1.459 56.471 58.100 -0.283 0.000 1.100 609 Y CB 1.041 39.326 38.460 -0.293 0.000 1.179 609 Y HN 0.082 nan 8.280 nan 0.000 0.454 610 E N 3.475 123.744 120.200 0.116 0.000 2.158 610 E HA 0.565 4.915 4.350 0.000 0.000 0.271 610 E C -1.318 175.369 176.600 0.145 0.000 0.911 610 E CA -0.714 55.801 56.400 0.192 0.000 0.767 610 E CB 1.662 31.445 29.700 0.138 0.000 1.120 610 E HN 0.465 nan 8.360 nan 0.000 0.405 611 I N 4.082 124.763 120.570 0.185 0.000 2.362 611 I HA 0.279 4.449 4.170 0.000 0.000 0.289 611 I C -0.318 175.805 176.117 0.009 0.000 0.994 611 I CA -0.402 60.881 61.300 -0.028 0.000 1.158 611 I CB 0.879 38.832 38.000 -0.079 0.000 1.315 611 I HN 0.484 nan 8.210 nan 0.000 0.451 612 N N 2.386 121.119 118.700 0.056 0.000 3.204 612 N HA 0.370 5.110 4.740 0.000 0.000 0.285 612 N C 0.042 175.751 175.510 0.333 0.000 1.536 612 N CA -0.787 52.378 53.050 0.192 0.000 0.832 612 N CB 0.412 38.990 38.487 0.153 0.000 1.645 612 N HN 0.168 nan 8.380 nan 0.000 0.586 613 D N 0.034 120.660 120.400 0.378 0.000 2.104 613 D HA -0.108 4.532 4.640 0.000 0.000 0.194 613 D C 1.103 177.636 176.300 0.388 0.000 0.994 613 D CA 1.659 55.947 54.000 0.479 0.000 0.830 613 D CB -0.061 40.980 40.800 0.402 0.000 0.959 613 D HN 0.554 nan 8.370 nan 0.000 0.452 614 K N 0.107 120.662 120.400 0.257 0.000 2.057 614 K HA -0.094 4.226 4.320 0.000 0.000 0.207 614 K C 1.751 178.469 176.600 0.197 0.000 1.049 614 K CA 1.013 57.422 56.287 0.203 0.000 0.931 614 K CB 0.011 32.597 32.500 0.144 0.000 0.714 614 K HN 0.048 nan 8.250 nan 0.000 0.440 615 N N -0.246 118.548 118.700 0.156 0.000 2.216 615 N HA -0.122 4.618 4.740 0.000 0.000 0.183 615 N C 1.339 176.922 175.510 0.122 0.000 1.017 615 N CA 0.976 54.086 53.050 0.100 0.000 0.861 615 N CB -0.239 38.238 38.487 -0.017 0.000 0.986 615 N HN 0.295 nan 8.380 nan 0.000 0.428 616 W N 1.885 123.237 121.300 0.086 0.000 2.388 616 W HA -0.015 4.645 4.660 0.000 0.000 0.294 616 W C 2.397 178.894 176.519 -0.037 0.000 1.212 616 W CA 0.540 57.829 57.345 -0.094 0.000 1.271 616 W CB 0.008 29.135 29.460 -0.554 0.000 1.126 616 W HN 0.056 nan 8.180 nan 0.000 0.535 617 K N -0.087 120.501 120.400 0.313 0.000 2.032 617 K HA -0.231 4.089 4.320 0.000 0.000 0.209 617 K C 1.849 178.684 176.600 0.391 0.000 1.048 617 K CA 2.072 58.620 56.287 0.434 0.000 0.927 617 K CB -0.736 31.988 32.500 0.373 0.000 0.712 617 K HN 0.113 nan 8.250 nan 0.000 0.441 618 C N 0.412 119.898 119.300 0.310 0.000 2.429 618 C HA -0.105 4.355 4.460 0.000 0.000 0.277 618 C C 2.393 177.549 174.990 0.276 0.000 1.262 618 C CA 0.637 59.798 59.018 0.239 0.000 1.733 618 C CB -1.131 26.741 27.740 0.219 0.000 2.010 618 C HN 0.605 nan 8.230 nan 0.000 0.483 619 F N 0.585 120.713 119.950 0.297 0.000 2.120 619 F HA -0.178 4.349 4.527 0.000 0.000 0.300 619 F C 1.941 177.864 175.800 0.204 0.000 1.095 619 F CA 1.853 60.062 58.000 0.347 0.000 1.249 619 F CB -0.399 38.780 39.000 0.299 0.000 0.995 619 F HN 0.180 nan 8.300 nan 0.000 0.480 620 F N 0.767 121.049 119.950 0.553 0.000 2.206 620 F HA -0.081 4.446 4.527 0.000 0.000 0.298 620 F C 2.333 178.363 175.800 0.384 0.000 1.090 620 F CA 1.474 59.793 58.000 0.531 0.000 1.323 620 F CB -0.722 38.676 39.000 0.663 0.000 1.028 620 F HN -0.033 nan 8.300 nan 0.000 0.492 621 E N -0.031 120.390 120.200 0.369 0.000 2.085 621 E HA -0.224 4.126 4.350 0.000 0.000 0.194 621 E C 2.193 178.807 176.600 0.022 0.000 0.994 621 E CA 1.147 57.633 56.400 0.144 0.000 0.801 621 E CB -0.178 29.551 29.700 0.047 0.000 0.743 621 E HN 0.382 nan 8.360 nan 0.000 0.453 622 R N -0.154 120.246 120.500 -0.167 0.000 2.200 622 R HA -0.017 4.323 4.340 0.000 0.000 0.208 622 R C 1.879 177.968 176.300 -0.351 0.000 1.033 622 R CA 1.513 57.340 56.100 -0.456 0.000 1.000 622 R CB 0.197 29.807 30.300 -1.151 0.000 0.906 622 R HN 0.235 nan 8.270 nan 0.000 0.462 623 T N -3.786 110.647 114.554 -0.202 0.000 3.040 623 T HA -0.013 4.337 4.350 0.000 0.000 0.266 623 T C 1.267 176.018 174.700 0.085 0.000 1.005 623 T CA -0.664 61.372 62.100 -0.106 0.000 0.906 623 T CB -0.112 68.604 68.868 -0.255 0.000 1.082 623 T HN 0.297 nan 8.240 nan 0.000 0.531 624 W N 3.365 124.683 121.300 0.029 0.000 2.280 624 W HA -0.340 4.320 4.660 0.000 0.000 0.332 624 W C 2.189 178.768 176.519 0.100 0.000 1.300 624 W CA 2.856 60.279 57.345 0.130 0.000 1.274 624 W CB -0.749 28.785 29.460 0.124 0.000 1.141 624 W HN 0.533 nan 8.180 nan 0.000 0.474 625 S N 0.396 116.225 115.700 0.214 0.000 2.402 625 S HA -0.140 4.330 4.470 0.000 0.000 0.229 625 S C 1.762 176.370 174.600 0.014 0.000 1.021 625 S CA 1.128 59.390 58.200 0.104 0.000 0.974 625 S CB -0.696 62.592 63.200 0.146 0.000 0.800 625 S HN 0.347 nan 8.310 nan 0.000 0.484 626 R N 0.399 120.912 120.500 0.021 0.000 2.280 626 R HA 0.284 4.624 4.340 0.000 0.000 0.207 626 R C 1.416 177.705 176.300 -0.019 0.000 1.043 626 R CA 0.625 56.729 56.100 0.007 0.000 1.006 626 R CB -0.289 30.025 30.300 0.024 0.000 0.885 626 R HN 0.449 nan 8.270 nan 0.000 0.467 627 L N 0.140 121.329 121.223 -0.057 0.000 2.616 627 L HA 0.130 4.470 4.340 0.000 0.000 0.229 627 L C 0.064 176.864 176.870 -0.117 0.000 1.110 627 L CA 0.042 54.844 54.840 -0.063 0.000 0.884 627 L CB 0.103 42.153 42.059 -0.016 0.000 1.115 627 L HN 0.176 nan 8.230 nan 0.000 0.481 628 D N 0.000 120.304 120.400 -0.160 0.000 6.856 628 D HA 0.000 4.640 4.640 0.000 0.000 0.175 628 D CA 0.000 53.920 54.000 -0.134 0.000 0.868 628 D CB 0.000 40.670 40.800 -0.216 0.000 0.688 628 D HN 0.000 nan 8.370 nan 0.000 0.683