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 1nob_1_A DATA FIRST_RESID 403 DATA SEQUENCE TPYDPLTLWT TPDPPPNCSL IQELDAKLTL CLTKNGSIVN GIVSLVGVKG DATA SEQUENCE NLLNIQSTTT TVGVHLVFDE QGRLITSTPT ALVPQASWGY RQGQSVSTNT DATA SEQUENCE VTNGLGFMPN VSAYPRPNAS EAKSQMVSLT YLQGDTSKPI TMKVAFNGIT DATA SEQUENCE SLNGYSLTFM WSGLSNYINQ PFSTPSCSFS YITQE 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 403 T HA 0.000 nan 4.350 nan 0.000 0.228 403 T C 0.000 174.521 174.700 -0.298 0.000 1.109 403 T CA 0.000 61.923 62.100 -0.294 0.000 1.349 403 T CB 0.000 68.629 68.868 -0.399 0.000 0.612 404 P HA 0.111 nan 4.420 nan 0.000 0.215 404 P C 0.319 177.559 177.300 -0.099 0.000 1.157 404 P CA 0.610 63.658 63.100 -0.087 0.000 0.859 404 P CB -0.047 31.669 31.700 0.027 0.000 0.786 405 Y N -0.001 120.265 120.300 -0.057 0.000 2.260 405 Y HA 0.461 5.008 4.550 -0.004 0.000 0.339 405 Y C 0.038 175.854 175.900 -0.141 0.000 1.317 405 Y CA -1.588 56.465 58.100 -0.079 0.000 1.514 405 Y CB -0.189 38.243 38.460 -0.048 0.000 1.382 405 Y HN -0.265 nan 8.280 nan 0.000 0.581 406 D N 1.690 122.105 120.400 0.025 0.000 2.460 406 D HA 0.299 4.937 4.640 -0.004 0.000 0.232 406 D C -2.236 174.067 176.300 0.006 0.000 1.079 406 D CA -2.915 51.029 54.000 -0.094 0.000 0.864 406 D CB 1.187 41.913 40.800 -0.123 0.000 1.048 406 D HN 0.406 nan 8.370 nan 0.000 0.523 407 P HA 0.005 nan 4.420 nan 0.000 0.259 407 P C 0.528 177.913 177.300 0.141 0.000 1.307 407 P CA 0.304 63.312 63.100 -0.154 0.000 0.768 407 P CB 0.198 31.809 31.700 -0.148 0.000 1.199 408 L N -1.722 119.593 121.223 0.153 0.000 2.966 408 L HA 0.253 4.591 4.340 -0.004 0.000 0.262 408 L C 0.222 177.279 176.870 0.312 0.000 1.165 408 L CA 0.306 55.285 54.840 0.232 0.000 0.978 408 L CB 0.624 42.706 42.059 0.039 0.000 1.337 408 L HN -0.161 nan 8.230 nan 0.000 0.563 409 T N 1.172 115.830 114.554 0.174 0.000 2.881 409 T HA 0.561 4.908 4.350 -0.004 0.000 0.290 409 T C -0.633 173.938 174.700 -0.215 0.000 1.000 409 T CA -0.217 61.862 62.100 -0.034 0.000 0.978 409 T CB 2.320 71.040 68.868 -0.246 0.000 0.997 409 T HN -0.097 nan 8.240 nan 0.000 0.443 410 L N 4.720 125.722 121.223 -0.367 0.000 2.372 410 L HA 0.679 5.016 4.340 -0.004 0.000 0.273 410 L C -0.906 175.694 176.870 -0.449 0.000 0.989 410 L CA -0.813 53.643 54.840 -0.640 0.000 0.841 410 L CB 1.026 42.518 42.059 -0.946 0.000 1.225 410 L HN 0.696 nan 8.230 nan 0.000 0.414 411 W N 2.395 123.322 121.300 -0.622 0.000 3.429 411 W HA 0.613 5.271 4.660 -0.004 0.000 0.355 411 W C -0.038 176.366 176.519 -0.191 0.000 1.131 411 W CA -1.024 56.139 57.345 -0.305 0.000 1.031 411 W CB 0.550 29.962 29.460 -0.079 0.000 1.534 411 W HN 0.313 nan 8.180 nan 0.000 0.605 412 T N -1.386 113.175 114.554 0.012 0.000 3.296 412 T HA 0.385 4.733 4.350 -0.004 0.000 0.285 412 T C 0.358 174.719 174.700 -0.565 0.000 1.014 412 T CA 0.416 62.468 62.100 -0.081 0.000 0.920 412 T CB -1.321 67.634 68.868 0.145 0.000 1.143 412 T HN 1.456 nan 8.240 nan 0.000 0.522 413 T N -0.324 113.270 114.554 -1.601 0.000 0.541 413 T HA -0.116 4.232 4.350 -0.004 0.000 0.774 413 T C -1.742 172.244 174.700 -1.191 0.000 0.992 413 T CA 0.034 61.031 62.100 -1.838 0.000 4.077 413 T CB -1.559 66.876 68.868 -0.722 0.000 2.303 413 T HN 0.195 nan 8.240 nan 0.000 0.398 414 P HA 0.017 nan 4.420 nan 0.000 0.215 414 P C 0.521 177.695 177.300 -0.210 0.000 1.157 414 P CA 2.030 64.909 63.100 -0.369 0.000 0.863 414 P CB -0.119 31.488 31.700 -0.156 0.000 0.787 415 D N 0.607 120.892 120.400 -0.193 0.000 2.863 415 D HA 0.220 4.857 4.640 -0.004 0.000 0.323 415 D C -2.070 174.160 176.300 -0.117 0.000 1.286 415 D CA -2.373 51.555 54.000 -0.120 0.000 0.921 415 D CB -0.022 40.729 40.800 -0.081 0.000 1.024 415 D HN 0.126 nan 8.370 nan 0.000 0.505 416 P HA 0.285 nan 4.420 nan 0.000 0.275 416 P C -2.589 174.672 177.300 -0.065 0.000 1.228 416 P CA -1.096 61.945 63.100 -0.099 0.000 0.786 416 P CB 1.065 32.706 31.700 -0.099 0.000 0.927 417 P HA 0.277 nan 4.420 nan 0.000 0.277 417 P C -2.488 174.793 177.300 -0.033 0.000 1.276 417 P CA -1.629 61.448 63.100 -0.038 0.000 0.788 417 P CB -1.231 30.451 31.700 -0.030 0.000 1.114 418 P HA 0.028 nan 4.420 nan 0.000 0.261 418 P C -0.207 177.082 177.300 -0.019 0.000 1.203 418 P CA 0.537 63.623 63.100 -0.023 0.000 0.767 418 P CB -0.380 31.308 31.700 -0.019 0.000 0.785 419 N N 1.154 119.843 118.700 -0.018 0.000 2.200 419 N HA 0.118 4.856 4.740 -0.004 0.000 0.224 419 N C -0.837 174.663 175.510 -0.018 0.000 1.179 419 N CA -0.090 52.950 53.050 -0.016 0.000 0.877 419 N CB -0.108 38.373 38.487 -0.011 0.000 1.072 419 N HN 0.145 nan 8.380 nan 0.000 0.519 420 C N -0.378 118.914 119.300 -0.014 0.000 2.712 420 C HA 0.705 5.163 4.460 -0.004 0.000 0.308 420 C C -0.418 174.569 174.990 -0.006 0.000 1.201 420 C CA -0.707 58.305 59.018 -0.009 0.000 1.554 420 C CB 1.603 29.344 27.740 0.001 0.000 2.117 420 C HN 0.341 nan 8.230 nan 0.000 0.480 421 S N 2.141 117.838 115.700 -0.005 0.000 2.158 421 S HA 0.284 4.752 4.470 -0.004 0.000 0.160 421 S C 0.839 175.439 174.600 -0.001 0.000 1.693 421 S CA -0.434 57.764 58.200 -0.005 0.000 1.251 421 S CB 0.078 63.273 63.200 -0.008 0.000 1.153 421 S HN 0.606 nan 8.310 nan 0.000 0.439 422 L N 0.787 122.012 121.223 0.003 0.000 2.034 422 L HA 0.039 4.376 4.340 -0.004 0.000 0.203 422 L C 1.633 178.501 176.870 -0.004 0.000 1.074 422 L CA 1.048 55.891 54.840 0.005 0.000 0.748 422 L CB -0.389 41.673 42.059 0.006 0.000 0.905 422 L HN 0.481 nan 8.230 nan 0.000 0.439 423 I N -0.795 119.770 120.570 -0.008 0.000 2.556 423 I HA 0.005 4.172 4.170 -0.004 0.000 0.251 423 I C 1.120 177.232 176.117 -0.008 0.000 1.105 423 I CA 0.827 62.120 61.300 -0.012 0.000 1.436 423 I CB -0.621 37.370 38.000 -0.015 0.000 1.139 423 I HN 0.436 nan 8.210 nan 0.000 0.438 424 Q N 0.535 120.331 119.800 -0.006 0.000 2.605 424 Q HA 0.388 4.725 4.340 -0.004 0.000 0.296 424 Q C -0.476 175.520 176.000 -0.006 0.000 1.056 424 Q CA -0.791 55.008 55.803 -0.006 0.000 0.778 424 Q CB 1.797 30.532 28.738 -0.006 0.000 1.497 424 Q HN 0.107 nan 8.270 nan 0.000 0.443 425 E N 1.310 121.506 120.200 -0.007 0.000 2.529 425 E HA -0.009 4.338 4.350 -0.004 0.000 0.259 425 E C -0.379 176.216 176.600 -0.007 0.000 0.966 425 E CA 0.096 56.491 56.400 -0.007 0.000 0.937 425 E CB 0.083 29.778 29.700 -0.008 0.000 0.923 425 E HN 0.602 nan 8.360 nan 0.000 0.468 426 L N 4.208 125.427 121.223 -0.008 0.000 3.879 426 L HA -0.267 4.071 4.340 -0.004 0.000 0.481 426 L C 0.418 177.284 176.870 -0.007 0.000 1.232 426 L CA 0.652 55.487 54.840 -0.009 0.000 0.736 426 L CB -1.285 40.768 42.059 -0.010 0.000 1.511 426 L HN 0.692 nan 8.230 nan 0.000 0.830 427 D N -0.650 119.748 120.400 -0.004 0.000 2.369 427 D HA 0.397 5.035 4.640 -0.004 0.000 0.211 427 D C 0.620 176.923 176.300 0.004 0.000 1.077 427 D CA 0.778 54.778 54.000 -0.000 0.000 0.842 427 D CB 0.631 41.432 40.800 0.002 0.000 0.947 427 D HN 0.454 nan 8.370 nan 0.000 0.509 428 A N 0.112 122.932 122.820 0.001 0.000 2.547 428 A HA 0.536 4.853 4.320 -0.004 0.000 0.297 428 A C -1.118 176.457 177.584 -0.013 0.000 1.056 428 A CA -0.964 51.074 52.037 0.001 0.000 0.688 428 A CB 1.526 20.541 19.000 0.025 0.000 1.282 428 A HN -0.031 nan 8.150 nan 0.000 0.400 429 K N 1.031 121.412 120.400 -0.031 0.000 2.211 429 K HA 0.514 4.831 4.320 -0.004 0.000 0.275 429 K C -1.261 175.311 176.600 -0.046 0.000 1.024 429 K CA -0.509 55.754 56.287 -0.040 0.000 0.887 429 K CB 1.769 34.237 32.500 -0.053 0.000 1.084 429 K HN 0.483 nan 8.250 nan 0.000 0.463 430 L N 2.725 123.931 121.223 -0.028 0.000 2.294 430 L HA 0.311 4.648 4.340 -0.004 0.000 0.283 430 L C -0.941 175.928 176.870 -0.002 0.000 1.015 430 L CA 0.135 54.963 54.840 -0.020 0.000 0.831 430 L CB 1.651 43.708 42.059 -0.002 0.000 1.217 430 L HN 0.478 nan 8.230 nan 0.000 0.420 431 T N 6.399 120.949 114.554 -0.006 0.000 2.749 431 T HA 0.630 4.978 4.350 -0.004 0.000 0.287 431 T C -0.955 173.804 174.700 0.098 0.000 0.970 431 T CA -0.177 61.940 62.100 0.028 0.000 0.980 431 T CB 0.947 69.814 68.868 -0.002 0.000 0.924 431 T HN 0.476 nan 8.240 nan 0.000 0.456 432 L N 3.504 124.851 121.223 0.207 0.000 2.436 432 L HA 0.753 5.090 4.340 -0.004 0.000 0.268 432 L C -1.371 175.768 176.870 0.448 0.000 0.974 432 L CA -0.613 54.431 54.840 0.340 0.000 0.826 432 L CB 1.752 44.060 42.059 0.414 0.000 1.291 432 L HN 0.817 nan 8.230 nan 0.000 0.406 433 C N 6.333 125.882 119.300 0.415 0.000 2.397 433 C HA 0.698 5.156 4.460 -0.004 0.000 0.325 433 C C -1.031 174.130 174.990 0.285 0.000 1.201 433 C CA -0.722 58.514 59.018 0.363 0.000 1.377 433 C CB 0.262 28.201 27.740 0.333 0.000 2.038 433 C HN 0.813 nan 8.230 nan 0.000 0.457 434 L N 6.038 127.401 121.223 0.234 0.000 2.316 434 L HA 0.457 4.794 4.340 -0.004 0.000 0.280 434 L C 0.127 177.110 176.870 0.188 0.000 1.006 434 L CA 0.162 55.136 54.840 0.225 0.000 0.836 434 L CB 1.931 44.214 42.059 0.373 0.000 1.221 434 L HN 0.628 nan 8.230 nan 0.000 0.418 435 T N 2.658 117.281 114.554 0.116 0.000 2.794 435 T HA 0.239 4.587 4.350 -0.004 0.000 0.280 435 T C -0.236 174.499 174.700 0.058 0.000 0.987 435 T CA -0.546 61.617 62.100 0.105 0.000 0.993 435 T CB 1.652 70.524 68.868 0.007 0.000 0.939 435 T HN 0.345 nan 8.240 nan 0.000 0.449 436 K N 3.107 123.543 120.400 0.061 0.000 2.262 436 K HA 0.278 4.596 4.320 -0.004 0.000 0.282 436 K C -0.336 176.185 176.600 -0.130 0.000 1.066 436 K CA -0.493 55.705 56.287 -0.148 0.000 0.901 436 K CB 0.243 32.481 32.500 -0.438 0.000 1.089 436 K HN 0.453 nan 8.250 nan 0.000 0.476 437 N N 4.064 122.682 118.700 -0.136 0.000 2.898 437 N HA 0.245 4.983 4.740 -0.004 0.000 0.245 437 N C 0.092 175.533 175.510 -0.115 0.000 1.185 437 N CA 0.671 53.655 53.050 -0.110 0.000 0.879 437 N CB 0.823 39.254 38.487 -0.094 0.000 1.157 437 N HN 0.905 nan 8.380 nan 0.000 0.503 438 G N 1.297 110.025 108.800 -0.120 0.000 2.561 438 G HA2 -0.354 3.603 3.960 -0.004 0.000 0.289 438 G HA3 -0.354 3.603 3.960 -0.004 0.000 0.289 438 G C 0.855 175.683 174.900 -0.119 0.000 1.169 438 G CA 0.304 45.339 45.100 -0.108 0.000 0.980 438 G HN 0.598 nan 8.290 nan 0.000 0.550 439 S N 0.038 115.681 115.700 -0.095 0.000 2.607 439 S HA 0.371 4.839 4.470 -0.004 0.000 0.224 439 S C 0.988 175.533 174.600 -0.091 0.000 0.969 439 S CA 0.997 59.146 58.200 -0.086 0.000 0.927 439 S CB -0.469 62.693 63.200 -0.064 0.000 0.772 439 S HN 0.479 nan 8.310 nan 0.000 0.533 440 I N 0.722 121.219 120.570 -0.120 0.000 2.689 440 I HA 0.435 4.602 4.170 -0.004 0.000 0.299 440 I C -0.980 174.991 176.117 -0.243 0.000 1.059 440 I CA -0.980 60.223 61.300 -0.162 0.000 1.055 440 I CB 2.354 40.278 38.000 -0.126 0.000 1.243 440 I HN -0.221 nan 8.210 nan 0.000 0.425 441 V N 4.393 124.054 119.914 -0.421 0.000 2.513 441 V HA 0.378 4.496 4.120 -0.004 0.000 0.299 441 V C -0.363 175.454 176.094 -0.461 0.000 1.035 441 V CA -0.758 61.266 62.300 -0.461 0.000 0.889 441 V CB 1.965 33.380 31.823 -0.679 0.000 0.988 441 V HN 0.621 nan 8.190 nan 0.000 0.440 442 N N 3.493 122.014 118.700 -0.298 0.000 2.469 442 N HA 0.509 5.246 4.740 -0.004 0.000 0.253 442 N C -0.029 175.287 175.510 -0.323 0.000 0.970 442 N CA -0.025 52.857 53.050 -0.280 0.000 0.940 442 N CB 2.174 40.571 38.487 -0.150 0.000 1.128 442 N HN 0.862 nan 8.380 nan 0.000 0.503 443 G N 1.183 109.586 108.800 -0.662 0.000 2.453 443 G HA2 0.735 4.692 3.960 -0.004 0.000 0.323 443 G HA3 0.735 4.692 3.960 -0.004 0.000 0.323 443 G C -0.535 174.158 174.900 -0.346 0.000 1.198 443 G CA -0.486 44.200 45.100 -0.690 0.000 0.959 443 G HN 0.454 nan 8.290 nan 0.000 0.482 444 I N 1.478 122.184 120.570 0.227 0.000 2.439 444 I HA 0.288 4.455 4.170 -0.004 0.000 0.285 444 I C -0.497 175.880 176.117 0.433 0.000 1.021 444 I CA -0.899 60.622 61.300 0.368 0.000 1.091 444 I CB 1.917 40.041 38.000 0.206 0.000 1.242 444 I HN 0.245 nan 8.210 nan 0.000 0.439 445 V N 5.445 125.605 119.914 0.409 0.000 2.612 445 V HA 0.705 4.822 4.120 -0.004 0.000 0.301 445 V C -0.381 175.776 176.094 0.105 0.000 1.046 445 V CA 0.050 62.407 62.300 0.095 0.000 0.946 445 V CB 2.090 33.686 31.823 -0.377 0.000 1.003 445 V HN 0.777 nan 8.190 nan 0.000 0.459 446 S N 5.230 120.939 115.700 0.016 0.000 2.592 446 S HA 0.694 5.162 4.470 -0.004 0.000 0.275 446 S C -1.847 172.657 174.600 -0.159 0.000 1.169 446 S CA -0.494 57.667 58.200 -0.065 0.000 0.958 446 S CB 1.375 64.555 63.200 -0.033 0.000 1.095 446 S HN 0.913 nan 8.310 nan 0.000 0.471 447 L N 5.117 126.129 121.223 -0.351 0.000 2.455 447 L HA 0.911 5.248 4.340 -0.004 0.000 0.264 447 L C -1.407 175.207 176.870 -0.427 0.000 0.968 447 L CA -0.489 54.140 54.840 -0.351 0.000 0.827 447 L CB 1.881 43.685 42.059 -0.423 0.000 1.317 447 L HN 0.567 nan 8.230 nan 0.000 0.407 448 V N 3.986 123.749 119.914 -0.251 0.000 2.760 448 V HA 0.907 5.025 4.120 -0.004 0.000 0.309 448 V C -0.097 175.943 176.094 -0.089 0.000 1.077 448 V CA 0.158 62.314 62.300 -0.239 0.000 0.910 448 V CB 1.967 33.672 31.823 -0.197 0.000 1.008 448 V HN 0.942 nan 8.190 nan 0.000 0.424 449 G N 3.183 111.965 108.800 -0.029 0.000 2.377 449 G HA2 0.517 4.474 3.960 -0.004 0.000 0.299 449 G HA3 0.517 4.474 3.960 -0.004 0.000 0.299 449 G C 0.487 175.385 174.900 -0.004 0.000 1.150 449 G CA 0.186 45.307 45.100 0.036 0.000 0.847 449 G HN 1.628 nan 8.290 nan 0.000 0.501 450 V N -1.647 118.265 119.914 -0.002 0.000 3.480 450 V HA 0.503 4.621 4.120 -0.004 0.000 0.263 450 V C 0.463 176.554 176.094 -0.005 0.000 1.442 450 V CA 0.213 62.506 62.300 -0.011 0.000 1.053 450 V CB -0.344 31.468 31.823 -0.019 0.000 0.846 450 V HN 0.446 nan 8.190 nan 0.000 0.440 451 K N 0.668 121.069 120.400 0.001 0.000 2.426 451 K HA 0.654 4.971 4.320 -0.004 0.000 0.251 451 K C 0.411 177.013 176.600 0.004 0.000 0.941 451 K CA -0.142 56.145 56.287 0.001 0.000 0.808 451 K CB 2.206 34.704 32.500 -0.003 0.000 1.265 451 K HN 0.526 nan 8.250 nan 0.000 0.432 452 G N 2.019 110.821 108.800 0.003 0.000 2.575 452 G HA2 -0.344 3.614 3.960 -0.004 0.000 0.267 452 G HA3 -0.344 3.614 3.960 -0.004 0.000 0.267 452 G C 0.429 175.333 174.900 0.007 0.000 1.264 452 G CA 0.269 45.371 45.100 0.003 0.000 0.935 452 G HN 0.709 nan 8.290 nan 0.000 0.568 453 N N 0.121 118.823 118.700 0.003 0.000 2.405 453 N HA -0.096 4.642 4.740 -0.004 0.000 0.189 453 N C 2.230 177.748 175.510 0.013 0.000 1.021 453 N CA 1.430 54.482 53.050 0.004 0.000 0.891 453 N CB -0.309 38.173 38.487 -0.007 0.000 0.955 453 N HN 0.520 nan 8.380 nan 0.000 0.443 454 L N -0.051 121.184 121.223 0.020 0.000 2.362 454 L HA -0.035 4.302 4.340 -0.004 0.000 0.219 454 L C 1.738 178.659 176.870 0.085 0.000 1.134 454 L CA 0.547 55.421 54.840 0.057 0.000 0.807 454 L CB -0.176 41.924 42.059 0.069 0.000 0.927 454 L HN 0.159 nan 8.230 nan 0.000 0.447 455 L N -1.006 120.244 121.223 0.046 0.000 2.477 455 L HA 0.055 4.393 4.340 -0.004 0.000 0.220 455 L C -0.206 176.687 176.870 0.038 0.000 1.106 455 L CA 0.296 55.158 54.840 0.036 0.000 0.851 455 L CB 0.033 42.102 42.059 0.016 0.000 0.994 455 L HN 0.253 nan 8.230 nan 0.000 0.462 456 N N -0.008 118.715 118.700 0.040 0.000 2.609 456 N HA 0.345 5.082 4.740 -0.004 0.000 0.268 456 N C -0.775 174.760 175.510 0.042 0.000 1.106 456 N CA -0.247 52.826 53.050 0.039 0.000 0.823 456 N CB 1.428 39.930 38.487 0.026 0.000 1.263 456 N HN -0.027 nan 8.380 nan 0.000 0.533 457 I N 1.714 122.322 120.570 0.063 0.000 2.683 457 I HA -0.040 4.127 4.170 -0.004 0.000 0.286 457 I C 0.582 176.725 176.117 0.043 0.000 1.175 457 I CA 0.019 61.355 61.300 0.059 0.000 1.429 457 I CB 0.401 38.468 38.000 0.111 0.000 1.371 457 I HN 0.268 nan 8.210 nan 0.000 0.569 458 Q N 3.911 123.724 119.800 0.021 0.000 2.256 458 Q HA 0.147 4.484 4.340 -0.004 0.000 0.232 458 Q C 1.248 177.255 176.000 0.012 0.000 0.965 458 Q CA -0.199 55.612 55.803 0.013 0.000 0.908 458 Q CB 1.191 29.929 28.738 0.001 0.000 1.209 458 Q HN 0.790 nan 8.270 nan 0.000 0.489 459 S N -0.767 114.937 115.700 0.006 0.000 2.469 459 S HA -0.136 4.332 4.470 -0.004 0.000 0.238 459 S C 1.397 175.993 174.600 -0.007 0.000 0.998 459 S CA 1.563 59.763 58.200 -0.001 0.000 0.957 459 S CB -0.321 62.877 63.200 -0.004 0.000 0.764 459 S HN 0.741 nan 8.310 nan 0.000 0.514 460 T N -2.654 111.896 114.554 -0.007 0.000 3.001 460 T HA 0.167 4.514 4.350 -0.004 0.000 0.251 460 T C 0.578 175.269 174.700 -0.014 0.000 1.040 460 T CA -0.032 62.061 62.100 -0.011 0.000 0.985 460 T CB -0.388 68.473 68.868 -0.012 0.000 1.011 460 T HN 0.208 nan 8.240 nan 0.000 0.509 461 T N 2.830 117.376 114.554 -0.013 0.000 3.182 461 T HA 0.221 4.569 4.350 -0.004 0.000 0.274 461 T C 1.053 175.744 174.700 -0.015 0.000 0.997 461 T CA 0.167 62.252 62.100 -0.025 0.000 1.082 461 T CB 0.342 69.189 68.868 -0.036 0.000 1.005 461 T HN 0.294 nan 8.240 nan 0.000 0.688 462 T N 2.498 117.043 114.554 -0.014 0.000 3.037 462 T HA 0.139 4.487 4.350 -0.004 0.000 0.251 462 T C 0.583 175.286 174.700 0.005 0.000 1.079 462 T CA 0.402 62.504 62.100 0.003 0.000 1.067 462 T CB 0.318 69.183 68.868 -0.004 0.000 0.948 462 T HN 0.505 nan 8.240 nan 0.000 0.496 463 T N 0.943 115.481 114.554 -0.026 0.000 2.952 463 T HA 0.654 5.001 4.350 -0.004 0.000 0.305 463 T C -1.483 173.165 174.700 -0.087 0.000 1.064 463 T CA -0.518 61.564 62.100 -0.030 0.000 1.008 463 T CB 2.245 71.097 68.868 -0.026 0.000 1.078 463 T HN -0.121 nan 8.240 nan 0.000 0.459 464 V N 1.813 121.661 119.914 -0.110 0.000 2.638 464 V HA 0.952 5.070 4.120 -0.004 0.000 0.306 464 V C 0.269 176.399 176.094 0.061 0.000 1.052 464 V CA -0.325 61.859 62.300 -0.194 0.000 0.885 464 V CB 1.859 33.254 31.823 -0.712 0.000 0.999 464 V HN 1.172 nan 8.190 nan 0.000 0.424 465 G N 2.519 111.353 108.800 0.057 0.000 2.600 465 G HA2 0.783 4.740 3.960 -0.004 0.000 0.293 465 G HA3 0.783 4.740 3.960 -0.004 0.000 0.293 465 G C -1.478 173.448 174.900 0.043 0.000 1.408 465 G CA -0.044 45.129 45.100 0.122 0.000 0.782 465 G HN 1.318 nan 8.290 nan 0.000 0.482 466 V N -2.425 117.492 119.914 0.005 0.000 2.925 466 V HA 0.855 4.972 4.120 -0.004 0.000 0.311 466 V C -1.121 174.865 176.094 -0.180 0.000 1.104 466 V CA -1.198 61.090 62.300 -0.020 0.000 0.954 466 V CB 1.450 33.336 31.823 0.105 0.000 1.022 466 V HN 0.892 nan 8.190 nan 0.000 0.427 467 H N 3.103 122.182 119.070 0.014 0.000 2.529 467 H HA 0.857 5.410 4.556 -0.005 0.000 0.348 467 H C -0.801 174.480 175.328 -0.078 0.000 1.152 467 H CA -0.683 55.343 56.048 -0.036 0.000 1.202 467 H CB 2.003 31.723 29.762 -0.070 0.000 1.562 467 H HN 0.722 nan 8.280 nan 0.000 0.515 468 L N 2.759 123.987 121.223 0.008 0.000 2.404 468 L HA 0.424 4.761 4.340 -0.004 0.000 0.272 468 L C -1.078 175.604 176.870 -0.313 0.000 0.980 468 L CA -0.910 53.783 54.840 -0.245 0.000 0.836 468 L CB 1.740 43.637 42.059 -0.270 0.000 1.238 468 L HN 0.312 nan 8.230 nan 0.000 0.408 469 V N 3.306 122.988 119.914 -0.387 0.000 2.398 469 V HA 0.495 4.612 4.120 -0.004 0.000 0.286 469 V C -0.274 175.612 176.094 -0.347 0.000 1.026 469 V CA -0.317 61.847 62.300 -0.227 0.000 0.868 469 V CB 1.394 33.149 31.823 -0.114 0.000 0.982 469 V HN 0.368 nan 8.190 nan 0.000 0.443 470 F N 2.438 122.442 119.950 0.090 0.000 2.557 470 F HA 0.678 5.202 4.527 -0.005 0.000 0.336 470 F C 0.313 176.212 175.800 0.164 0.000 1.058 470 F CA -1.001 57.078 58.000 0.133 0.000 0.988 470 F CB 1.242 40.358 39.000 0.194 0.000 1.275 470 F HN 0.636 nan 8.300 nan 0.000 0.488 471 D N -1.768 118.855 120.400 0.371 0.000 2.449 471 D HA 0.224 4.861 4.640 -0.004 0.000 0.250 471 D C 0.705 177.204 176.300 0.331 0.000 1.050 471 D CA -0.637 53.523 54.000 0.267 0.000 1.024 471 D CB 0.324 41.223 40.800 0.164 0.000 1.218 471 D HN 0.730 nan 8.370 nan 0.000 0.566 472 E N -0.746 119.602 120.200 0.247 0.000 2.332 472 E HA -0.403 3.945 4.350 -0.004 0.000 0.223 472 E C 0.752 177.519 176.600 0.277 0.000 1.095 472 E CA 1.458 58.014 56.400 0.259 0.000 0.897 472 E CB -0.510 29.278 29.700 0.148 0.000 0.763 472 E HN 0.366 nan 8.360 nan 0.000 0.464 473 Q N -0.226 119.701 119.800 0.212 0.000 2.188 473 Q HA 0.188 4.525 4.340 -0.004 0.000 0.212 473 Q C 0.686 176.772 176.000 0.143 0.000 0.846 473 Q CA 0.544 56.441 55.803 0.156 0.000 0.989 473 Q CB 1.163 29.977 28.738 0.127 0.000 1.114 473 Q HN 0.539 nan 8.270 nan 0.000 0.488 474 G N 1.856 110.759 108.800 0.172 0.000 2.221 474 G HA2 -0.321 3.637 3.960 -0.004 0.000 0.265 474 G HA3 -0.321 3.637 3.960 -0.004 0.000 0.265 474 G C -0.092 174.986 174.900 0.298 0.000 1.041 474 G CA 0.191 45.365 45.100 0.125 0.000 0.807 474 G HN 0.251 nan 8.290 nan 0.000 0.502 475 R N -1.184 119.532 120.500 0.360 0.000 2.604 475 R HA 0.660 4.998 4.340 -0.004 0.000 0.287 475 R C 0.068 176.591 176.300 0.373 0.000 0.970 475 R CA -1.132 55.179 56.100 0.352 0.000 0.946 475 R CB 1.475 31.894 30.300 0.198 0.000 1.127 475 R HN 0.166 nan 8.270 nan 0.000 0.473 476 L N 3.331 124.717 121.223 0.272 0.000 2.367 476 L HA 0.264 4.602 4.340 -0.004 0.000 0.275 476 L C -0.635 176.181 176.870 -0.090 0.000 1.129 476 L CA 0.395 55.168 54.840 -0.112 0.000 0.839 476 L CB 0.514 42.378 42.059 -0.326 0.000 1.133 476 L HN 0.513 nan 8.230 nan 0.000 0.453 477 I N 4.798 125.272 120.570 -0.160 0.000 2.306 477 I HA 0.138 4.305 4.170 -0.004 0.000 0.288 477 I C 0.909 176.946 176.117 -0.133 0.000 1.036 477 I CA -0.267 60.976 61.300 -0.094 0.000 1.221 477 I CB 1.018 38.977 38.000 -0.067 0.000 1.385 477 I HN 0.727 nan 8.210 nan 0.000 0.472 478 T N 0.583 115.079 114.554 -0.097 0.000 3.400 478 T HA 0.020 4.368 4.350 -0.004 0.000 0.254 478 T C 0.710 175.365 174.700 -0.075 0.000 1.153 478 T CA -0.280 61.762 62.100 -0.096 0.000 1.012 478 T CB -0.690 68.142 68.868 -0.060 0.000 0.994 478 T HN 0.610 nan 8.240 nan 0.000 0.555 479 S N 0.065 115.721 115.700 -0.073 0.000 2.704 479 S HA 0.534 5.002 4.470 -0.004 0.000 0.305 479 S C -0.021 174.539 174.600 -0.067 0.000 1.107 479 S CA -0.834 57.331 58.200 -0.058 0.000 0.993 479 S CB 0.966 64.139 63.200 -0.044 0.000 1.110 479 S HN 0.193 nan 8.310 nan 0.000 0.534 480 T N 3.576 118.096 114.554 -0.056 0.000 2.939 480 T HA 0.151 4.499 4.350 -0.004 0.000 0.312 480 T C -1.259 173.393 174.700 -0.079 0.000 1.064 480 T CA -0.220 61.844 62.100 -0.061 0.000 1.136 480 T CB 0.078 68.915 68.868 -0.052 0.000 1.035 480 T HN 0.669 nan 8.240 nan 0.000 0.538 481 P HA 0.053 nan 4.420 nan 0.000 0.249 481 P C 0.021 177.294 177.300 -0.044 0.000 1.229 481 P CA -0.005 63.034 63.100 -0.101 0.000 0.788 481 P CB -0.027 31.532 31.700 -0.235 0.000 1.072 482 T N 1.429 115.939 114.554 -0.073 0.000 2.758 482 T HA 0.155 4.503 4.350 -0.004 0.000 0.281 482 T C 1.661 176.321 174.700 -0.066 0.000 0.963 482 T CA 0.507 62.552 62.100 -0.093 0.000 1.201 482 T CB 0.767 69.534 68.868 -0.167 0.000 0.906 482 T HN 0.077 nan 8.240 nan 0.000 0.528 483 A N 5.269 128.067 122.820 -0.036 0.000 1.859 483 A HA -0.032 4.285 4.320 -0.004 0.000 0.217 483 A C 1.233 178.782 177.584 -0.058 0.000 1.198 483 A CA 0.969 52.992 52.037 -0.024 0.000 0.629 483 A CB -0.629 18.372 19.000 0.000 0.000 0.830 483 A HN 0.795 nan 8.150 nan 0.000 0.446 484 L N 1.802 122.961 121.223 -0.108 0.000 2.700 484 L HA 0.064 4.401 4.340 -0.004 0.000 0.272 484 L C 0.547 177.364 176.870 -0.088 0.000 1.176 484 L CA -0.495 54.278 54.840 -0.111 0.000 0.961 484 L CB -0.185 41.759 42.059 -0.193 0.000 1.249 484 L HN 0.423 nan 8.230 nan 0.000 0.487 485 V N 3.632 123.515 119.914 -0.052 0.000 2.963 485 V HA 0.103 4.221 4.120 -0.004 0.000 0.306 485 V C -0.987 175.087 176.094 -0.034 0.000 1.077 485 V CA -1.128 61.149 62.300 -0.039 0.000 1.124 485 V CB 0.318 32.126 31.823 -0.024 0.000 0.987 485 V HN 0.630 nan 8.190 nan 0.000 0.487 486 P HA -0.291 nan 4.420 nan 0.000 0.218 486 P C 1.534 178.833 177.300 -0.001 0.000 1.154 486 P CA 2.395 65.485 63.100 -0.017 0.000 0.872 486 P CB -0.010 31.682 31.700 -0.013 0.000 0.790 487 Q N 0.208 120.008 119.800 -0.000 0.000 2.230 487 Q HA 0.012 4.350 4.340 -0.004 0.000 0.202 487 Q C 1.164 177.175 176.000 0.017 0.000 0.963 487 Q CA 0.722 56.530 55.803 0.008 0.000 0.866 487 Q CB -1.321 27.418 28.738 0.003 0.000 0.931 487 Q HN 0.121 nan 8.270 nan 0.000 0.452 488 A N 2.063 124.891 122.820 0.014 0.000 2.587 488 A HA 0.122 4.439 4.320 -0.004 0.000 0.235 488 A C 0.036 177.664 177.584 0.074 0.000 1.044 488 A CA 0.058 52.112 52.037 0.028 0.000 0.754 488 A CB 0.097 19.106 19.000 0.015 0.000 0.968 488 A HN 0.338 nan 8.150 nan 0.000 0.509 489 S N 2.902 118.646 115.700 0.073 0.000 2.533 489 S HA 0.364 4.832 4.470 -0.004 0.000 0.282 489 S C -0.463 174.279 174.600 0.236 0.000 1.304 489 S CA 0.128 58.388 58.200 0.101 0.000 1.063 489 S CB 0.079 63.293 63.200 0.023 0.000 0.881 489 S HN 0.753 nan 8.310 nan 0.000 0.493 490 W N 2.455 123.757 121.300 0.004 0.000 3.889 490 W HA 0.465 5.123 4.660 -0.004 0.000 0.310 490 W C -0.467 176.058 176.519 0.010 0.000 1.167 490 W CA -0.420 56.943 57.345 0.030 0.000 1.299 490 W CB 0.801 30.273 29.460 0.020 0.000 1.214 490 W HN 0.911 nan 8.180 nan 0.000 0.451 491 G N 2.992 111.457 108.800 -0.558 0.000 2.356 491 G HA2 0.278 4.235 3.960 -0.004 0.000 0.281 491 G HA3 0.278 4.235 3.960 -0.004 0.000 0.281 491 G C -2.111 172.497 174.900 -0.487 0.000 1.246 491 G CA -0.876 43.883 45.100 -0.567 0.000 0.889 491 G HN 0.206 nan 8.290 nan 0.000 0.486 492 Y N 1.278 121.400 120.300 -0.296 0.000 2.511 492 Y HA 0.416 4.963 4.550 -0.004 0.000 0.332 492 Y C 1.486 177.298 175.900 -0.148 0.000 1.177 492 Y CA -0.151 57.795 58.100 -0.255 0.000 1.422 492 Y CB 0.608 38.903 38.460 -0.275 0.000 1.271 492 Y HN 0.532 nan 8.280 nan 0.000 0.550 493 R N 3.346 123.762 120.500 -0.139 0.000 2.484 493 R HA 0.065 4.402 4.340 -0.004 0.000 0.293 493 R C -0.696 175.593 176.300 -0.018 0.000 1.023 493 R CA 0.007 55.893 56.100 -0.357 0.000 1.037 493 R CB 0.235 29.887 30.300 -1.081 0.000 0.951 493 R HN 0.835 nan 8.270 nan 0.000 0.418 494 Q N 4.180 124.069 119.800 0.148 0.000 2.294 494 Q HA 0.326 4.664 4.340 -0.004 0.000 0.264 494 Q C 0.015 176.118 176.000 0.172 0.000 0.992 494 Q CA 0.140 56.037 55.803 0.157 0.000 0.747 494 Q CB 1.610 30.463 28.738 0.193 0.000 1.262 494 Q HN 0.979 nan 8.270 nan 0.000 0.452 495 G N 2.765 111.630 108.800 0.110 0.000 2.622 495 G HA2 -0.341 3.617 3.960 -0.004 0.000 0.307 495 G HA3 -0.341 3.617 3.960 -0.004 0.000 0.307 495 G C 0.317 175.369 174.900 0.254 0.000 1.226 495 G CA 0.472 45.650 45.100 0.129 0.000 0.997 495 G HN 0.606 nan 8.290 nan 0.000 0.551 496 Q N 0.405 120.365 119.800 0.266 0.000 2.247 496 Q HA 0.392 4.730 4.340 -0.004 0.000 0.204 496 Q C 1.485 177.653 176.000 0.280 0.000 0.872 496 Q CA 0.902 56.910 55.803 0.341 0.000 0.951 496 Q CB 0.864 29.699 28.738 0.161 0.000 1.099 496 Q HN 0.515 nan 8.270 nan 0.000 0.501 497 S N -1.058 114.825 115.700 0.305 0.000 3.124 497 S HA 0.644 5.112 4.470 -0.004 0.000 0.234 497 S C -0.419 174.404 174.600 0.371 0.000 1.045 497 S CA -0.525 57.796 58.200 0.202 0.000 1.200 497 S CB 0.851 64.125 63.200 0.125 0.000 1.186 497 S HN -0.061 nan 8.310 nan 0.000 0.617 498 V N 1.060 121.116 119.914 0.237 0.000 2.971 498 V HA 0.551 4.669 4.120 -0.004 0.000 0.309 498 V C -0.080 176.093 176.094 0.133 0.000 1.130 498 V CA -0.800 61.642 62.300 0.235 0.000 0.964 498 V CB 1.635 33.549 31.823 0.152 0.000 1.029 498 V HN 0.807 nan 8.190 nan 0.000 0.427 499 S N 1.444 117.207 115.700 0.105 0.000 2.600 499 S HA 0.210 4.677 4.470 -0.004 0.000 0.265 499 S C 1.124 175.727 174.600 0.004 0.000 1.325 499 S CA 0.336 58.567 58.200 0.051 0.000 1.002 499 S CB 1.208 64.380 63.200 -0.045 0.000 0.921 499 S HN 0.875 nan 8.310 nan 0.000 0.554 500 T N 2.641 117.197 114.554 0.004 0.000 3.057 500 T HA 0.139 4.486 4.350 -0.004 0.000 0.254 500 T C 0.446 175.134 174.700 -0.020 0.000 1.094 500 T CA -0.144 61.957 62.100 0.002 0.000 1.088 500 T CB -0.258 68.623 68.868 0.022 0.000 0.934 500 T HN 0.531 nan 8.240 nan 0.000 0.497 501 N N 3.908 122.579 118.700 -0.049 0.000 2.412 501 N HA 0.017 4.755 4.740 -0.004 0.000 0.258 501 N C 0.434 175.920 175.510 -0.042 0.000 1.236 501 N CA 0.476 53.502 53.050 -0.041 0.000 0.882 501 N CB 0.723 39.134 38.487 -0.126 0.000 1.066 501 N HN 0.436 nan 8.380 nan 0.000 0.465 502 T N -1.644 112.906 114.554 -0.006 0.000 2.916 502 T HA 0.143 4.490 4.350 -0.004 0.000 0.303 502 T C 0.616 175.303 174.700 -0.021 0.000 1.025 502 T CA -0.883 61.204 62.100 -0.022 0.000 1.142 502 T CB 0.388 69.269 68.868 0.022 0.000 0.947 502 T HN 0.141 nan 8.240 nan 0.000 0.544 503 V N 4.776 124.593 119.914 -0.161 0.000 2.458 503 V HA 0.125 4.242 4.120 -0.004 0.000 0.287 503 V C 1.797 177.950 176.094 0.098 0.000 1.009 503 V CA 0.623 62.805 62.300 -0.197 0.000 1.091 503 V CB -0.097 31.536 31.823 -0.316 0.000 0.960 503 V HN 1.201 nan 8.190 nan 0.000 0.476 504 T N -0.125 114.584 114.554 0.259 0.000 3.105 504 T HA 0.108 4.455 4.350 -0.004 0.000 0.253 504 T C 0.587 175.409 174.700 0.203 0.000 1.047 504 T CA 0.203 62.421 62.100 0.198 0.000 0.944 504 T CB -0.425 68.551 68.868 0.180 0.000 1.016 504 T HN 0.753 nan 8.240 nan 0.000 0.544 505 N N -0.483 118.382 118.700 0.275 0.000 2.545 505 N HA 0.270 5.008 4.740 -0.004 0.000 0.283 505 N C 1.392 177.080 175.510 0.297 0.000 1.596 505 N CA -0.199 52.993 53.050 0.237 0.000 0.862 505 N CB -0.276 38.348 38.487 0.228 0.000 1.422 505 N HN 0.158 nan 8.380 nan 0.000 0.489 506 G N 0.928 109.875 108.800 0.245 0.000 2.503 506 G HA2 -0.256 3.702 3.960 -0.004 0.000 0.221 506 G HA3 -0.256 3.702 3.960 -0.004 0.000 0.221 506 G C 1.192 176.176 174.900 0.140 0.000 1.131 506 G CA 0.932 46.173 45.100 0.235 0.000 0.756 506 G HN 0.355 nan 8.290 nan 0.000 0.572 507 L N 0.739 121.966 121.223 0.006 0.000 2.187 507 L HA -0.015 4.323 4.340 -0.004 0.000 0.213 507 L C 2.985 179.773 176.870 -0.137 0.000 1.100 507 L CA 0.777 55.526 54.840 -0.152 0.000 0.765 507 L CB -0.518 41.475 42.059 -0.110 0.000 0.904 507 L HN 0.330 nan 8.230 nan 0.000 0.437 508 G N -1.064 107.662 108.800 -0.124 0.000 2.679 508 G HA2 -0.154 3.803 3.960 -0.004 0.000 0.212 508 G HA3 -0.154 3.803 3.960 -0.004 0.000 0.212 508 G C 1.045 175.662 174.900 -0.472 0.000 1.137 508 G CA 0.139 45.054 45.100 -0.308 0.000 0.787 508 G HN 0.332 nan 8.290 nan 0.000 0.534 509 F N -0.501 119.430 119.950 -0.032 0.000 2.706 509 F HA 0.461 4.985 4.527 -0.005 0.000 0.308 509 F C 1.124 176.945 175.800 0.034 0.000 1.095 509 F CA -0.474 57.543 58.000 0.029 0.000 1.244 509 F CB 0.252 39.262 39.000 0.016 0.000 1.063 509 F HN -0.088 nan 8.300 nan 0.000 0.582 510 M N 1.537 121.123 119.600 -0.024 0.000 2.255 510 M HA 0.273 4.751 4.480 -0.004 0.000 0.336 510 M C -2.489 173.764 176.300 -0.077 0.000 1.135 510 M CA -2.573 52.585 55.300 -0.237 0.000 1.145 510 M CB -0.132 32.022 32.600 -0.743 0.000 1.473 510 M HN -0.270 nan 8.290 nan 0.000 0.462 511 P HA 0.069 nan 4.420 nan 0.000 0.276 511 P C -0.226 177.194 177.300 0.201 0.000 1.243 511 P CA -0.268 62.806 63.100 -0.043 0.000 0.768 511 P CB 0.228 31.838 31.700 -0.151 0.000 0.856 512 N N 3.046 121.837 118.700 0.152 0.000 2.411 512 N HA -0.054 4.683 4.740 -0.004 0.000 0.265 512 N C 1.235 176.771 175.510 0.043 0.000 1.266 512 N CA 0.198 53.269 53.050 0.034 0.000 0.889 512 N CB 0.799 39.213 38.487 -0.122 0.000 1.069 512 N HN 0.154 nan 8.380 nan 0.000 0.476 513 V N 1.591 121.592 119.914 0.145 0.000 2.970 513 V HA -0.065 4.052 4.120 -0.004 0.000 0.260 513 V C 2.116 178.213 176.094 0.005 0.000 1.100 513 V CA 1.356 63.718 62.300 0.104 0.000 1.122 513 V CB -0.285 31.589 31.823 0.086 0.000 0.721 513 V HN 0.572 nan 8.190 nan 0.000 0.483 514 S N 0.301 115.974 115.700 -0.045 0.000 2.425 514 S HA 0.164 4.631 4.470 -0.004 0.000 0.225 514 S C 2.100 176.611 174.600 -0.147 0.000 1.024 514 S CA 1.220 59.378 58.200 -0.071 0.000 0.951 514 S CB -0.184 62.979 63.200 -0.061 0.000 0.796 514 S HN 0.862 nan 8.310 nan 0.000 0.498 515 A N 0.094 122.726 122.820 -0.314 0.000 1.898 515 A HA 0.191 4.509 4.320 -0.004 0.000 0.214 515 A C 0.092 177.351 177.584 -0.541 0.000 1.183 515 A CA 0.745 52.435 52.037 -0.578 0.000 0.622 515 A CB -0.337 18.018 19.000 -1.074 0.000 0.824 515 A HN 0.575 nan 8.150 nan 0.000 0.444 516 Y N -0.211 120.112 120.300 0.039 0.000 2.863 516 Y HA 0.446 4.994 4.550 -0.004 0.000 0.348 516 Y C -2.843 173.095 175.900 0.063 0.000 1.028 516 Y CA -3.939 54.207 58.100 0.077 0.000 1.213 516 Y CB -0.232 38.308 38.460 0.133 0.000 1.120 516 Y HN 0.093 nan 8.280 nan 0.000 0.598 517 P HA 0.142 nan 4.420 nan 0.000 0.268 517 P C 0.763 178.103 177.300 0.068 0.000 1.208 517 P CA -0.062 63.080 63.100 0.070 0.000 0.777 517 P CB 1.083 32.809 31.700 0.043 0.000 0.875 518 R N 3.489 124.005 120.500 0.026 0.000 2.062 518 R HA -0.036 4.301 4.340 -0.004 0.000 0.229 518 R C -0.662 175.643 176.300 0.007 0.000 1.128 518 R CA 1.541 57.646 56.100 0.008 0.000 0.960 518 R CB -1.752 28.532 30.300 -0.026 0.000 0.855 518 R HN 0.575 nan 8.270 nan 0.000 0.432 519 P HA 0.068 nan 4.420 nan 0.000 0.259 519 P C -0.961 176.345 177.300 0.011 0.000 1.480 519 P CA 0.771 63.872 63.100 0.001 0.000 0.842 519 P CB -0.028 31.670 31.700 -0.002 0.000 1.513 520 N N -0.726 117.989 118.700 0.024 0.000 2.232 520 N HA 0.200 4.937 4.740 -0.004 0.000 0.240 520 N C 1.347 176.882 175.510 0.042 0.000 1.307 520 N CA -0.013 53.058 53.050 0.035 0.000 0.859 520 N CB 0.043 38.561 38.487 0.050 0.000 1.260 520 N HN -0.078 nan 8.380 nan 0.000 0.501 521 A N 0.039 122.874 122.820 0.026 0.000 1.986 521 A HA -0.173 4.145 4.320 -0.004 0.000 0.220 521 A C 2.060 179.639 177.584 -0.008 0.000 1.171 521 A CA 1.877 53.919 52.037 0.008 0.000 0.640 521 A CB -0.468 18.523 19.000 -0.016 0.000 0.811 521 A HN 0.254 nan 8.150 nan 0.000 0.451 522 S N 0.007 115.705 115.700 -0.003 0.000 2.428 522 S HA -0.019 4.448 4.470 -0.004 0.000 0.230 522 S C 0.537 175.140 174.600 0.005 0.000 1.014 522 S CA 0.177 58.372 58.200 -0.009 0.000 0.957 522 S CB -0.172 63.024 63.200 -0.007 0.000 0.784 522 S HN 0.588 nan 8.310 nan 0.000 0.499 523 E N 1.593 121.808 120.200 0.026 0.000 2.480 523 E HA 0.115 4.463 4.350 -0.004 0.000 0.258 523 E C 1.205 177.838 176.600 0.054 0.000 0.984 523 E CA 0.171 56.597 56.400 0.043 0.000 0.930 523 E CB 0.363 30.100 29.700 0.062 0.000 0.936 523 E HN 0.251 nan 8.360 nan 0.000 0.466 524 A N 5.059 127.907 122.820 0.047 0.000 1.940 524 A HA -0.320 3.997 4.320 -0.004 0.000 0.221 524 A C 2.030 179.670 177.584 0.093 0.000 1.190 524 A CA 2.295 54.363 52.037 0.052 0.000 0.647 524 A CB -0.345 18.683 19.000 0.046 0.000 0.821 524 A HN 0.634 nan 8.150 nan 0.000 0.457 525 K N -0.352 120.125 120.400 0.129 0.000 2.097 525 K HA -0.068 4.249 4.320 -0.004 0.000 0.206 525 K C 1.451 178.247 176.600 0.326 0.000 1.049 525 K CA 1.421 57.834 56.287 0.211 0.000 0.933 525 K CB -0.173 32.444 32.500 0.194 0.000 0.717 525 K HN 0.403 nan 8.250 nan 0.000 0.442 526 S N 0.896 116.758 115.700 0.271 0.000 2.803 526 S HA 0.026 4.494 4.470 -0.004 0.000 0.226 526 S C -0.471 174.168 174.600 0.065 0.000 0.962 526 S CA 0.359 58.726 58.200 0.278 0.000 0.968 526 S CB -0.038 63.278 63.200 0.192 0.000 0.786 526 S HN 0.326 nan 8.310 nan 0.000 0.527 527 Q N 0.531 120.365 119.800 0.056 0.000 2.315 527 Q HA 0.524 4.861 4.340 -0.004 0.000 0.273 527 Q C -1.085 174.922 176.000 0.012 0.000 1.053 527 Q CA -0.132 55.605 55.803 -0.110 0.000 0.817 527 Q CB 2.388 31.062 28.738 -0.106 0.000 1.326 527 Q HN 0.258 nan 8.270 nan 0.000 0.423 528 M N 3.090 122.663 119.600 -0.045 0.000 2.181 528 M HA 0.595 5.073 4.480 -0.004 0.000 0.323 528 M C -1.783 174.513 176.300 -0.007 0.000 1.004 528 M CA -0.710 54.642 55.300 0.086 0.000 0.941 528 M CB 1.197 33.955 32.600 0.263 0.000 1.579 528 M HN 0.462 nan 8.290 nan 0.000 0.427 529 V N 3.400 123.324 119.914 0.017 0.000 2.823 529 V HA 0.840 4.958 4.120 -0.004 0.000 0.312 529 V C -0.604 175.505 176.094 0.025 0.000 1.072 529 V CA -0.555 61.740 62.300 -0.010 0.000 0.937 529 V CB 2.092 33.898 31.823 -0.028 0.000 1.013 529 V HN 0.969 nan 8.190 nan 0.000 0.430 530 S N 3.089 118.800 115.700 0.019 0.000 2.596 530 S HA 0.779 5.246 4.470 -0.004 0.000 0.270 530 S C -1.387 173.224 174.600 0.019 0.000 1.155 530 S CA -0.757 57.466 58.200 0.039 0.000 0.827 530 S CB 1.893 65.140 63.200 0.079 0.000 1.130 530 S HN 0.731 nan 8.310 nan 0.000 0.467 531 L N 1.768 122.995 121.223 0.007 0.000 2.292 531 L HA 0.808 5.145 4.340 -0.004 0.000 0.284 531 L C 0.148 176.960 176.870 -0.097 0.000 1.065 531 L CA 0.838 55.639 54.840 -0.065 0.000 0.806 531 L CB 1.245 43.257 42.059 -0.077 0.000 1.175 531 L HN 1.093 nan 8.230 nan 0.000 0.431 532 T N 3.013 117.454 114.554 -0.189 0.000 2.696 532 T HA 0.611 4.958 4.350 -0.004 0.000 0.291 532 T C -1.778 172.682 174.700 -0.399 0.000 1.095 532 T CA -0.340 61.683 62.100 -0.129 0.000 1.026 532 T CB 0.721 69.661 68.868 0.121 0.000 1.390 532 T HN 0.304 nan 8.240 nan 0.000 0.513 533 Y N 1.062 121.397 120.300 0.058 0.000 2.361 533 Y HA 0.569 5.117 4.550 -0.004 0.000 0.337 533 Y C -0.199 175.655 175.900 -0.077 0.000 0.965 533 Y CA -1.163 56.939 58.100 0.004 0.000 1.091 533 Y CB 1.386 39.841 38.460 -0.007 0.000 1.182 533 Y HN 0.486 nan 8.280 nan 0.000 0.450 534 L N 4.679 125.889 121.223 -0.021 0.000 2.660 534 L HA -0.010 4.328 4.340 -0.004 0.000 0.272 534 L C 0.602 177.360 176.870 -0.186 0.000 1.194 534 L CA 0.936 55.666 54.840 -0.183 0.000 0.945 534 L CB -0.309 41.529 42.059 -0.368 0.000 1.212 534 L HN 0.921 nan 8.230 nan 0.000 0.490 535 Q N 3.155 122.814 119.800 -0.234 0.000 2.324 535 Q HA -0.230 4.107 4.340 -0.004 0.000 0.200 535 Q C 1.000 176.928 176.000 -0.119 0.000 0.645 535 Q CA 1.007 56.693 55.803 -0.195 0.000 1.377 535 Q CB -2.021 26.615 28.738 -0.171 0.000 1.486 535 Q HN 1.391 nan 8.270 nan 0.000 0.796 536 G N 0.744 109.507 108.800 -0.061 0.000 2.149 536 G HA2 -0.273 3.684 3.960 -0.004 0.000 0.235 536 G HA3 -0.273 3.684 3.960 -0.004 0.000 0.235 536 G C -0.545 174.323 174.900 -0.053 0.000 1.018 536 G CA 0.158 45.247 45.100 -0.018 0.000 0.728 536 G HN 0.365 nan 8.290 nan 0.000 0.508 537 D N 0.988 121.366 120.400 -0.037 0.000 2.359 537 D HA 0.443 5.081 4.640 -0.004 0.000 0.230 537 D C 1.871 178.116 176.300 -0.093 0.000 1.118 537 D CA 0.306 54.265 54.000 -0.068 0.000 0.844 537 D CB 0.659 41.427 40.800 -0.054 0.000 1.059 537 D HN 0.251 nan 8.370 nan 0.000 0.493 538 T N 0.183 114.568 114.554 -0.282 0.000 3.202 538 T HA -0.125 4.223 4.350 -0.004 0.000 0.267 538 T C 1.237 175.871 174.700 -0.111 0.000 1.183 538 T CA 0.978 62.754 62.100 -0.539 0.000 1.055 538 T CB -0.329 68.272 68.868 -0.445 0.000 0.898 538 T HN 0.261 nan 8.240 nan 0.000 0.555 539 S N -0.537 115.196 115.700 0.054 0.000 2.578 539 S HA 0.302 4.770 4.470 -0.004 0.000 0.228 539 S C 0.583 175.323 174.600 0.232 0.000 1.022 539 S CA -0.793 57.489 58.200 0.137 0.000 0.967 539 S CB 0.047 63.294 63.200 0.079 0.000 0.914 539 S HN 0.475 nan 8.310 nan 0.000 0.515 540 K N 3.421 123.967 120.400 0.243 0.000 2.901 540 K HA 0.346 4.663 4.320 -0.004 0.000 0.199 540 K C -2.897 173.834 176.600 0.219 0.000 1.140 540 K CA -2.050 54.332 56.287 0.159 0.000 1.030 540 K CB 0.989 33.335 32.500 -0.256 0.000 1.437 540 K HN 0.362 nan 8.250 nan 0.000 0.552 541 P HA 0.101 nan 4.420 nan 0.000 0.269 541 P C -0.110 177.210 177.300 0.034 0.000 1.209 541 P CA 0.098 63.122 63.100 -0.126 0.000 0.776 541 P CB 0.903 32.527 31.700 -0.127 0.000 0.876 542 I N -1.960 118.562 120.570 -0.080 0.000 3.395 542 I HA 0.639 4.807 4.170 -0.004 0.000 0.318 542 I C -0.928 175.205 176.117 0.026 0.000 1.262 542 I CA -1.092 60.255 61.300 0.078 0.000 0.910 542 I CB 2.034 40.151 38.000 0.195 0.000 1.329 542 I HN 0.311 nan 8.210 nan 0.000 0.485 543 T N -0.283 114.324 114.554 0.088 0.000 2.924 543 T HA 0.693 5.041 4.350 -0.004 0.000 0.291 543 T C -0.718 174.009 174.700 0.045 0.000 1.045 543 T CA -0.675 61.451 62.100 0.043 0.000 1.015 543 T CB 2.216 71.086 68.868 0.004 0.000 1.103 543 T HN 0.798 nan 8.240 nan 0.000 0.496 544 M N 2.082 121.657 119.600 -0.040 0.000 2.259 544 M HA 0.540 5.018 4.480 -0.004 0.000 0.304 544 M C -1.286 174.869 176.300 -0.243 0.000 1.019 544 M CA -0.654 54.499 55.300 -0.245 0.000 0.922 544 M CB 1.724 34.210 32.600 -0.190 0.000 1.600 544 M HN 0.826 nan 8.290 nan 0.000 0.433 545 K N 4.184 124.371 120.400 -0.355 0.000 2.292 545 K HA 0.673 4.991 4.320 -0.004 0.000 0.257 545 K C -1.977 174.336 176.600 -0.479 0.000 0.940 545 K CA -0.673 55.420 56.287 -0.324 0.000 0.811 545 K CB 1.861 34.202 32.500 -0.264 0.000 1.120 545 K HN 0.593 nan 8.250 nan 0.000 0.428 546 V N 3.463 123.060 119.914 -0.528 0.000 2.350 546 V HA 0.522 4.640 4.120 -0.004 0.000 0.285 546 V C -0.420 175.044 176.094 -1.050 0.000 1.014 546 V CA -0.841 60.944 62.300 -0.858 0.000 0.831 546 V CB 1.084 32.468 31.823 -0.731 0.000 1.000 546 V HN 0.918 nan 8.190 nan 0.000 0.433 547 A N 5.133 127.374 122.820 -0.966 0.000 2.312 547 A HA 0.911 5.228 4.320 -0.004 0.000 0.326 547 A C -0.974 176.057 177.584 -0.923 0.000 1.172 547 A CA -0.334 51.209 52.037 -0.823 0.000 0.821 547 A CB 0.576 19.317 19.000 -0.432 0.000 1.166 547 A HN 0.603 nan 8.150 nan 0.000 0.493 548 F N 1.851 121.627 119.950 -0.290 0.000 2.411 548 F HA 0.364 4.889 4.527 -0.003 0.000 0.352 548 F C 0.680 176.431 175.800 -0.080 0.000 1.123 548 F CA -0.792 57.037 58.000 -0.285 0.000 1.044 548 F CB 0.819 39.445 39.000 -0.624 0.000 1.135 548 F HN 0.636 nan 8.300 nan 0.000 0.461 549 N N 1.470 120.244 118.700 0.122 0.000 2.738 549 N HA -0.166 4.572 4.740 -0.004 0.000 0.249 549 N C 1.030 176.565 175.510 0.042 0.000 1.047 549 N CA 0.842 53.957 53.050 0.108 0.000 0.707 549 N CB -1.030 37.545 38.487 0.147 0.000 0.937 549 N HN 0.985 nan 8.380 nan 0.000 0.545 550 G N -0.592 108.207 108.800 -0.001 0.000 2.838 550 G HA2 0.272 4.229 3.960 -0.004 0.000 0.210 550 G HA3 0.272 4.229 3.960 -0.004 0.000 0.210 550 G C 0.662 175.544 174.900 -0.030 0.000 1.153 550 G CA 0.130 45.217 45.100 -0.022 0.000 0.778 550 G HN 0.470 nan 8.290 nan 0.000 0.539 551 I N 2.132 122.686 120.570 -0.027 0.000 2.719 551 I HA 0.311 4.479 4.170 -0.004 0.000 0.275 551 I C 0.019 176.108 176.117 -0.047 0.000 1.228 551 I CA -0.401 60.856 61.300 -0.072 0.000 1.035 551 I CB 0.766 38.665 38.000 -0.169 0.000 1.286 551 I HN 0.121 nan 8.210 nan 0.000 0.531 552 T N 0.393 114.924 114.554 -0.039 0.000 2.718 552 T HA 0.499 4.847 4.350 -0.004 0.000 0.267 552 T C 0.222 174.895 174.700 -0.045 0.000 0.957 552 T CA -0.618 61.463 62.100 -0.032 0.000 1.025 552 T CB 1.748 70.588 68.868 -0.047 0.000 1.355 552 T HN 0.200 nan 8.240 nan 0.000 0.572 553 S N 0.420 116.092 115.700 -0.046 0.000 2.668 553 S HA 0.412 4.880 4.470 -0.004 0.000 0.244 553 S C 0.206 174.776 174.600 -0.050 0.000 1.140 553 S CA -0.467 57.708 58.200 -0.041 0.000 1.134 553 S CB -0.522 62.664 63.200 -0.023 0.000 0.954 553 S HN 0.684 nan 8.310 nan 0.000 0.490 554 L N 0.388 121.571 121.223 -0.067 0.000 4.081 554 L HA -0.342 3.996 4.340 -0.004 0.000 0.374 554 L C 1.081 177.891 176.870 -0.100 0.000 0.713 554 L CA 2.158 56.956 54.840 -0.071 0.000 2.809 554 L CB -1.413 40.620 42.059 -0.044 0.000 0.820 554 L HN 0.508 nan 8.230 nan 0.000 0.697 555 N N -1.232 117.412 118.700 -0.093 0.000 2.227 555 N HA 0.334 5.071 4.740 -0.004 0.000 0.196 555 N C 0.950 176.359 175.510 -0.168 0.000 1.142 555 N CA 0.367 53.357 53.050 -0.099 0.000 0.887 555 N CB 0.590 39.066 38.487 -0.017 0.000 1.022 555 N HN 0.447 nan 8.380 nan 0.000 0.500 556 G N -0.143 108.568 108.800 -0.148 0.000 2.547 556 G HA2 0.460 4.418 3.960 -0.004 0.000 0.291 556 G HA3 0.460 4.418 3.960 -0.004 0.000 0.291 556 G C -1.188 173.540 174.900 -0.287 0.000 1.211 556 G CA -0.085 44.966 45.100 -0.083 0.000 0.950 556 G HN 0.044 nan 8.290 nan 0.000 0.504 557 Y N -1.092 119.305 120.300 0.163 0.000 2.605 557 Y HA 0.646 5.194 4.550 -0.004 0.000 0.343 557 Y C 0.503 176.568 175.900 0.275 0.000 1.036 557 Y CA -0.487 57.718 58.100 0.176 0.000 1.065 557 Y CB 2.685 41.231 38.460 0.143 0.000 1.288 557 Y HN 0.849 nan 8.280 nan 0.000 0.481 558 S N 0.398 116.338 115.700 0.401 0.000 2.587 558 S HA 0.801 5.268 4.470 -0.004 0.000 0.269 558 S C -2.105 172.626 174.600 0.219 0.000 1.154 558 S CA -0.994 57.410 58.200 0.340 0.000 0.824 558 S CB 1.438 64.730 63.200 0.153 0.000 1.118 558 S HN 0.586 nan 8.310 nan 0.000 0.462 559 L N 1.357 122.675 121.223 0.158 0.000 2.446 559 L HA 0.547 4.884 4.340 -0.004 0.000 0.268 559 L C -0.964 175.716 176.870 -0.317 0.000 0.975 559 L CA -0.339 54.438 54.840 -0.106 0.000 0.848 559 L CB 2.365 44.498 42.059 0.124 0.000 1.225 559 L HN 0.846 nan 8.230 nan 0.000 0.410 560 T N 2.908 117.132 114.554 -0.550 0.000 2.770 560 T HA 0.592 4.939 4.350 -0.004 0.000 0.283 560 T C -0.648 173.544 174.700 -0.846 0.000 0.988 560 T CA -0.239 61.538 62.100 -0.538 0.000 0.957 560 T CB 0.556 69.239 68.868 -0.309 0.000 0.930 560 T HN 0.063 nan 8.240 nan 0.000 0.443 561 F N 3.316 122.959 119.950 -0.512 0.000 2.444 561 F HA 0.634 5.159 4.527 -0.005 0.000 0.342 561 F C 0.253 175.595 175.800 -0.763 0.000 1.121 561 F CA -1.095 56.473 58.000 -0.721 0.000 0.997 561 F CB 1.491 40.015 39.000 -0.792 0.000 1.130 561 F HN 0.114 nan 8.300 nan 0.000 0.454 562 M N 3.969 123.183 119.600 -0.643 0.000 2.165 562 M HA 0.204 4.681 4.480 -0.004 0.000 0.283 562 M C -1.463 174.578 176.300 -0.432 0.000 0.978 562 M CA -0.783 54.259 55.300 -0.429 0.000 0.948 562 M CB 1.773 34.209 32.600 -0.273 0.000 1.599 562 M HN 0.597 nan 8.290 nan 0.000 0.450 563 W N 2.319 123.629 121.300 0.018 0.000 2.331 563 W HA 0.544 5.201 4.660 -0.006 0.000 0.306 563 W C -0.163 176.369 176.519 0.023 0.000 1.162 563 W CA -0.264 57.123 57.345 0.070 0.000 1.232 563 W CB 1.462 31.059 29.460 0.230 0.000 1.235 563 W HN 0.502 nan 8.180 nan 0.000 0.479 564 S N 0.251 116.055 115.700 0.172 0.000 2.715 564 S HA 0.724 5.192 4.470 -0.004 0.000 0.307 564 S C 0.397 175.081 174.600 0.139 0.000 1.119 564 S CA 0.041 58.307 58.200 0.110 0.000 0.937 564 S CB 1.860 65.079 63.200 0.032 0.000 1.150 564 S HN 0.785 nan 8.310 nan 0.000 0.521 565 G N 0.253 109.113 108.800 0.099 0.000 2.171 565 G HA2 -0.168 3.789 3.960 -0.004 0.000 0.238 565 G HA3 -0.168 3.789 3.960 -0.004 0.000 0.238 565 G C 0.232 175.245 174.900 0.189 0.000 1.039 565 G CA 0.313 45.472 45.100 0.099 0.000 0.759 565 G HN 0.504 nan 8.290 nan 0.000 0.501 566 L N 0.610 121.948 121.223 0.191 0.000 2.408 566 L HA 0.076 4.413 4.340 -0.004 0.000 0.215 566 L C 2.952 179.926 176.870 0.173 0.000 1.081 566 L CA 1.143 56.176 54.840 0.321 0.000 0.840 566 L CB -0.445 41.750 42.059 0.227 0.000 1.002 566 L HN 0.434 nan 8.230 nan 0.000 0.468 567 S N 1.031 116.757 115.700 0.044 0.000 2.400 567 S HA -0.277 4.191 4.470 -0.004 0.000 0.234 567 S C 1.123 175.687 174.600 -0.060 0.000 1.049 567 S CA 1.773 59.971 58.200 -0.005 0.000 1.039 567 S CB -1.261 61.925 63.200 -0.024 0.000 0.856 567 S HN 0.764 nan 8.310 nan 0.000 0.465 568 N N -0.733 117.845 118.700 -0.203 0.000 3.052 568 N HA 0.215 4.952 4.740 -0.004 0.000 0.302 568 N C -0.892 174.299 175.510 -0.531 0.000 1.332 568 N CA -0.517 52.334 53.050 -0.331 0.000 1.129 568 N CB -0.036 38.218 38.487 -0.388 0.000 1.436 568 N HN 0.394 nan 8.380 nan 0.000 0.536 569 Y N 0.380 120.701 120.300 0.036 0.000 2.998 569 Y HA 0.237 4.787 4.550 -0.000 0.000 0.264 569 Y C 0.385 176.307 175.900 0.037 0.000 1.092 569 Y CA -1.474 56.651 58.100 0.042 0.000 1.247 569 Y CB -0.151 38.346 38.460 0.062 0.000 1.283 569 Y HN 0.220 nan 8.280 nan 0.000 0.605 570 I N -1.041 119.606 120.570 0.129 0.000 3.017 570 I HA -0.150 4.017 4.170 -0.004 0.000 0.310 570 I C 0.642 176.808 176.117 0.083 0.000 1.220 570 I CA 0.698 62.049 61.300 0.086 0.000 1.450 570 I CB 0.402 38.428 38.000 0.043 0.000 1.317 570 I HN 0.425 nan 8.210 nan 0.000 0.570 571 N N 2.060 120.799 118.700 0.065 0.000 2.782 571 N HA -0.169 4.569 4.740 -0.004 0.000 0.251 571 N C -0.551 174.992 175.510 0.055 0.000 1.101 571 N CA 0.908 53.989 53.050 0.051 0.000 0.764 571 N CB -0.695 37.816 38.487 0.039 0.000 1.122 571 N HN 0.745 nan 8.380 nan 0.000 0.561 572 Q N 0.250 120.095 119.800 0.075 0.000 2.309 572 Q HA 0.422 4.760 4.340 -0.004 0.000 0.264 572 Q C -2.332 173.703 176.000 0.059 0.000 1.008 572 Q CA -1.455 54.385 55.803 0.061 0.000 0.853 572 Q CB 2.365 31.148 28.738 0.075 0.000 1.314 572 Q HN 0.088 nan 8.270 nan 0.000 0.448 573 P HA 0.037 nan 4.420 nan 0.000 0.276 573 P C -0.740 176.578 177.300 0.030 0.000 1.235 573 P CA -0.164 62.950 63.100 0.024 0.000 0.772 573 P CB 0.297 31.985 31.700 -0.019 0.000 0.871 574 F N 3.722 123.627 119.950 -0.076 0.000 2.444 574 F HA 0.386 4.911 4.527 -0.004 0.000 0.360 574 F C 0.080 175.784 175.800 -0.160 0.000 1.106 574 F CA 0.330 58.263 58.000 -0.112 0.000 1.170 574 F CB 0.406 39.347 39.000 -0.098 0.000 1.113 574 F HN 0.228 nan 8.300 nan 0.000 0.521 575 S N 4.118 119.268 115.700 -0.917 0.000 2.536 575 S HA 0.724 5.192 4.470 -0.004 0.000 0.271 575 S C -0.733 173.332 174.600 -0.892 0.000 1.134 575 S CA -0.273 57.432 58.200 -0.826 0.000 0.897 575 S CB 1.300 64.253 63.200 -0.410 0.000 1.094 575 S HN 0.918 nan 8.310 nan 0.000 0.473 576 T N 2.015 116.078 114.554 -0.817 0.000 2.907 576 T HA 0.787 5.135 4.350 -0.004 0.000 0.292 576 T C -2.935 171.572 174.700 -0.322 0.000 1.043 576 T CA -1.713 60.022 62.100 -0.609 0.000 1.003 576 T CB 1.589 69.939 68.868 -0.864 0.000 1.084 576 T HN 0.470 nan 8.240 nan 0.000 0.483 577 P HA 0.289 nan 4.420 nan 0.000 0.275 577 P C -0.392 176.904 177.300 -0.006 0.000 1.266 577 P CA -0.500 62.566 63.100 -0.055 0.000 0.793 577 P CB 0.493 32.204 31.700 0.019 0.000 1.074 578 S N -0.204 115.515 115.700 0.031 0.000 2.488 578 S HA 0.187 4.654 4.470 -0.004 0.000 0.278 578 S C 0.146 174.834 174.600 0.147 0.000 1.259 578 S CA -0.228 58.021 58.200 0.082 0.000 1.061 578 S CB -0.762 62.486 63.200 0.080 0.000 0.910 578 S HN 0.356 nan 8.310 nan 0.000 0.491 579 C N 3.677 123.109 119.300 0.219 0.000 2.411 579 C HA 0.711 5.168 4.460 -0.004 0.000 0.330 579 C C 0.881 176.095 174.990 0.373 0.000 1.224 579 C CA -1.096 58.093 59.018 0.284 0.000 1.770 579 C CB 0.807 28.756 27.740 0.348 0.000 2.297 579 C HN 0.916 nan 8.230 nan 0.000 0.507 580 S N 1.968 117.867 115.700 0.332 0.000 2.616 580 S HA 0.916 5.383 4.470 -0.004 0.000 0.277 580 S C -0.805 174.096 174.600 0.501 0.000 1.234 580 S CA -0.355 58.050 58.200 0.342 0.000 1.028 580 S CB 0.990 64.300 63.200 0.183 0.000 0.988 580 S HN 0.998 nan 8.310 nan 0.000 0.522 581 F N -1.593 118.479 119.950 0.203 0.000 2.773 581 F HA 0.847 5.372 4.527 -0.004 0.000 0.314 581 F C -0.836 175.086 175.800 0.204 0.000 1.160 581 F CA -0.546 57.598 58.000 0.239 0.000 0.920 581 F CB 0.830 40.037 39.000 0.344 0.000 1.323 581 F HN 0.981 nan 8.300 nan 0.000 0.457 582 S N 0.103 115.918 115.700 0.192 0.000 2.636 582 S HA 0.875 5.343 4.470 -0.004 0.000 0.268 582 S C -1.878 172.757 174.600 0.058 0.000 1.159 582 S CA -0.503 57.627 58.200 -0.116 0.000 0.815 582 S CB 2.286 65.398 63.200 -0.147 0.000 1.130 582 S HN 2.198 nan 8.310 nan 0.000 0.471 583 Y N -1.860 118.408 120.300 -0.053 0.000 2.687 583 Y HA 0.643 5.191 4.550 -0.004 0.000 0.338 583 Y C -1.571 174.291 175.900 -0.062 0.000 1.189 583 Y CA -1.686 56.300 58.100 -0.189 0.000 1.097 583 Y CB -0.083 37.936 38.460 -0.736 0.000 1.342 583 Y HN 0.779 nan 8.280 nan 0.000 0.461 584 I N 3.119 123.849 120.570 0.266 0.000 2.588 584 I HA 0.256 4.423 4.170 -0.004 0.000 0.283 584 I C 0.766 177.010 176.117 0.211 0.000 1.119 584 I CA 0.021 61.398 61.300 0.128 0.000 1.419 584 I CB 1.103 39.099 38.000 -0.007 0.000 1.394 584 I HN 0.803 nan 8.210 nan 0.000 0.562 585 T N 1.647 116.253 114.554 0.086 0.000 2.882 585 T HA 0.135 4.482 4.350 -0.004 0.000 0.287 585 T C 0.562 175.266 174.700 0.007 0.000 1.014 585 T CA -0.662 61.483 62.100 0.075 0.000 1.049 585 T CB 1.853 70.700 68.868 -0.035 0.000 1.001 585 T HN 0.599 nan 8.240 nan 0.000 0.525 586 Q N 0.784 120.571 119.800 -0.022 0.000 1.990 586 Q HA 0.036 4.374 4.340 -0.004 0.000 0.200 586 Q C 0.911 176.887 176.000 -0.039 0.000 0.980 586 Q CA 1.676 57.460 55.803 -0.031 0.000 0.832 586 Q CB -0.067 28.607 28.738 -0.105 0.000 0.897 586 Q HN 0.898 nan 8.270 nan 0.000 0.427 587 E N 0.000 120.159 120.200 -0.068 0.000 2.725 587 E HA 0.000 4.347 4.350 -0.004 0.000 0.291 587 E CA 0.000 56.362 56.400 -0.063 0.000 0.976 587 E CB 0.000 29.668 29.700 -0.054 0.000 0.812 587 E HN 0.000 nan 8.360 nan 0.000 0.440