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_F 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 0.000 174.626 174.700 -0.124 0.000 1.109 403 T CA 0.000 62.035 62.100 -0.109 0.000 1.349 403 T CB 0.000 68.761 68.868 -0.179 0.000 0.612 404 P HA 0.089 nan 4.420 nan 0.000 0.230 404 P C 0.104 177.406 177.300 0.004 0.000 1.158 404 P CA 0.375 63.468 63.100 -0.012 0.000 0.769 404 P CB -0.227 31.491 31.700 0.030 0.000 0.807 405 Y N 0.294 120.543 120.300 -0.085 0.000 2.334 405 Y HA 0.606 5.157 4.550 0.001 0.000 0.328 405 Y C -0.544 175.266 175.900 -0.150 0.000 1.130 405 Y CA -1.931 56.102 58.100 -0.112 0.000 1.163 405 Y CB 0.702 39.081 38.460 -0.136 0.000 1.207 405 Y HN -0.338 nan 8.280 nan 0.000 0.471 406 D N 6.372 126.677 120.400 -0.158 0.000 2.412 406 D HA 0.283 4.924 4.640 0.001 0.000 0.224 406 D C -2.034 174.221 176.300 -0.074 0.000 1.093 406 D CA -2.899 50.965 54.000 -0.228 0.000 0.850 406 D CB 1.361 42.065 40.800 -0.161 0.000 1.046 406 D HN 0.471 nan 8.370 nan 0.000 0.507 407 P HA -0.032 nan 4.420 nan 0.000 0.244 407 P C 0.892 178.398 177.300 0.343 0.000 1.211 407 P CA 0.365 63.510 63.100 0.075 0.000 0.760 407 P CB 0.313 31.926 31.700 -0.145 0.000 0.961 408 L N -1.706 119.643 121.223 0.210 0.000 2.556 408 L HA 0.190 4.530 4.340 0.001 0.000 0.226 408 L C 0.719 177.816 176.870 0.378 0.000 1.089 408 L CA 0.604 55.570 54.840 0.210 0.000 0.864 408 L CB 0.102 42.167 42.059 0.010 0.000 1.067 408 L HN -0.138 nan 8.230 nan 0.000 0.477 409 T N 1.092 115.784 114.554 0.229 0.000 2.861 409 T HA 0.589 4.940 4.350 0.001 0.000 0.287 409 T C -0.610 173.930 174.700 -0.267 0.000 1.003 409 T CA -0.286 61.827 62.100 0.021 0.000 0.977 409 T CB 2.247 70.980 68.868 -0.225 0.000 0.996 409 T HN -0.115 nan 8.240 nan 0.000 0.448 410 L N 4.320 125.266 121.223 -0.461 0.000 2.356 410 L HA 0.792 5.133 4.340 0.001 0.000 0.277 410 L C -1.014 175.531 176.870 -0.541 0.000 0.996 410 L CA -0.887 53.487 54.840 -0.776 0.000 0.822 410 L CB 1.434 42.828 42.059 -1.108 0.000 1.256 410 L HN 0.718 nan 8.230 nan 0.000 0.413 411 W N 1.465 122.334 121.300 -0.719 0.000 2.988 411 W HA 0.497 5.158 4.660 0.001 0.000 0.355 411 W C 0.108 176.494 176.519 -0.221 0.000 1.233 411 W CA -1.105 56.023 57.345 -0.360 0.000 1.176 411 W CB 0.425 29.834 29.460 -0.085 0.000 1.477 411 W HN 0.399 nan 8.180 nan 0.000 0.582 412 T N -1.434 113.277 114.554 0.261 0.000 3.086 412 T HA 0.390 4.740 4.350 0.001 0.000 0.250 412 T C 0.590 175.152 174.700 -0.230 0.000 1.074 412 T CA 0.789 62.992 62.100 0.172 0.000 0.988 412 T CB -1.056 67.963 68.868 0.252 0.000 0.988 412 T HN 1.634 nan 8.240 nan 0.000 0.530 413 T N -1.648 112.370 114.554 -0.892 0.000 0.541 413 T HA -0.074 4.276 4.350 0.001 0.000 0.774 413 T C -2.603 171.504 174.700 -0.989 0.000 0.992 413 T CA -0.258 61.078 62.100 -1.272 0.000 4.077 413 T CB -1.655 66.912 68.868 -0.501 0.000 2.303 413 T HN 0.083 nan 8.240 nan 0.000 0.398 414 P HA 0.076 nan 4.420 nan 0.000 0.216 414 P C 0.559 177.699 177.300 -0.267 0.000 1.153 414 P CA 1.578 64.374 63.100 -0.507 0.000 0.848 414 P CB 0.098 31.571 31.700 -0.378 0.000 0.787 415 D N -0.907 119.353 120.400 -0.234 0.000 2.795 415 D HA 0.146 4.786 4.640 0.001 0.000 0.335 415 D C -2.367 173.860 176.300 -0.122 0.000 1.262 415 D CA -1.982 51.933 54.000 -0.141 0.000 0.885 415 D CB 0.441 41.179 40.800 -0.104 0.000 1.047 415 D HN 0.120 nan 8.370 nan 0.000 0.500 416 P HA 0.289 nan 4.420 nan 0.000 0.272 416 P C -2.689 174.578 177.300 -0.055 0.000 1.223 416 P CA -1.002 62.049 63.100 -0.081 0.000 0.784 416 P CB 0.807 32.469 31.700 -0.062 0.000 0.923 417 P HA 0.294 nan 4.420 nan 0.000 0.279 417 P C -2.488 174.798 177.300 -0.024 0.000 1.282 417 P CA -1.780 61.303 63.100 -0.029 0.000 0.788 417 P CB -1.261 30.427 31.700 -0.021 0.000 1.139 418 P HA 0.003 nan 4.420 nan 0.000 0.261 418 P C -0.070 177.224 177.300 -0.010 0.000 1.203 418 P CA 0.620 63.710 63.100 -0.016 0.000 0.767 418 P CB -0.189 31.503 31.700 -0.013 0.000 0.785 419 N N 1.516 120.212 118.700 -0.008 0.000 2.227 419 N HA 0.053 4.794 4.740 0.001 0.000 0.196 419 N C -0.216 175.292 175.510 -0.004 0.000 1.142 419 N CA 0.355 53.404 53.050 -0.002 0.000 0.887 419 N CB -0.058 38.433 38.487 0.007 0.000 1.022 419 N HN 0.214 nan 8.380 nan 0.000 0.500 420 C N -0.911 118.387 119.300 -0.005 0.000 2.656 420 C HA 0.794 5.255 4.460 0.001 0.000 0.404 420 C C 0.080 175.070 174.990 -0.001 0.000 1.423 420 C CA -0.626 58.390 59.018 -0.003 0.000 1.784 420 C CB 1.350 29.093 27.740 0.005 0.000 2.093 420 C HN 0.360 nan 8.230 nan 0.000 0.492 421 S N 0.254 115.955 115.700 0.001 0.000 2.630 421 S HA 0.190 4.661 4.470 0.001 0.000 0.173 421 S C 0.728 175.330 174.600 0.004 0.000 1.048 421 S CA -0.361 57.839 58.200 0.000 0.000 1.172 421 S CB -0.100 63.097 63.200 -0.004 0.000 1.638 421 S HN 0.602 nan 8.310 nan 0.000 0.429 422 L N 0.300 121.529 121.223 0.010 0.000 2.013 422 L HA -0.160 4.180 4.340 0.001 0.000 0.212 422 L C 1.654 178.525 176.870 0.002 0.000 1.073 422 L CA 2.015 56.863 54.840 0.014 0.000 0.753 422 L CB -0.418 41.649 42.059 0.013 0.000 0.890 422 L HN 0.525 nan 8.230 nan 0.000 0.432 423 I N -2.094 118.473 120.570 -0.005 0.000 3.578 423 I HA -0.014 4.156 4.170 0.001 0.000 0.238 423 I C 1.214 177.327 176.117 -0.007 0.000 1.080 423 I CA 0.040 61.334 61.300 -0.009 0.000 1.538 423 I CB 0.085 38.076 38.000 -0.014 0.000 1.477 423 I HN 0.225 nan 8.210 nan 0.000 0.464 424 Q N 1.376 121.173 119.800 -0.005 0.000 2.293 424 Q HA 0.326 4.667 4.340 0.001 0.000 0.216 424 Q C -0.258 175.740 176.000 -0.004 0.000 1.003 424 Q CA -0.663 55.137 55.803 -0.005 0.000 0.995 424 Q CB 0.918 29.654 28.738 -0.004 0.000 1.172 424 Q HN 0.106 nan 8.270 nan 0.000 0.518 425 E N 0.555 120.752 120.200 -0.005 0.000 2.452 425 E HA -0.001 4.350 4.350 0.001 0.000 0.261 425 E C -0.380 176.217 176.600 -0.004 0.000 0.987 425 E CA -0.064 56.334 56.400 -0.005 0.000 0.926 425 E CB 0.166 29.863 29.700 -0.005 0.000 0.934 425 E HN 0.579 nan 8.360 nan 0.000 0.452 426 L N 4.184 125.404 121.223 -0.004 0.000 4.035 426 L HA -0.269 4.072 4.340 0.001 0.000 0.490 426 L C 0.322 177.190 176.870 -0.004 0.000 1.163 426 L CA 0.631 55.468 54.840 -0.004 0.000 0.680 426 L CB -1.350 40.706 42.059 -0.005 0.000 1.409 426 L HN 0.635 nan 8.230 nan 0.000 0.786 427 D N -1.257 119.142 120.400 -0.001 0.000 2.379 427 D HA 0.430 5.071 4.640 0.001 0.000 0.208 427 D C 0.657 176.959 176.300 0.004 0.000 1.065 427 D CA 0.648 54.649 54.000 0.001 0.000 0.848 427 D CB 0.559 41.360 40.800 0.003 0.000 0.949 427 D HN 0.458 nan 8.370 nan 0.000 0.509 428 A N -0.212 122.609 122.820 0.002 0.000 2.587 428 A HA 0.651 4.972 4.320 0.001 0.000 0.293 428 A C -1.239 176.338 177.584 -0.013 0.000 1.087 428 A CA -1.033 51.005 52.037 0.000 0.000 0.692 428 A CB 1.482 20.492 19.000 0.016 0.000 1.291 428 A HN -0.015 nan 8.150 nan 0.000 0.407 429 K N 0.933 121.316 120.400 -0.028 0.000 2.367 429 K HA 0.467 4.788 4.320 0.001 0.000 0.263 429 K C -1.546 175.025 176.600 -0.048 0.000 1.000 429 K CA -0.485 55.780 56.287 -0.037 0.000 0.891 429 K CB 1.717 34.187 32.500 -0.049 0.000 1.117 429 K HN 0.469 nan 8.250 nan 0.000 0.443 430 L N 2.780 123.985 121.223 -0.030 0.000 2.265 430 L HA 0.326 4.666 4.340 0.001 0.000 0.289 430 L C -0.794 176.074 176.870 -0.004 0.000 1.033 430 L CA 0.267 55.089 54.840 -0.030 0.000 0.814 430 L CB 1.512 43.563 42.059 -0.014 0.000 1.203 430 L HN 0.432 nan 8.230 nan 0.000 0.423 431 T N 6.284 120.831 114.554 -0.012 0.000 2.771 431 T HA 0.648 4.999 4.350 0.001 0.000 0.281 431 T C -1.040 173.715 174.700 0.092 0.000 0.982 431 T CA -0.215 61.898 62.100 0.022 0.000 0.978 431 T CB 1.080 69.937 68.868 -0.018 0.000 0.930 431 T HN 0.480 nan 8.240 nan 0.000 0.447 432 L N 3.287 124.640 121.223 0.217 0.000 2.431 432 L HA 0.769 5.109 4.340 0.001 0.000 0.266 432 L C -1.384 175.762 176.870 0.460 0.000 0.978 432 L CA -0.598 54.448 54.840 0.343 0.000 0.822 432 L CB 1.874 44.177 42.059 0.406 0.000 1.310 432 L HN 0.830 nan 8.230 nan 0.000 0.409 433 C N 6.230 125.787 119.300 0.428 0.000 2.397 433 C HA 0.693 5.153 4.460 0.001 0.000 0.325 433 C C -1.137 174.043 174.990 0.315 0.000 1.201 433 C CA -0.731 58.520 59.018 0.390 0.000 1.377 433 C CB 0.235 28.190 27.740 0.358 0.000 2.038 433 C HN 0.768 nan 8.230 nan 0.000 0.457 434 L N 6.555 127.945 121.223 0.279 0.000 2.366 434 L HA 0.397 4.738 4.340 0.001 0.000 0.266 434 L C 0.168 177.198 176.870 0.266 0.000 1.010 434 L CA 0.129 55.135 54.840 0.276 0.000 0.879 434 L CB 1.565 43.887 42.059 0.439 0.000 1.228 434 L HN 0.637 nan 8.230 nan 0.000 0.439 435 T N 1.986 116.621 114.554 0.136 0.000 2.829 435 T HA 0.255 4.605 4.350 0.001 0.000 0.282 435 T C -0.105 174.586 174.700 -0.015 0.000 0.990 435 T CA -0.503 61.660 62.100 0.105 0.000 1.028 435 T CB 1.975 70.849 68.868 0.010 0.000 0.951 435 T HN 0.345 nan 8.240 nan 0.000 0.460 436 K N 2.458 122.793 120.400 -0.108 0.000 2.172 436 K HA 0.318 4.639 4.320 0.001 0.000 0.276 436 K C -0.498 175.975 176.600 -0.211 0.000 1.013 436 K CA -0.518 55.583 56.287 -0.310 0.000 0.913 436 K CB 0.396 32.517 32.500 -0.633 0.000 1.055 436 K HN 0.495 nan 8.250 nan 0.000 0.461 437 N N 3.104 121.683 118.700 -0.203 0.000 2.762 437 N HA 0.247 4.988 4.740 0.001 0.000 0.252 437 N C -0.130 175.294 175.510 -0.143 0.000 1.269 437 N CA 0.705 53.666 53.050 -0.148 0.000 0.799 437 N CB 1.010 39.422 38.487 -0.124 0.000 1.173 437 N HN 0.917 nan 8.380 nan 0.000 0.516 438 G N 1.188 109.904 108.800 -0.141 0.000 2.591 438 G HA2 -0.349 3.612 3.960 0.001 0.000 0.298 438 G HA3 -0.349 3.612 3.960 0.001 0.000 0.298 438 G C 0.818 175.638 174.900 -0.134 0.000 1.195 438 G CA 0.326 45.354 45.100 -0.119 0.000 0.989 438 G HN 0.563 nan 8.290 nan 0.000 0.551 439 S N 0.196 115.834 115.700 -0.103 0.000 2.607 439 S HA 0.413 4.884 4.470 0.001 0.000 0.224 439 S C 0.882 175.418 174.600 -0.107 0.000 0.969 439 S CA 0.759 58.903 58.200 -0.093 0.000 0.927 439 S CB -0.550 62.613 63.200 -0.062 0.000 0.772 439 S HN 0.458 nan 8.310 nan 0.000 0.533 440 I N 0.713 121.196 120.570 -0.146 0.000 2.689 440 I HA 0.420 4.591 4.170 0.001 0.000 0.299 440 I C -1.010 174.933 176.117 -0.291 0.000 1.059 440 I CA -0.939 60.243 61.300 -0.196 0.000 1.055 440 I CB 2.362 40.275 38.000 -0.144 0.000 1.243 440 I HN -0.247 nan 8.210 nan 0.000 0.425 441 V N 5.013 124.645 119.914 -0.470 0.000 2.409 441 V HA 0.321 4.442 4.120 0.001 0.000 0.291 441 V C -0.217 175.595 176.094 -0.470 0.000 1.020 441 V CA -0.760 61.238 62.300 -0.504 0.000 0.848 441 V CB 1.604 33.010 31.823 -0.695 0.000 0.990 441 V HN 0.610 nan 8.190 nan 0.000 0.430 442 N N 3.737 122.261 118.700 -0.294 0.000 2.422 442 N HA 0.464 5.205 4.740 0.001 0.000 0.264 442 N C 0.128 175.447 175.510 -0.318 0.000 1.063 442 N CA 0.144 53.034 53.050 -0.268 0.000 0.959 442 N CB 2.138 40.535 38.487 -0.150 0.000 1.087 442 N HN 0.848 nan 8.380 nan 0.000 0.483 443 G N 1.347 109.777 108.800 -0.618 0.000 2.481 443 G HA2 0.740 4.700 3.960 0.001 0.000 0.315 443 G HA3 0.740 4.700 3.960 0.001 0.000 0.315 443 G C -0.650 173.949 174.900 -0.501 0.000 1.231 443 G CA -0.448 44.163 45.100 -0.814 0.000 0.968 443 G HN 0.473 nan 8.290 nan 0.000 0.482 444 I N 1.487 122.127 120.570 0.117 0.000 2.500 444 I HA 0.325 4.495 4.170 0.001 0.000 0.286 444 I C -0.614 175.773 176.117 0.451 0.000 1.063 444 I CA -0.907 60.592 61.300 0.331 0.000 1.062 444 I CB 2.053 40.165 38.000 0.186 0.000 1.223 444 I HN 0.329 nan 8.210 nan 0.000 0.435 445 V N 5.346 125.534 119.914 0.457 0.000 2.881 445 V HA 0.761 4.882 4.120 0.001 0.000 0.316 445 V C -0.672 175.467 176.094 0.075 0.000 1.070 445 V CA -0.076 62.305 62.300 0.135 0.000 0.976 445 V CB 2.259 33.884 31.823 -0.330 0.000 1.038 445 V HN 0.734 nan 8.190 nan 0.000 0.446 446 S N 4.583 120.261 115.700 -0.037 0.000 2.626 446 S HA 0.634 5.105 4.470 0.001 0.000 0.275 446 S C -1.810 172.663 174.600 -0.212 0.000 1.175 446 S CA -0.466 57.661 58.200 -0.121 0.000 0.982 446 S CB 1.306 64.466 63.200 -0.068 0.000 1.093 446 S HN 0.991 nan 8.310 nan 0.000 0.472 447 L N 5.582 126.569 121.223 -0.394 0.000 2.385 447 L HA 0.917 5.257 4.340 0.001 0.000 0.273 447 L C -1.304 175.365 176.870 -0.335 0.000 0.990 447 L CA -0.496 54.136 54.840 -0.346 0.000 0.821 447 L CB 1.793 43.580 42.059 -0.454 0.000 1.279 447 L HN 0.506 nan 8.230 nan 0.000 0.412 448 V N 5.456 125.260 119.914 -0.185 0.000 2.532 448 V HA 0.769 4.889 4.120 0.001 0.000 0.294 448 V C 0.284 176.344 176.094 -0.057 0.000 1.036 448 V CA 0.127 62.329 62.300 -0.162 0.000 0.876 448 V CB 1.363 33.089 31.823 -0.161 0.000 1.012 448 V HN 0.966 nan 8.190 nan 0.000 0.432 449 G N 3.602 112.410 108.800 0.014 0.000 2.594 449 G HA2 0.431 4.392 3.960 0.001 0.000 0.243 449 G HA3 0.431 4.392 3.960 0.001 0.000 0.243 449 G C 0.742 175.644 174.900 0.003 0.000 1.229 449 G CA 0.355 45.479 45.100 0.040 0.000 0.843 449 G HN 1.666 nan 8.290 nan 0.000 0.578 450 V N -2.361 117.555 119.914 0.003 0.000 3.368 450 V HA 0.443 4.563 4.120 0.001 0.000 0.255 450 V C 0.683 176.776 176.094 -0.001 0.000 1.466 450 V CA 0.321 62.617 62.300 -0.006 0.000 1.095 450 V CB -0.445 31.369 31.823 -0.014 0.000 0.899 450 V HN 0.520 nan 8.190 nan 0.000 0.440 451 K N 0.353 120.755 120.400 0.004 0.000 2.246 451 K HA 0.698 5.018 4.320 0.001 0.000 0.239 451 K C 0.859 177.464 176.600 0.007 0.000 1.089 451 K CA -0.324 55.965 56.287 0.003 0.000 0.892 451 K CB 1.331 33.831 32.500 0.000 0.000 1.334 451 K HN 0.390 nan 8.250 nan 0.000 0.507 452 G N 1.243 110.046 108.800 0.004 0.000 2.602 452 G HA2 -0.386 3.575 3.960 0.001 0.000 0.317 452 G HA3 -0.386 3.575 3.960 0.001 0.000 0.317 452 G C 0.546 175.451 174.900 0.009 0.000 1.327 452 G CA 1.018 46.120 45.100 0.004 0.000 0.971 452 G HN 0.705 nan 8.290 nan 0.000 0.540 453 N N 0.195 118.898 118.700 0.006 0.000 2.381 453 N HA 0.034 4.774 4.740 0.001 0.000 0.182 453 N C 2.218 177.741 175.510 0.021 0.000 1.025 453 N CA 1.190 54.245 53.050 0.008 0.000 0.888 453 N CB -0.195 38.289 38.487 -0.004 0.000 0.965 453 N HN 0.479 nan 8.380 nan 0.000 0.438 454 L N -0.094 121.144 121.223 0.026 0.000 2.456 454 L HA -0.044 4.297 4.340 0.001 0.000 0.224 454 L C 1.374 178.301 176.870 0.095 0.000 1.148 454 L CA 0.549 55.431 54.840 0.070 0.000 0.825 454 L CB -0.272 41.832 42.059 0.075 0.000 0.937 454 L HN 0.232 nan 8.230 nan 0.000 0.450 455 L N -0.616 120.638 121.223 0.053 0.000 2.509 455 L HA 0.032 4.372 4.340 0.001 0.000 0.222 455 L C -0.239 176.657 176.870 0.044 0.000 1.123 455 L CA 0.406 55.270 54.840 0.039 0.000 0.856 455 L CB -0.060 42.011 42.059 0.020 0.000 0.985 455 L HN 0.332 nan 8.230 nan 0.000 0.456 456 N N -0.208 118.524 118.700 0.053 0.000 2.751 456 N HA 0.278 5.018 4.740 0.001 0.000 0.238 456 N C -0.692 174.855 175.510 0.063 0.000 1.351 456 N CA -0.275 52.807 53.050 0.054 0.000 0.751 456 N CB 0.838 39.347 38.487 0.036 0.000 1.342 456 N HN -0.028 nan 8.380 nan 0.000 0.540 457 I N 1.001 121.629 120.570 0.097 0.000 3.089 457 I HA -0.228 3.942 4.170 0.001 0.000 0.321 457 I C 0.743 176.896 176.117 0.060 0.000 1.222 457 I CA 0.847 62.202 61.300 0.093 0.000 1.452 457 I CB 0.293 38.388 38.000 0.158 0.000 1.321 457 I HN 0.335 nan 8.210 nan 0.000 0.539 458 Q N 4.243 124.062 119.800 0.031 0.000 2.212 458 Q HA 0.169 4.509 4.340 0.001 0.000 0.238 458 Q C 1.331 177.342 176.000 0.018 0.000 0.955 458 Q CA -0.026 55.789 55.803 0.020 0.000 0.906 458 Q CB 1.613 30.355 28.738 0.007 0.000 1.215 458 Q HN 0.785 nan 8.270 nan 0.000 0.478 459 S N -0.275 115.433 115.700 0.013 0.000 2.387 459 S HA -0.192 4.279 4.470 0.001 0.000 0.230 459 S C 1.478 176.079 174.600 0.001 0.000 1.035 459 S CA 2.051 60.255 58.200 0.007 0.000 1.014 459 S CB -0.481 62.721 63.200 0.003 0.000 0.836 459 S HN 0.764 nan 8.310 nan 0.000 0.466 460 T N -1.811 112.742 114.554 -0.002 0.000 3.065 460 T HA 0.152 4.502 4.350 0.001 0.000 0.252 460 T C 0.540 175.233 174.700 -0.010 0.000 1.099 460 T CA 0.177 62.273 62.100 -0.006 0.000 1.063 460 T CB -0.509 68.354 68.868 -0.008 0.000 0.948 460 T HN 0.286 nan 8.240 nan 0.000 0.506 461 T N 2.820 117.368 114.554 -0.010 0.000 2.738 461 T HA 0.338 4.688 4.350 0.001 0.000 0.294 461 T C 0.551 175.244 174.700 -0.012 0.000 0.914 461 T CA -0.229 61.856 62.100 -0.025 0.000 1.052 461 T CB 0.842 69.688 68.868 -0.037 0.000 0.897 461 T HN 0.221 nan 8.240 nan 0.000 0.522 462 T N 2.269 116.814 114.554 -0.014 0.000 3.040 462 T HA 0.212 4.562 4.350 0.001 0.000 0.266 462 T C 0.318 175.022 174.700 0.007 0.000 1.005 462 T CA -0.030 62.074 62.100 0.007 0.000 0.906 462 T CB 0.548 69.418 68.868 0.003 0.000 1.082 462 T HN 0.556 nan 8.240 nan 0.000 0.531 463 T N 1.422 115.959 114.554 -0.029 0.000 3.295 463 T HA 0.439 4.789 4.350 0.001 0.000 0.331 463 T C -1.251 173.394 174.700 -0.092 0.000 1.142 463 T CA -0.498 61.584 62.100 -0.029 0.000 1.078 463 T CB 2.255 71.114 68.868 -0.015 0.000 1.150 463 T HN -0.156 nan 8.240 nan 0.000 0.465 464 V N 2.515 122.354 119.914 -0.124 0.000 2.378 464 V HA 0.866 4.986 4.120 0.001 0.000 0.288 464 V C 0.438 176.617 176.094 0.141 0.000 1.016 464 V CA -0.365 61.821 62.300 -0.190 0.000 0.840 464 V CB 1.533 32.844 31.823 -0.853 0.000 0.994 464 V HN 1.100 nan 8.190 nan 0.000 0.431 465 G N 3.168 112.024 108.800 0.093 0.000 2.638 465 G HA2 0.727 4.688 3.960 0.001 0.000 0.302 465 G HA3 0.727 4.688 3.960 0.001 0.000 0.302 465 G C -1.095 173.836 174.900 0.052 0.000 1.365 465 G CA -0.553 44.596 45.100 0.081 0.000 0.987 465 G HN 0.920 nan 8.290 nan 0.000 0.495 466 V N -0.528 119.423 119.914 0.061 0.000 2.815 466 V HA 0.896 5.016 4.120 0.001 0.000 0.314 466 V C -0.804 175.206 176.094 -0.140 0.000 1.064 466 V CA -1.116 61.225 62.300 0.068 0.000 0.952 466 V CB 1.558 33.491 31.823 0.184 0.000 1.020 466 V HN 0.806 nan 8.190 nan 0.000 0.439 467 H N 2.819 121.920 119.070 0.052 0.000 2.797 467 H HA 0.872 5.428 4.556 0.001 0.000 0.372 467 H C -0.923 174.382 175.328 -0.040 0.000 1.168 467 H CA -0.770 55.277 56.048 -0.001 0.000 1.163 467 H CB 1.996 31.730 29.762 -0.047 0.000 1.778 467 H HN 0.770 nan 8.280 nan 0.000 0.551 468 L N 1.902 123.163 121.223 0.064 0.000 2.482 468 L HA 0.440 4.781 4.340 0.001 0.000 0.269 468 L C -1.161 175.584 176.870 -0.207 0.000 0.967 468 L CA -0.819 53.914 54.840 -0.178 0.000 0.851 468 L CB 1.860 43.814 42.059 -0.175 0.000 1.242 468 L HN 0.279 nan 8.230 nan 0.000 0.404 469 V N 2.854 122.555 119.914 -0.355 0.000 2.547 469 V HA 0.579 4.700 4.120 0.001 0.000 0.299 469 V C -0.538 175.334 176.094 -0.369 0.000 1.040 469 V CA -0.395 61.808 62.300 -0.161 0.000 0.913 469 V CB 1.804 33.583 31.823 -0.074 0.000 0.992 469 V HN 0.367 nan 8.190 nan 0.000 0.449 470 F N 1.318 121.329 119.950 0.102 0.000 2.593 470 F HA 0.575 5.103 4.527 0.001 0.000 0.320 470 F C 0.277 176.186 175.800 0.183 0.000 1.060 470 F CA -1.402 56.683 58.000 0.142 0.000 0.940 470 F CB 1.098 40.209 39.000 0.186 0.000 1.268 470 F HN 0.661 nan 8.300 nan 0.000 0.475 471 D N -0.675 119.942 120.400 0.363 0.000 2.398 471 D HA 0.093 4.733 4.640 0.001 0.000 0.264 471 D C 0.880 177.390 176.300 0.349 0.000 1.263 471 D CA -0.313 53.843 54.000 0.261 0.000 1.037 471 D CB 0.056 40.964 40.800 0.180 0.000 1.101 471 D HN 0.766 nan 8.370 nan 0.000 0.551 472 E N -1.580 118.762 120.200 0.237 0.000 2.472 472 E HA -0.203 4.147 4.350 0.001 0.000 0.200 472 E C 0.647 177.430 176.600 0.305 0.000 1.046 472 E CA 0.695 57.250 56.400 0.258 0.000 0.871 472 E CB -0.262 29.519 29.700 0.135 0.000 0.806 472 E HN 0.291 nan 8.360 nan 0.000 0.533 473 Q N -0.047 119.903 119.800 0.250 0.000 2.139 473 Q HA 0.169 4.510 4.340 0.001 0.000 0.219 473 Q C 0.552 176.640 176.000 0.147 0.000 0.805 473 Q CA 0.462 56.371 55.803 0.176 0.000 1.024 473 Q CB 1.448 30.270 28.738 0.140 0.000 1.163 473 Q HN 0.446 nan 8.270 nan 0.000 0.485 474 G N 2.251 111.162 108.800 0.185 0.000 2.256 474 G HA2 -0.286 3.674 3.960 0.001 0.000 0.272 474 G HA3 -0.286 3.674 3.960 0.001 0.000 0.272 474 G C -0.292 174.774 174.900 0.277 0.000 1.076 474 G CA -0.051 45.111 45.100 0.103 0.000 0.882 474 G HN 0.159 nan 8.290 nan 0.000 0.497 475 R N -0.431 120.297 120.500 0.380 0.000 2.337 475 R HA 0.435 4.775 4.340 0.001 0.000 0.319 475 R C 0.333 176.841 176.300 0.346 0.000 0.954 475 R CA -1.140 55.179 56.100 0.366 0.000 0.840 475 R CB 1.665 32.092 30.300 0.211 0.000 1.164 475 R HN 0.288 nan 8.270 nan 0.000 0.472 476 L N 4.435 125.854 121.223 0.327 0.000 2.678 476 L HA -0.067 4.274 4.340 0.001 0.000 0.285 476 L C -0.405 176.356 176.870 -0.182 0.000 1.233 476 L CA 1.153 55.786 54.840 -0.345 0.000 0.920 476 L CB 0.076 41.844 42.059 -0.485 0.000 1.176 476 L HN 0.537 nan 8.230 nan 0.000 0.495 477 I N 5.476 125.899 120.570 -0.246 0.000 2.291 477 I HA 0.093 4.264 4.170 0.001 0.000 0.290 477 I C 1.517 177.543 176.117 -0.152 0.000 1.050 477 I CA 0.018 61.245 61.300 -0.121 0.000 1.245 477 I CB 1.029 38.983 38.000 -0.076 0.000 1.405 477 I HN 0.840 nan 8.210 nan 0.000 0.478 478 T N 0.918 115.409 114.554 -0.104 0.000 2.946 478 T HA -0.098 4.253 4.350 0.001 0.000 0.271 478 T C 0.961 175.614 174.700 -0.078 0.000 1.104 478 T CA 0.576 62.619 62.100 -0.094 0.000 1.114 478 T CB -0.388 68.451 68.868 -0.048 0.000 0.867 478 T HN 0.613 nan 8.240 nan 0.000 0.513 479 S N 1.405 117.064 115.700 -0.067 0.000 2.580 479 S HA 0.338 4.808 4.470 0.001 0.000 0.274 479 S C 0.199 174.759 174.600 -0.067 0.000 1.329 479 S CA -0.791 57.376 58.200 -0.055 0.000 1.036 479 S CB 0.482 63.657 63.200 -0.041 0.000 0.919 479 S HN 0.370 nan 8.310 nan 0.000 0.515 480 T N 4.484 119.003 114.554 -0.058 0.000 2.902 480 T HA 0.068 4.418 4.350 0.001 0.000 0.317 480 T C -1.001 173.651 174.700 -0.080 0.000 1.064 480 T CA -0.151 61.910 62.100 -0.065 0.000 1.130 480 T CB -0.103 68.732 68.868 -0.055 0.000 1.073 480 T HN 0.692 nan 8.240 nan 0.000 0.524 481 P HA 0.060 nan 4.420 nan 0.000 0.255 481 P C 0.009 177.266 177.300 -0.072 0.000 1.301 481 P CA -0.026 63.004 63.100 -0.117 0.000 0.817 481 P CB -0.048 31.511 31.700 -0.236 0.000 1.259 482 T N 1.471 115.974 114.554 -0.085 0.000 2.793 482 T HA 0.173 4.523 4.350 0.001 0.000 0.289 482 T C 1.621 176.279 174.700 -0.071 0.000 0.956 482 T CA 0.437 62.476 62.100 -0.102 0.000 1.177 482 T CB 0.775 69.532 68.868 -0.185 0.000 0.897 482 T HN 0.063 nan 8.240 nan 0.000 0.533 483 A N 4.805 127.604 122.820 -0.035 0.000 2.070 483 A HA 0.077 4.398 4.320 0.001 0.000 0.220 483 A C 1.007 178.563 177.584 -0.046 0.000 1.159 483 A CA 0.833 52.862 52.037 -0.014 0.000 0.656 483 A CB -0.343 18.675 19.000 0.029 0.000 0.800 483 A HN 0.761 nan 8.150 nan 0.000 0.453 484 L N 1.678 122.841 121.223 -0.099 0.000 2.278 484 L HA 0.257 4.597 4.340 0.001 0.000 0.287 484 L C 0.249 177.079 176.870 -0.067 0.000 1.072 484 L CA -0.874 53.911 54.840 -0.092 0.000 0.819 484 L CB 1.215 43.177 42.059 -0.162 0.000 1.176 484 L HN 0.261 nan 8.230 nan 0.000 0.435 485 V N 2.831 122.725 119.914 -0.033 0.000 2.843 485 V HA 0.132 4.252 4.120 0.001 0.000 0.305 485 V C -1.144 174.942 176.094 -0.013 0.000 1.065 485 V CA -1.079 61.208 62.300 -0.022 0.000 1.116 485 V CB 0.261 32.077 31.823 -0.011 0.000 0.968 485 V HN 0.656 nan 8.190 nan 0.000 0.487 486 P HA -0.271 nan 4.420 nan 0.000 0.217 486 P C 1.487 178.799 177.300 0.020 0.000 1.151 486 P CA 2.222 65.324 63.100 0.003 0.000 0.849 486 P CB 0.118 31.818 31.700 0.000 0.000 0.787 487 Q N -0.229 119.581 119.800 0.016 0.000 2.369 487 Q HA 0.094 4.434 4.340 0.001 0.000 0.206 487 Q C 0.972 176.991 176.000 0.032 0.000 0.963 487 Q CA 0.305 56.121 55.803 0.022 0.000 0.894 487 Q CB -0.521 28.226 28.738 0.013 0.000 0.965 487 Q HN 0.079 nan 8.270 nan 0.000 0.475 488 A N 1.349 124.191 122.820 0.036 0.000 2.425 488 A HA 0.302 4.622 4.320 0.001 0.000 0.242 488 A C -0.125 177.519 177.584 0.100 0.000 1.077 488 A CA -0.356 51.713 52.037 0.054 0.000 0.781 488 A CB 0.645 19.672 19.000 0.044 0.000 1.020 488 A HN 0.320 nan 8.150 nan 0.000 0.494 489 S N 1.783 117.550 115.700 0.111 0.000 2.523 489 S HA 0.431 4.902 4.470 0.001 0.000 0.275 489 S C -0.711 174.069 174.600 0.300 0.000 1.281 489 S CA -0.064 58.225 58.200 0.148 0.000 1.050 489 S CB 0.140 63.388 63.200 0.079 0.000 0.937 489 S HN 0.649 nan 8.310 nan 0.000 0.492 490 W N 2.467 123.798 121.300 0.053 0.000 3.775 490 W HA 0.482 5.142 4.660 0.001 0.000 0.315 490 W C -0.438 176.109 176.519 0.046 0.000 1.169 490 W CA -0.450 56.937 57.345 0.070 0.000 1.266 490 W CB 1.083 30.571 29.460 0.046 0.000 1.269 490 W HN 0.928 nan 8.180 nan 0.000 0.471 491 G N 2.881 111.280 108.800 -0.669 0.000 2.323 491 G HA2 0.244 4.204 3.960 0.001 0.000 0.291 491 G HA3 0.244 4.204 3.960 0.001 0.000 0.291 491 G C -1.909 172.685 174.900 -0.509 0.000 1.278 491 G CA -0.984 43.773 45.100 -0.572 0.000 0.860 491 G HN 0.343 nan 8.290 nan 0.000 0.504 492 Y N 0.504 120.638 120.300 -0.276 0.000 2.511 492 Y HA 0.425 4.976 4.550 0.001 0.000 0.347 492 Y C 1.515 177.275 175.900 -0.234 0.000 1.257 492 Y CA 0.367 58.329 58.100 -0.229 0.000 1.469 492 Y CB 0.492 38.943 38.460 -0.015 0.000 1.353 492 Y HN 0.556 nan 8.280 nan 0.000 0.617 493 R N 1.985 122.342 120.500 -0.239 0.000 2.390 493 R HA 0.225 4.565 4.340 0.001 0.000 0.291 493 R C -1.066 175.200 176.300 -0.058 0.000 1.070 493 R CA -0.368 55.441 56.100 -0.485 0.000 1.014 493 R CB 0.490 30.140 30.300 -1.084 0.000 1.007 493 R HN 0.831 nan 8.270 nan 0.000 0.466 494 Q N 3.564 123.425 119.800 0.102 0.000 2.483 494 Q HA 0.293 4.633 4.340 0.001 0.000 0.245 494 Q C -0.384 175.715 176.000 0.166 0.000 0.902 494 Q CA 0.195 56.075 55.803 0.129 0.000 0.767 494 Q CB 1.538 30.365 28.738 0.147 0.000 1.341 494 Q HN 1.038 nan 8.270 nan 0.000 0.453 495 G N 2.389 111.263 108.800 0.123 0.000 2.564 495 G HA2 -0.320 3.640 3.960 0.001 0.000 0.273 495 G HA3 -0.320 3.640 3.960 0.001 0.000 0.273 495 G C 0.205 175.270 174.900 0.275 0.000 1.242 495 G CA 0.084 45.271 45.100 0.145 0.000 0.951 495 G HN 0.599 nan 8.290 nan 0.000 0.564 496 Q N 0.366 120.308 119.800 0.236 0.000 2.329 496 Q HA 0.341 4.682 4.340 0.001 0.000 0.208 496 Q C 1.210 177.344 176.000 0.222 0.000 0.934 496 Q CA 1.035 56.991 55.803 0.256 0.000 0.951 496 Q CB 0.334 29.133 28.738 0.101 0.000 1.017 496 Q HN 0.540 nan 8.270 nan 0.000 0.490 497 S N -1.480 114.417 115.700 0.328 0.000 3.255 497 S HA 0.659 5.130 4.470 0.001 0.000 0.305 497 S C -0.746 174.121 174.600 0.444 0.000 1.067 497 S CA -0.630 57.723 58.200 0.256 0.000 0.966 497 S CB 1.158 64.439 63.200 0.136 0.000 1.366 497 S HN -0.061 nan 8.310 nan 0.000 0.717 498 V N 1.403 121.479 119.914 0.270 0.000 2.864 498 V HA 0.664 4.785 4.120 0.001 0.000 0.314 498 V C -0.002 176.172 176.094 0.134 0.000 1.073 498 V CA -0.712 61.733 62.300 0.243 0.000 0.956 498 V CB 1.647 33.577 31.823 0.177 0.000 1.023 498 V HN 0.786 nan 8.190 nan 0.000 0.435 499 S N 0.954 116.715 115.700 0.102 0.000 2.585 499 S HA 0.272 4.743 4.470 0.001 0.000 0.277 499 S C 1.193 175.798 174.600 0.009 0.000 1.241 499 S CA 0.205 58.423 58.200 0.031 0.000 1.041 499 S CB 1.428 64.590 63.200 -0.063 0.000 0.987 499 S HN 1.051 nan 8.310 nan 0.000 0.512 500 T N 1.156 115.701 114.554 -0.016 0.000 3.148 500 T HA 0.125 4.475 4.350 0.001 0.000 0.253 500 T C 0.447 175.133 174.700 -0.025 0.000 1.134 500 T CA 0.045 62.140 62.100 -0.007 0.000 1.051 500 T CB -0.872 67.993 68.868 -0.004 0.000 0.959 500 T HN 0.648 nan 8.240 nan 0.000 0.525 501 N N 1.778 120.430 118.700 -0.080 0.000 2.479 501 N HA 0.170 4.911 4.740 0.001 0.000 0.257 501 N C -0.673 174.868 175.510 0.052 0.000 1.232 501 N CA -0.123 52.870 53.050 -0.095 0.000 0.920 501 N CB 0.547 38.796 38.487 -0.397 0.000 1.105 501 N HN 0.116 nan 8.380 nan 0.000 0.444 502 T N 1.307 115.901 114.554 0.067 0.000 2.817 502 T HA 0.101 4.452 4.350 0.001 0.000 0.293 502 T C 0.437 175.249 174.700 0.186 0.000 0.964 502 T CA -0.596 61.560 62.100 0.094 0.000 1.085 502 T CB 0.884 69.795 68.868 0.071 0.000 0.921 502 T HN 0.122 nan 8.240 nan 0.000 0.502 503 V N 5.270 125.231 119.914 0.080 0.000 2.441 503 V HA 0.010 4.130 4.120 0.001 0.000 0.279 503 V C 1.713 177.908 176.094 0.168 0.000 0.990 503 V CA 0.721 63.049 62.300 0.047 0.000 1.116 503 V CB -0.399 31.294 31.823 -0.215 0.000 0.977 503 V HN 1.159 nan 8.190 nan 0.000 0.470 504 T N 0.141 114.855 114.554 0.267 0.000 3.105 504 T HA 0.084 4.434 4.350 0.001 0.000 0.253 504 T C 0.719 175.531 174.700 0.185 0.000 1.047 504 T CA 0.201 62.411 62.100 0.184 0.000 0.944 504 T CB -0.418 68.542 68.868 0.154 0.000 1.016 504 T HN 0.719 nan 8.240 nan 0.000 0.544 505 N N -0.029 118.817 118.700 0.243 0.000 2.299 505 N HA 0.317 5.057 4.740 0.001 0.000 0.246 505 N C 1.598 177.250 175.510 0.237 0.000 1.254 505 N CA -0.124 53.063 53.050 0.227 0.000 0.879 505 N CB -0.086 38.577 38.487 0.294 0.000 1.214 505 N HN 0.165 nan 8.380 nan 0.000 0.510 506 G N 1.874 110.778 108.800 0.172 0.000 2.802 506 G HA2 -0.348 3.613 3.960 0.001 0.000 0.222 506 G HA3 -0.348 3.613 3.960 0.001 0.000 0.222 506 G C 1.224 176.177 174.900 0.090 0.000 1.248 506 G CA 1.442 46.619 45.100 0.128 0.000 0.787 506 G HN 0.350 nan 8.290 nan 0.000 0.643 507 L N 1.345 122.555 121.223 -0.021 0.000 2.357 507 L HA -0.110 4.230 4.340 0.001 0.000 0.220 507 L C 3.025 179.854 176.870 -0.068 0.000 1.123 507 L CA 0.778 55.536 54.840 -0.136 0.000 0.782 507 L CB -0.764 41.245 42.059 -0.083 0.000 0.910 507 L HN 0.375 nan 8.230 nan 0.000 0.442 508 G N -0.358 108.444 108.800 0.002 0.000 2.443 508 G HA2 -0.205 3.755 3.960 0.001 0.000 0.219 508 G HA3 -0.205 3.755 3.960 0.001 0.000 0.219 508 G C 0.965 175.715 174.900 -0.250 0.000 1.131 508 G CA 0.314 45.328 45.100 -0.144 0.000 0.775 508 G HN 0.379 nan 8.290 nan 0.000 0.547 509 F N -0.089 119.833 119.950 -0.047 0.000 2.668 509 F HA 0.512 5.040 4.527 0.001 0.000 0.301 509 F C 0.618 176.426 175.800 0.013 0.000 1.106 509 F CA -0.533 57.476 58.000 0.015 0.000 1.289 509 F CB 0.337 39.352 39.000 0.025 0.000 1.006 509 F HN -0.104 nan 8.300 nan 0.000 0.535 510 M N 1.349 120.950 119.600 0.001 0.000 2.318 510 M HA 0.366 4.846 4.480 0.001 0.000 0.347 510 M C -2.575 173.674 176.300 -0.084 0.000 1.175 510 M CA -2.833 52.318 55.300 -0.247 0.000 1.075 510 M CB 0.796 32.899 32.600 -0.828 0.000 1.614 510 M HN -0.245 nan 8.290 nan 0.000 0.456 511 P HA -0.001 nan 4.420 nan 0.000 0.267 511 P C -0.143 177.279 177.300 0.203 0.000 1.209 511 P CA -0.073 62.914 63.100 -0.188 0.000 0.763 511 P CB 0.202 31.636 31.700 -0.443 0.000 0.816 512 N N 3.350 122.216 118.700 0.276 0.000 2.374 512 N HA -0.060 4.680 4.740 0.001 0.000 0.269 512 N C 1.051 176.653 175.510 0.153 0.000 1.310 512 N CA 0.275 53.419 53.050 0.156 0.000 0.877 512 N CB 0.666 39.154 38.487 0.002 0.000 1.096 512 N HN 0.105 nan 8.380 nan 0.000 0.484 513 V N 1.582 121.607 119.914 0.184 0.000 3.305 513 V HA -0.071 4.050 4.120 0.001 0.000 0.269 513 V C 1.813 177.921 176.094 0.023 0.000 1.157 513 V CA 0.967 63.341 62.300 0.123 0.000 1.157 513 V CB -0.482 31.397 31.823 0.092 0.000 0.772 513 V HN 0.474 nan 8.190 nan 0.000 0.498 514 S N 1.518 117.199 115.700 -0.030 0.000 2.371 514 S HA 0.178 4.649 4.470 0.001 0.000 0.221 514 S C 2.230 176.743 174.600 -0.146 0.000 1.036 514 S CA 1.212 59.373 58.200 -0.065 0.000 0.965 514 S CB -0.351 62.812 63.200 -0.061 0.000 0.845 514 S HN 0.769 nan 8.310 nan 0.000 0.475 515 A N 0.388 123.025 122.820 -0.304 0.000 2.014 515 A HA 0.088 4.408 4.320 0.001 0.000 0.218 515 A C 0.197 177.376 177.584 -0.675 0.000 1.163 515 A CA 0.854 52.543 52.037 -0.580 0.000 0.652 515 A CB -0.328 18.119 19.000 -0.922 0.000 0.808 515 A HN 0.536 nan 8.150 nan 0.000 0.449 516 Y N -0.674 119.649 120.300 0.038 0.000 2.658 516 Y HA 0.380 4.930 4.550 0.001 0.000 0.362 516 Y C -2.808 173.121 175.900 0.048 0.000 1.017 516 Y CA -3.826 54.313 58.100 0.064 0.000 1.134 516 Y CB -0.325 38.193 38.460 0.096 0.000 1.144 516 Y HN 0.067 nan 8.280 nan 0.000 0.655 517 P HA 0.047 nan 4.420 nan 0.000 0.266 517 P C 0.815 178.154 177.300 0.065 0.000 1.186 517 P CA 0.263 63.398 63.100 0.059 0.000 0.767 517 P CB 0.897 32.616 31.700 0.032 0.000 0.820 518 R N 4.338 124.856 120.500 0.029 0.000 2.120 518 R HA -0.094 4.246 4.340 0.001 0.000 0.234 518 R C -0.551 175.756 176.300 0.012 0.000 1.123 518 R CA 1.658 57.766 56.100 0.014 0.000 0.975 518 R CB -1.516 28.772 30.300 -0.019 0.000 0.866 518 R HN 0.616 nan 8.270 nan 0.000 0.446 519 P HA -0.006 nan 4.420 nan 0.000 0.222 519 P C -0.374 176.934 177.300 0.014 0.000 1.157 519 P CA 0.880 63.984 63.100 0.006 0.000 0.816 519 P CB 0.036 31.737 31.700 0.002 0.000 0.813 520 N N 0.739 119.456 118.700 0.028 0.000 3.111 520 N HA 0.216 4.956 4.740 0.001 0.000 0.302 520 N C 1.157 176.698 175.510 0.052 0.000 1.317 520 N CA 0.043 53.116 53.050 0.038 0.000 1.151 520 N CB -0.311 38.205 38.487 0.047 0.000 1.456 520 N HN 0.148 nan 8.380 nan 0.000 0.547 521 A N -0.646 122.191 122.820 0.028 0.000 1.935 521 A HA 0.022 4.343 4.320 0.001 0.000 0.214 521 A C 2.066 179.645 177.584 -0.008 0.000 1.178 521 A CA 0.772 52.816 52.037 0.011 0.000 0.640 521 A CB -0.018 18.976 19.000 -0.010 0.000 0.825 521 A HN 0.323 nan 8.150 nan 0.000 0.447 522 S N 0.525 116.221 115.700 -0.006 0.000 2.522 522 S HA 0.013 4.483 4.470 0.001 0.000 0.227 522 S C 0.391 174.991 174.600 0.001 0.000 0.986 522 S CA 0.079 58.272 58.200 -0.012 0.000 0.929 522 S CB -0.122 63.071 63.200 -0.011 0.000 0.769 522 S HN 0.512 nan 8.310 nan 0.000 0.529 523 E N 1.425 121.637 120.200 0.020 0.000 2.366 523 E HA 0.198 4.548 4.350 0.001 0.000 0.266 523 E C 1.184 177.812 176.600 0.047 0.000 1.015 523 E CA 0.017 56.438 56.400 0.035 0.000 0.906 523 E CB 0.798 30.529 29.700 0.051 0.000 0.979 523 E HN 0.228 nan 8.360 nan 0.000 0.443 524 A N 5.034 127.878 122.820 0.040 0.000 1.903 524 A HA -0.298 4.022 4.320 0.001 0.000 0.219 524 A C 1.990 179.629 177.584 0.091 0.000 1.191 524 A CA 2.226 54.291 52.037 0.046 0.000 0.638 524 A CB -0.366 18.658 19.000 0.040 0.000 0.823 524 A HN 0.645 nan 8.150 nan 0.000 0.451 525 K N -0.282 120.189 120.400 0.119 0.000 2.281 525 K HA -0.083 4.237 4.320 0.001 0.000 0.203 525 K C 1.134 177.951 176.600 0.362 0.000 1.046 525 K CA 1.414 57.816 56.287 0.192 0.000 0.938 525 K CB -0.159 32.422 32.500 0.135 0.000 0.737 525 K HN 0.412 nan 8.250 nan 0.000 0.458 526 S N 0.556 116.443 115.700 0.312 0.000 2.660 526 S HA 0.104 4.575 4.470 0.001 0.000 0.227 526 S C -0.596 174.064 174.600 0.100 0.000 0.948 526 S CA -0.050 58.387 58.200 0.396 0.000 0.948 526 S CB 0.216 63.573 63.200 0.263 0.000 0.779 526 S HN 0.312 nan 8.310 nan 0.000 0.487 527 Q N 0.831 120.670 119.800 0.066 0.000 2.347 527 Q HA 0.542 4.882 4.340 0.001 0.000 0.271 527 Q C -1.069 174.907 176.000 -0.041 0.000 1.064 527 Q CA -0.171 55.550 55.803 -0.137 0.000 0.800 527 Q CB 2.453 31.126 28.738 -0.108 0.000 1.304 527 Q HN 0.251 nan 8.270 nan 0.000 0.438 528 M N 3.148 122.655 119.600 -0.155 0.000 2.046 528 M HA 0.461 4.942 4.480 0.001 0.000 0.309 528 M C -1.828 174.437 176.300 -0.060 0.000 0.935 528 M CA -0.644 54.665 55.300 0.015 0.000 0.915 528 M CB 1.008 33.713 32.600 0.175 0.000 1.474 528 M HN 0.400 nan 8.290 nan 0.000 0.415 529 V N 3.632 123.531 119.914 -0.025 0.000 2.630 529 V HA 0.856 4.976 4.120 0.001 0.000 0.305 529 V C -0.195 175.902 176.094 0.005 0.000 1.046 529 V CA -0.378 61.896 62.300 -0.044 0.000 0.934 529 V CB 1.801 33.593 31.823 -0.051 0.000 1.003 529 V HN 0.976 nan 8.190 nan 0.000 0.451 530 S N 3.367 119.068 115.700 0.002 0.000 2.688 530 S HA 0.786 5.257 4.470 0.001 0.000 0.275 530 S C -1.433 173.179 174.600 0.020 0.000 1.175 530 S CA -0.797 57.424 58.200 0.036 0.000 0.818 530 S CB 1.778 65.026 63.200 0.081 0.000 1.157 530 S HN 0.638 nan 8.310 nan 0.000 0.482 531 L N 1.252 122.489 121.223 0.024 0.000 2.313 531 L HA 0.823 5.163 4.340 0.001 0.000 0.283 531 L C -0.214 176.633 176.870 -0.037 0.000 1.013 531 L CA 0.472 55.286 54.840 -0.043 0.000 0.816 531 L CB 1.671 43.688 42.059 -0.071 0.000 1.236 531 L HN 1.048 nan 8.230 nan 0.000 0.419 532 T N 2.906 117.407 114.554 -0.088 0.000 2.865 532 T HA 0.614 4.964 4.350 0.001 0.000 0.294 532 T C -1.621 172.981 174.700 -0.163 0.000 1.119 532 T CA -0.308 61.812 62.100 0.033 0.000 1.007 532 T CB 0.744 69.733 68.868 0.201 0.000 1.225 532 T HN 0.288 nan 8.240 nan 0.000 0.515 533 Y N 1.442 121.756 120.300 0.025 0.000 2.364 533 Y HA 0.591 5.141 4.550 0.001 0.000 0.340 533 Y C 0.051 175.870 175.900 -0.135 0.000 0.975 533 Y CA -1.327 56.748 58.100 -0.042 0.000 1.089 533 Y CB 1.129 39.564 38.460 -0.041 0.000 1.192 533 Y HN 0.454 nan 8.280 nan 0.000 0.454 534 L N 4.204 125.363 121.223 -0.106 0.000 2.559 534 L HA 0.024 4.365 4.340 0.001 0.000 0.274 534 L C 0.588 177.323 176.870 -0.226 0.000 1.205 534 L CA 0.824 55.504 54.840 -0.268 0.000 0.907 534 L CB -0.136 41.662 42.059 -0.435 0.000 1.153 534 L HN 0.905 nan 8.230 nan 0.000 0.490 535 Q N 3.169 122.811 119.800 -0.263 0.000 2.282 535 Q HA -0.237 4.104 4.340 0.001 0.000 0.182 535 Q C 1.010 176.932 176.000 -0.131 0.000 0.609 535 Q CA 1.019 56.703 55.803 -0.199 0.000 1.397 535 Q CB -1.968 26.670 28.738 -0.166 0.000 1.458 535 Q HN 1.352 nan 8.270 nan 0.000 0.852 536 G N 0.672 109.419 108.800 -0.090 0.000 2.132 536 G HA2 -0.275 3.686 3.960 0.001 0.000 0.234 536 G HA3 -0.275 3.686 3.960 0.001 0.000 0.234 536 G C -0.503 174.350 174.900 -0.079 0.000 0.989 536 G CA 0.151 45.215 45.100 -0.060 0.000 0.676 536 G HN 0.365 nan 8.290 nan 0.000 0.522 537 D N 1.197 121.561 120.400 -0.060 0.000 2.396 537 D HA 0.454 5.094 4.640 0.001 0.000 0.225 537 D C 1.758 178.014 176.300 -0.074 0.000 1.121 537 D CA 0.332 54.291 54.000 -0.068 0.000 0.853 537 D CB 0.658 41.430 40.800 -0.048 0.000 1.043 537 D HN 0.264 nan 8.370 nan 0.000 0.500 538 T N 0.259 114.664 114.554 -0.249 0.000 3.541 538 T HA -0.059 4.291 4.350 0.001 0.000 0.255 538 T C 1.078 175.728 174.700 -0.083 0.000 1.158 538 T CA 0.615 62.403 62.100 -0.521 0.000 1.000 538 T CB -0.468 68.097 68.868 -0.505 0.000 1.008 538 T HN 0.232 nan 8.240 nan 0.000 0.568 539 S N -0.873 114.879 115.700 0.086 0.000 2.666 539 S HA 0.313 4.784 4.470 0.001 0.000 0.239 539 S C 0.384 175.122 174.600 0.230 0.000 1.031 539 S CA -0.804 57.485 58.200 0.149 0.000 1.015 539 S CB 0.087 63.337 63.200 0.083 0.000 0.981 539 S HN 0.460 nan 8.310 nan 0.000 0.547 540 K N 3.616 124.162 120.400 0.243 0.000 2.602 540 K HA 0.351 4.671 4.320 0.001 0.000 0.201 540 K C -2.980 173.696 176.600 0.126 0.000 1.070 540 K CA -1.908 54.457 56.287 0.131 0.000 1.026 540 K CB 1.313 33.654 32.500 -0.265 0.000 1.534 540 K HN 0.343 nan 8.250 nan 0.000 0.560 541 P HA 0.106 nan 4.420 nan 0.000 0.271 541 P C -0.231 177.064 177.300 -0.009 0.000 1.216 541 P CA -0.035 62.962 63.100 -0.171 0.000 0.771 541 P CB 0.810 32.439 31.700 -0.118 0.000 0.864 542 I N -0.863 119.633 120.570 -0.124 0.000 3.322 542 I HA 0.729 4.900 4.170 0.001 0.000 0.313 542 I C -0.895 175.236 176.117 0.024 0.000 1.129 542 I CA -1.071 60.268 61.300 0.065 0.000 0.963 542 I CB 2.318 40.400 38.000 0.136 0.000 1.273 542 I HN 0.201 nan 8.210 nan 0.000 0.473 543 T N 2.345 116.958 114.554 0.098 0.000 2.841 543 T HA 0.556 4.907 4.350 0.001 0.000 0.283 543 T C -0.994 173.730 174.700 0.041 0.000 1.000 543 T CA -0.652 61.476 62.100 0.046 0.000 0.977 543 T CB 1.291 70.165 68.868 0.011 0.000 0.979 543 T HN 0.693 nan 8.240 nan 0.000 0.446 544 M N 4.695 124.273 119.600 -0.035 0.000 2.383 544 M HA 0.558 5.039 4.480 0.001 0.000 0.325 544 M C -1.203 174.943 176.300 -0.256 0.000 1.092 544 M CA -0.734 54.413 55.300 -0.254 0.000 0.961 544 M CB 1.323 33.827 32.600 -0.161 0.000 1.672 544 M HN 0.596 nan 8.290 nan 0.000 0.438 545 K N 4.699 124.864 120.400 -0.392 0.000 2.579 545 K HA 0.512 4.832 4.320 0.001 0.000 0.250 545 K C -2.076 174.231 176.600 -0.487 0.000 0.952 545 K CA -0.586 55.497 56.287 -0.340 0.000 0.857 545 K CB 1.645 33.980 32.500 -0.275 0.000 1.123 545 K HN 0.602 nan 8.250 nan 0.000 0.433 546 V N 3.273 122.884 119.914 -0.505 0.000 2.407 546 V HA 0.551 4.672 4.120 0.001 0.000 0.278 546 V C -0.036 175.487 176.094 -0.951 0.000 1.037 546 V CA -0.653 61.172 62.300 -0.791 0.000 0.900 546 V CB 1.063 32.473 31.823 -0.690 0.000 0.983 546 V HN 0.871 nan 8.190 nan 0.000 0.459 547 A N 5.219 127.465 122.820 -0.957 0.000 2.350 547 A HA 0.922 5.242 4.320 0.001 0.000 0.324 547 A C -1.106 175.950 177.584 -0.881 0.000 1.118 547 A CA -0.405 51.147 52.037 -0.807 0.000 0.783 547 A CB 0.832 19.565 19.000 -0.446 0.000 1.236 547 A HN 0.580 nan 8.150 nan 0.000 0.457 548 F N 1.392 121.140 119.950 -0.337 0.000 2.443 548 F HA 0.388 4.915 4.527 0.001 0.000 0.335 548 F C 0.930 176.632 175.800 -0.163 0.000 1.104 548 F CA -1.005 56.762 58.000 -0.389 0.000 1.013 548 F CB 1.061 39.565 39.000 -0.828 0.000 1.136 548 F HN 0.653 nan 8.300 nan 0.000 0.470 549 N N 1.000 119.756 118.700 0.094 0.000 2.696 549 N HA -0.189 4.551 4.740 0.001 0.000 0.249 549 N C 1.030 176.572 175.510 0.052 0.000 1.090 549 N CA 0.977 54.088 53.050 0.101 0.000 0.716 549 N CB -1.025 37.555 38.487 0.154 0.000 1.020 549 N HN 0.985 nan 8.380 nan 0.000 0.548 550 G N -1.089 107.717 108.800 0.011 0.000 3.189 550 G HA2 0.313 4.273 3.960 0.001 0.000 0.225 550 G HA3 0.313 4.273 3.960 0.001 0.000 0.225 550 G C 0.753 175.652 174.900 -0.003 0.000 1.159 550 G CA 0.096 45.193 45.100 -0.004 0.000 0.763 550 G HN 0.337 nan 8.290 nan 0.000 0.549 551 I N 1.561 122.137 120.570 0.011 0.000 3.064 551 I HA 0.214 4.385 4.170 0.001 0.000 0.323 551 I C 0.830 176.946 176.117 -0.002 0.000 1.501 551 I CA -0.334 60.960 61.300 -0.010 0.000 0.890 551 I CB 0.175 38.172 38.000 -0.006 0.000 1.602 551 I HN 0.039 nan 8.210 nan 0.000 0.586 552 T N -1.927 112.631 114.554 0.006 0.000 2.770 552 T HA 0.517 4.868 4.350 0.001 0.000 0.281 552 T C 0.414 175.102 174.700 -0.020 0.000 0.981 552 T CA -0.464 61.640 62.100 0.006 0.000 0.955 552 T CB 1.126 69.980 68.868 -0.024 0.000 1.060 552 T HN 0.169 nan 8.240 nan 0.000 0.531 553 S N 1.948 117.633 115.700 -0.024 0.000 2.158 553 S HA 0.467 4.938 4.470 0.001 0.000 0.160 553 S C 0.163 174.739 174.600 -0.039 0.000 1.693 553 S CA -0.817 57.367 58.200 -0.027 0.000 1.251 553 S CB -0.495 62.696 63.200 -0.015 0.000 1.153 553 S HN 0.688 nan 8.310 nan 0.000 0.439 554 L N 1.262 122.453 121.223 -0.053 0.000 6.267 554 L HA -0.373 3.968 4.340 0.001 0.000 0.053 554 L C 1.602 178.408 176.870 -0.106 0.000 2.435 554 L CA 1.665 56.467 54.840 -0.062 0.000 1.548 554 L CB -1.797 40.240 42.059 -0.037 0.000 2.870 554 L HN 0.608 nan 8.230 nan 0.000 1.048 555 N N 0.924 119.575 118.700 -0.081 0.000 2.659 555 N HA -0.029 4.712 4.740 0.001 0.000 0.194 555 N C 0.904 176.295 175.510 -0.198 0.000 1.140 555 N CA 0.447 53.432 53.050 -0.109 0.000 0.936 555 N CB -0.134 38.343 38.487 -0.017 0.000 0.970 555 N HN 0.603 nan 8.380 nan 0.000 0.449 556 G N -0.445 108.261 108.800 -0.158 0.000 2.588 556 G HA2 0.352 4.312 3.960 0.001 0.000 0.278 556 G HA3 0.352 4.312 3.960 0.001 0.000 0.278 556 G C -0.766 173.936 174.900 -0.329 0.000 1.307 556 G CA -0.184 44.863 45.100 -0.088 0.000 1.016 556 G HN 0.109 nan 8.290 nan 0.000 0.503 557 Y N -1.540 118.861 120.300 0.168 0.000 2.677 557 Y HA 0.617 5.168 4.550 0.001 0.000 0.334 557 Y C 0.429 176.494 175.900 0.274 0.000 1.154 557 Y CA -0.209 57.988 58.100 0.162 0.000 1.070 557 Y CB 2.381 40.897 38.460 0.093 0.000 1.294 557 Y HN 0.934 nan 8.280 nan 0.000 0.475 558 S N 0.086 116.026 115.700 0.400 0.000 2.643 558 S HA 0.779 5.249 4.470 0.001 0.000 0.266 558 S C -2.293 172.429 174.600 0.202 0.000 1.130 558 S CA -1.023 57.394 58.200 0.362 0.000 0.817 558 S CB 1.389 64.702 63.200 0.190 0.000 1.107 558 S HN 0.620 nan 8.310 nan 0.000 0.471 559 L N 0.857 122.164 121.223 0.140 0.000 2.516 559 L HA 0.609 4.949 4.340 0.001 0.000 0.267 559 L C -1.191 175.480 176.870 -0.330 0.000 0.957 559 L CA -0.353 54.403 54.840 -0.140 0.000 0.860 559 L CB 2.629 44.674 42.059 -0.022 0.000 1.265 559 L HN 0.905 nan 8.230 nan 0.000 0.403 560 T N 3.011 117.201 114.554 -0.606 0.000 2.791 560 T HA 0.568 4.919 4.350 0.001 0.000 0.288 560 T C -0.749 173.398 174.700 -0.922 0.000 0.999 560 T CA -0.254 61.449 62.100 -0.661 0.000 0.952 560 T CB 0.532 69.135 68.868 -0.443 0.000 0.938 560 T HN 0.088 nan 8.240 nan 0.000 0.444 561 F N 3.666 123.277 119.950 -0.567 0.000 2.411 561 F HA 0.586 5.114 4.527 0.001 0.000 0.352 561 F C 0.373 175.667 175.800 -0.845 0.000 1.123 561 F CA -1.015 56.516 58.000 -0.783 0.000 1.044 561 F CB 1.242 39.782 39.000 -0.767 0.000 1.135 561 F HN 0.118 nan 8.300 nan 0.000 0.461 562 M N 4.065 123.220 119.600 -0.742 0.000 2.190 562 M HA 0.254 4.735 4.480 0.001 0.000 0.312 562 M C -1.400 174.586 176.300 -0.524 0.000 0.990 562 M CA -0.586 54.426 55.300 -0.481 0.000 0.927 562 M CB 1.899 34.317 32.600 -0.304 0.000 1.571 562 M HN 0.602 nan 8.290 nan 0.000 0.427 563 W N 3.266 124.582 121.300 0.027 0.000 2.318 563 W HA 0.513 5.173 4.660 0.001 0.000 0.315 563 W C -0.024 176.523 176.519 0.047 0.000 1.033 563 W CA -0.409 56.991 57.345 0.092 0.000 1.275 563 W CB 1.629 31.260 29.460 0.286 0.000 1.250 563 W HN 0.670 nan 8.180 nan 0.000 0.421 564 S N 0.132 115.942 115.700 0.183 0.000 2.811 564 S HA 0.817 5.288 4.470 0.001 0.000 0.311 564 S C 0.468 175.154 174.600 0.145 0.000 1.152 564 S CA -0.127 58.148 58.200 0.124 0.000 0.864 564 S CB 2.052 65.276 63.200 0.040 0.000 1.226 564 S HN 0.994 nan 8.310 nan 0.000 0.541 565 G N -0.320 108.546 108.800 0.111 0.000 2.132 565 G HA2 -0.183 3.778 3.960 0.001 0.000 0.228 565 G HA3 -0.183 3.778 3.960 0.001 0.000 0.228 565 G C 0.336 175.357 174.900 0.201 0.000 1.000 565 G CA 0.256 45.425 45.100 0.114 0.000 0.693 565 G HN 0.724 nan 8.290 nan 0.000 0.515 566 L N 0.363 121.710 121.223 0.208 0.000 2.395 566 L HA 0.049 4.389 4.340 0.001 0.000 0.218 566 L C 2.714 179.699 176.870 0.192 0.000 1.130 566 L CA 1.210 56.233 54.840 0.305 0.000 0.826 566 L CB -0.237 41.950 42.059 0.214 0.000 0.941 566 L HN 0.272 nan 8.230 nan 0.000 0.451 567 S N 0.202 115.935 115.700 0.054 0.000 2.442 567 S HA -0.098 4.373 4.470 0.001 0.000 0.236 567 S C 1.409 175.932 174.600 -0.128 0.000 1.007 567 S CA 0.831 59.020 58.200 -0.017 0.000 0.965 567 S CB -0.301 62.883 63.200 -0.026 0.000 0.773 567 S HN 0.493 nan 8.310 nan 0.000 0.504 568 N N 0.661 119.164 118.700 -0.329 0.000 2.501 568 N HA 0.018 4.758 4.740 0.001 0.000 0.195 568 N C -0.792 174.127 175.510 -0.984 0.000 1.213 568 N CA 0.527 53.172 53.050 -0.675 0.000 0.864 568 N CB 0.096 38.056 38.487 -0.879 0.000 0.999 568 N HN 0.511 nan 8.380 nan 0.000 0.454 569 Y N -0.030 120.298 120.300 0.046 0.000 2.685 569 Y HA 0.331 4.881 4.550 0.001 0.000 0.284 569 Y C 0.088 176.016 175.900 0.047 0.000 0.944 569 Y CA -0.964 57.165 58.100 0.050 0.000 1.107 569 Y CB 0.137 38.638 38.460 0.067 0.000 1.188 569 Y HN -0.176 nan 8.280 nan 0.000 0.635 570 I N 1.657 122.289 120.570 0.103 0.000 2.813 570 I HA -0.077 4.094 4.170 0.001 0.000 0.287 570 I C 0.890 177.057 176.117 0.083 0.000 1.196 570 I CA 0.456 61.804 61.300 0.081 0.000 1.421 570 I CB 0.194 38.217 38.000 0.037 0.000 1.365 570 I HN 0.585 nan 8.210 nan 0.000 0.591 571 N N 3.064 121.806 118.700 0.070 0.000 2.776 571 N HA -0.187 4.554 4.740 0.001 0.000 0.249 571 N C -0.290 175.260 175.510 0.067 0.000 1.111 571 N CA 0.637 53.721 53.050 0.057 0.000 0.711 571 N CB -0.651 37.862 38.487 0.044 0.000 1.065 571 N HN 0.677 nan 8.380 nan 0.000 0.556 572 Q N -0.077 119.777 119.800 0.089 0.000 2.394 572 Q HA 0.434 4.775 4.340 0.001 0.000 0.273 572 Q C -2.531 173.514 176.000 0.075 0.000 1.089 572 Q CA -1.706 54.145 55.803 0.079 0.000 0.812 572 Q CB 2.808 31.605 28.738 0.099 0.000 1.353 572 Q HN -0.006 nan 8.270 nan 0.000 0.438 573 P HA -0.046 nan 4.420 nan 0.000 0.267 573 P C -1.013 176.297 177.300 0.018 0.000 1.209 573 P CA 0.165 63.280 63.100 0.025 0.000 0.763 573 P CB 0.238 31.927 31.700 -0.019 0.000 0.816 574 F N 3.669 123.584 119.950 -0.059 0.000 2.410 574 F HA 0.480 5.007 4.527 0.001 0.000 0.348 574 F C 0.282 175.999 175.800 -0.138 0.000 1.106 574 F CA 0.639 58.584 58.000 -0.091 0.000 1.163 574 F CB 0.930 39.886 39.000 -0.073 0.000 1.129 574 F HN 0.357 nan 8.300 nan 0.000 0.516 575 S N 2.872 117.848 115.700 -1.207 0.000 2.597 575 S HA 0.603 5.074 4.470 0.001 0.000 0.274 575 S C -1.025 172.993 174.600 -0.970 0.000 1.132 575 S CA -0.252 57.402 58.200 -0.910 0.000 0.835 575 S CB 1.013 63.952 63.200 -0.435 0.000 1.092 575 S HN 1.014 nan 8.310 nan 0.000 0.457 576 T N 1.206 115.311 114.554 -0.749 0.000 2.906 576 T HA 0.856 5.207 4.350 0.001 0.000 0.295 576 T C -3.034 171.477 174.700 -0.313 0.000 1.075 576 T CA -1.718 60.034 62.100 -0.580 0.000 1.005 576 T CB 1.307 69.702 68.868 -0.788 0.000 1.136 576 T HN 0.389 nan 8.240 nan 0.000 0.498 577 P HA 0.405 nan 4.420 nan 0.000 0.297 577 P C -0.507 176.771 177.300 -0.036 0.000 1.303 577 P CA -0.758 62.295 63.100 -0.078 0.000 0.753 577 P CB 0.288 31.982 31.700 -0.011 0.000 1.281 578 S N -0.323 115.384 115.700 0.012 0.000 2.422 578 S HA 0.235 4.705 4.470 0.001 0.000 0.283 578 S C -0.318 174.353 174.600 0.120 0.000 1.163 578 S CA -0.207 58.028 58.200 0.059 0.000 1.054 578 S CB -1.019 62.217 63.200 0.059 0.000 0.967 578 S HN 0.282 nan 8.310 nan 0.000 0.499 579 C N 3.842 123.254 119.300 0.186 0.000 2.355 579 C HA 0.710 5.171 4.460 0.001 0.000 0.332 579 C C 0.894 176.104 174.990 0.367 0.000 1.255 579 C CA -1.097 58.083 59.018 0.270 0.000 1.792 579 C CB 0.581 28.531 27.740 0.349 0.000 2.300 579 C HN 0.885 nan 8.230 nan 0.000 0.515 580 S N 1.897 117.798 115.700 0.335 0.000 2.617 580 S HA 0.929 5.399 4.470 0.001 0.000 0.283 580 S C -0.833 174.069 174.600 0.503 0.000 1.189 580 S CA -0.445 57.959 58.200 0.341 0.000 1.036 580 S CB 1.145 64.450 63.200 0.174 0.000 1.014 580 S HN 0.950 nan 8.310 nan 0.000 0.522 581 F N -1.837 118.240 119.950 0.211 0.000 2.719 581 F HA 0.821 5.349 4.527 0.001 0.000 0.309 581 F C -0.867 175.070 175.800 0.229 0.000 1.138 581 F CA -0.786 57.363 58.000 0.248 0.000 0.943 581 F CB 0.867 40.072 39.000 0.343 0.000 1.304 581 F HN 0.910 nan 8.300 nan 0.000 0.445 582 S N 0.698 116.522 115.700 0.208 0.000 2.607 582 S HA 0.932 5.403 4.470 0.001 0.000 0.273 582 S C -1.743 172.959 174.600 0.169 0.000 1.148 582 S CA -0.527 57.659 58.200 -0.023 0.000 0.833 582 S CB 2.540 65.703 63.200 -0.063 0.000 1.130 582 S HN 1.987 nan 8.310 nan 0.000 0.470 583 Y N -1.552 118.719 120.300 -0.048 0.000 2.713 583 Y HA 0.693 5.243 4.550 0.001 0.000 0.335 583 Y C -1.655 174.172 175.900 -0.122 0.000 1.222 583 Y CA -1.696 56.269 58.100 -0.225 0.000 1.061 583 Y CB 0.301 38.235 38.460 -0.876 0.000 1.314 583 Y HN 0.729 nan 8.280 nan 0.000 0.453 584 I N 2.970 123.687 120.570 0.246 0.000 2.416 584 I HA 0.268 4.439 4.170 0.001 0.000 0.288 584 I C 0.437 176.719 176.117 0.274 0.000 1.051 584 I CA -0.446 60.958 61.300 0.173 0.000 1.375 584 I CB 1.395 39.459 38.000 0.106 0.000 1.407 584 I HN 0.792 nan 8.210 nan 0.000 0.516 585 T N 1.937 116.563 114.554 0.120 0.000 2.897 585 T HA 0.071 4.421 4.350 0.001 0.000 0.294 585 T C 0.661 175.395 174.700 0.056 0.000 1.004 585 T CA -0.687 61.482 62.100 0.115 0.000 1.106 585 T CB 1.641 70.494 68.868 -0.025 0.000 0.949 585 T HN 0.603 nan 8.240 nan 0.000 0.520 586 Q N 1.135 120.961 119.800 0.043 0.000 2.364 586 Q HA 0.059 4.399 4.340 0.001 0.000 0.209 586 Q C 0.563 176.565 176.000 0.003 0.000 0.977 586 Q CA 1.463 57.283 55.803 0.030 0.000 0.885 586 Q CB -0.021 28.715 28.738 -0.004 0.000 0.941 586 Q HN 0.911 nan 8.270 nan 0.000 0.464 587 E N 0.000 120.184 120.200 -0.027 0.000 2.725 587 E HA 0.000 4.351 4.350 0.001 0.000 0.291 587 E CA 0.000 56.379 56.400 -0.034 0.000 0.976 587 E CB 0.000 29.685 29.700 -0.026 0.000 0.812 587 E HN 0.000 nan 8.360 nan 0.000 0.440