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 3mnm_1_A DATA FIRST_RESID 471 DATA SEQUENCE ARTLVNQSPN LKIEFEISRE SNSVIRIXSF FTNLSSSPIS NLVFLLAVPK DATA SEQUENCE SMSLXLQPQS SNFMIGNAKD GISQEGTIEN APANXXXALX VKWKVNYSVN DATA SEQUENCE STQAEETAVF TLPNV 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 471 A HA 0.000 nan 4.320 nan 0.000 0.244 471 A C 0.000 177.577 177.584 -0.012 0.000 1.274 471 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 471 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 472 R N 0.972 121.446 120.500 -0.044 0.000 2.349 472 R HA 0.596 4.937 4.340 0.002 0.000 0.299 472 R C -0.718 175.574 176.300 -0.014 0.000 1.027 472 R CA -0.180 55.892 56.100 -0.046 0.000 0.958 472 R CB 1.382 31.607 30.300 -0.124 0.000 1.047 472 R HN 0.733 nan 8.270 nan 0.000 0.468 473 T N 3.496 118.063 114.554 0.021 0.000 2.795 473 T HA 0.174 4.525 4.350 0.002 0.000 0.282 473 T C 0.174 174.813 174.700 -0.100 0.000 0.980 473 T CA -0.642 61.481 62.100 0.038 0.000 1.012 473 T CB 1.149 70.136 68.868 0.199 0.000 0.936 473 T HN 0.142 nan 8.240 nan 0.000 0.457 474 L N 5.251 126.425 121.223 -0.083 0.000 2.360 474 L HA 0.234 4.575 4.340 0.002 0.000 0.276 474 L C 0.697 177.417 176.870 -0.251 0.000 1.121 474 L CA 0.478 55.213 54.840 -0.175 0.000 0.845 474 L CB 0.711 42.718 42.059 -0.087 0.000 1.143 474 L HN 0.560 nan 8.230 nan 0.000 0.452 475 V N 5.102 124.674 119.914 -0.571 0.000 2.690 475 V HA 0.178 4.299 4.120 0.002 0.000 0.240 475 V C 0.538 176.426 176.094 -0.345 0.000 1.078 475 V CA 0.399 62.218 62.300 -0.802 0.000 1.102 475 V CB -0.024 30.817 31.823 -1.635 0.000 0.800 475 V HN 0.886 nan 8.190 nan 0.000 0.479 476 N N -0.671 117.813 118.700 -0.359 0.000 2.636 476 N HA 0.372 5.114 4.740 0.002 0.000 0.261 476 N C -1.381 174.063 175.510 -0.109 0.000 1.195 476 N CA -0.489 52.498 53.050 -0.106 0.000 0.902 476 N CB 2.035 40.547 38.487 0.042 0.000 1.627 476 N HN 0.216 nan 8.380 nan 0.000 0.491 477 Q N 1.646 121.440 119.800 -0.011 0.000 2.292 477 Q HA 0.619 4.960 4.340 0.002 0.000 0.270 477 Q C -1.306 174.724 176.000 0.050 0.000 1.024 477 Q CA -0.588 55.211 55.803 -0.008 0.000 0.768 477 Q CB 1.074 29.798 28.738 -0.023 0.000 1.250 477 Q HN 0.723 nan 8.270 nan 0.000 0.447 478 S N 2.336 118.078 115.700 0.070 0.000 2.786 478 S HA 0.620 5.091 4.470 0.002 0.000 0.307 478 S C -2.013 172.636 174.600 0.081 0.000 1.121 478 S CA -1.129 57.133 58.200 0.104 0.000 0.975 478 S CB 1.027 64.331 63.200 0.173 0.000 1.220 478 S HN 0.566 nan 8.310 nan 0.000 0.550 479 P HA 0.064 nan 4.420 nan 0.000 0.220 479 P C 0.508 177.855 177.300 0.078 0.000 1.148 479 P CA 1.046 64.190 63.100 0.074 0.000 0.803 479 P CB -0.041 31.705 31.700 0.077 0.000 0.782 480 N N -1.730 117.038 118.700 0.113 0.000 2.332 480 N HA 0.140 4.881 4.740 0.002 0.000 0.190 480 N C 0.032 175.549 175.510 0.010 0.000 1.117 480 N CA 0.132 53.241 53.050 0.099 0.000 0.883 480 N CB 0.692 39.313 38.487 0.224 0.000 1.089 480 N HN 0.118 nan 8.380 nan 0.000 0.480 481 L N 0.758 121.986 121.223 0.009 0.000 2.464 481 L HA 0.387 4.728 4.340 0.002 0.000 0.266 481 L C -1.059 175.779 176.870 -0.052 0.000 0.965 481 L CA -0.537 54.261 54.840 -0.070 0.000 0.833 481 L CB 2.096 44.056 42.059 -0.166 0.000 1.296 481 L HN -0.203 nan 8.230 nan 0.000 0.405 482 K N 5.799 126.142 120.400 -0.094 0.000 2.235 482 K HA 0.666 4.987 4.320 0.002 0.000 0.266 482 K C -1.495 174.941 176.600 -0.274 0.000 0.980 482 K CA -0.514 55.683 56.287 -0.150 0.000 0.849 482 K CB 1.003 33.429 32.500 -0.125 0.000 1.098 482 K HN 0.709 nan 8.250 nan 0.000 0.445 483 I N 3.637 123.955 120.570 -0.420 0.000 2.406 483 I HA 0.299 4.470 4.170 0.002 0.000 0.290 483 I C -0.522 175.169 176.117 -0.710 0.000 0.999 483 I CA -0.689 60.166 61.300 -0.743 0.000 1.124 483 I CB 1.929 39.344 38.000 -0.975 0.000 1.289 483 I HN 0.607 nan 8.210 nan 0.000 0.441 484 E N 5.491 125.311 120.200 -0.633 0.000 2.288 484 E HA 0.576 4.927 4.350 0.002 0.000 0.268 484 E C -1.459 174.995 176.600 -0.242 0.000 0.885 484 E CA -0.687 55.442 56.400 -0.453 0.000 0.767 484 E CB 2.923 32.482 29.700 -0.234 0.000 1.220 484 E HN 0.361 nan 8.360 nan 0.000 0.427 485 F N 0.937 120.736 119.950 -0.252 0.000 2.480 485 F HA 0.336 4.864 4.527 0.002 0.000 0.329 485 F C 0.436 176.239 175.800 0.004 0.000 1.091 485 F CA -0.952 56.966 58.000 -0.137 0.000 0.972 485 F CB 1.737 40.635 39.000 -0.171 0.000 1.150 485 F HN 0.248 nan 8.300 nan 0.000 0.467 486 E N 4.009 124.386 120.200 0.295 0.000 2.109 486 E HA 0.422 4.773 4.350 0.002 0.000 0.278 486 E C -0.905 175.775 176.600 0.133 0.000 0.954 486 E CA -0.357 56.162 56.400 0.199 0.000 0.779 486 E CB 1.746 31.596 29.700 0.251 0.000 1.093 486 E HN 0.419 nan 8.360 nan 0.000 0.401 487 I N 2.638 123.281 120.570 0.122 0.000 2.406 487 I HA 0.285 4.457 4.170 0.002 0.000 0.290 487 I C -0.195 175.962 176.117 0.067 0.000 0.999 487 I CA -0.513 60.842 61.300 0.092 0.000 1.124 487 I CB 1.669 39.754 38.000 0.141 0.000 1.289 487 I HN 0.408 nan 8.210 nan 0.000 0.441 488 S N 5.385 121.112 115.700 0.044 0.000 2.546 488 S HA 0.618 5.089 4.470 0.002 0.000 0.274 488 S C -0.843 173.772 174.600 0.025 0.000 1.121 488 S CA -1.049 57.172 58.200 0.035 0.000 0.887 488 S CB 2.283 65.501 63.200 0.030 0.000 1.094 488 S HN 0.684 nan 8.310 nan 0.000 0.474 489 R N 0.506 121.020 120.500 0.023 0.000 2.349 489 R HA 0.449 4.791 4.340 0.002 0.000 0.299 489 R C 0.174 176.482 176.300 0.013 0.000 1.027 489 R CA -0.289 55.821 56.100 0.017 0.000 0.958 489 R CB 0.747 31.058 30.300 0.017 0.000 1.047 489 R HN 0.933 nan 8.270 nan 0.000 0.468 490 E N 1.017 121.223 120.200 0.010 0.000 2.421 490 E HA 0.086 4.438 4.350 0.002 0.000 0.209 490 E C -0.172 176.432 176.600 0.006 0.000 0.871 490 E CA -0.011 56.393 56.400 0.007 0.000 1.064 490 E CB 1.085 30.788 29.700 0.005 0.000 1.075 490 E HN 0.486 nan 8.360 nan 0.000 0.513 491 S N -1.492 114.212 115.700 0.006 0.000 2.720 491 S HA 0.365 4.836 4.470 0.002 0.000 0.287 491 S C 0.455 175.059 174.600 0.007 0.000 1.168 491 S CA 0.262 58.465 58.200 0.006 0.000 0.832 491 S CB 0.817 64.020 63.200 0.004 0.000 1.166 491 S HN 0.153 nan 8.310 nan 0.000 0.493 492 N N 0.114 118.818 118.700 0.006 0.000 2.364 492 N HA -0.061 4.680 4.740 0.002 0.000 0.183 492 N C 1.469 176.983 175.510 0.007 0.000 1.022 492 N CA 1.984 55.038 53.050 0.006 0.000 0.883 492 N CB -0.575 37.915 38.487 0.005 0.000 0.965 492 N HN 0.834 nan 8.380 nan 0.000 0.438 493 S N -2.202 113.501 115.700 0.006 0.000 2.733 493 S HA 0.429 4.900 4.470 0.002 0.000 0.247 493 S C -0.150 174.454 174.600 0.006 0.000 1.043 493 S CA -0.135 58.069 58.200 0.006 0.000 1.066 493 S CB 0.027 63.230 63.200 0.005 0.000 1.045 493 S HN 0.197 nan 8.310 nan 0.000 0.586 494 V N 2.819 122.736 119.914 0.006 0.000 2.409 494 V HA 0.539 4.661 4.120 0.002 0.000 0.291 494 V C -0.608 175.490 176.094 0.005 0.000 1.020 494 V CA -0.695 61.607 62.300 0.004 0.000 0.848 494 V CB 1.440 33.264 31.823 0.002 0.000 0.990 494 V HN 0.420 nan 8.190 nan 0.000 0.430 495 I N 4.333 124.905 120.570 0.004 0.000 2.412 495 I HA 0.544 4.716 4.170 0.002 0.000 0.296 495 I C 0.070 176.183 176.117 -0.006 0.000 0.987 495 I CA -0.767 60.536 61.300 0.005 0.000 1.180 495 I CB 1.892 39.899 38.000 0.012 0.000 1.340 495 I HN 0.523 nan 8.210 nan 0.000 0.455 496 R N 6.530 127.028 120.500 -0.004 0.000 2.265 496 R HA 0.663 5.004 4.340 0.002 0.000 0.319 496 R C -1.167 175.116 176.300 -0.029 0.000 1.006 496 R CA -0.111 55.979 56.100 -0.016 0.000 0.880 496 R CB 0.871 31.169 30.300 -0.004 0.000 1.077 496 R HN 0.693 nan 8.270 nan 0.000 0.454 500 F N 1.321 121.001 119.950 -0.449 0.000 2.529 500 F HA 0.724 5.252 4.527 0.001 0.000 0.320 500 F C -0.849 174.564 175.800 -0.645 0.000 1.118 500 F CA -0.744 57.042 58.000 -0.356 0.000 0.915 500 F CB 1.621 40.488 39.000 -0.222 0.000 1.161 500 F HN 0.603 nan 8.300 nan 0.000 0.445 501 F N 1.208 121.107 119.950 -0.086 0.000 2.449 501 F HA 0.554 5.082 4.527 0.002 0.000 0.342 501 F C 0.111 175.842 175.800 -0.115 0.000 1.127 501 F CA -0.712 57.184 58.000 -0.173 0.000 0.975 501 F CB 2.110 40.962 39.000 -0.246 0.000 1.146 501 F HN 0.236 nan 8.300 nan 0.000 0.444 502 T N 2.711 117.263 114.554 -0.004 0.000 2.792 502 T HA 0.199 4.551 4.350 0.002 0.000 0.280 502 T C -0.637 174.038 174.700 -0.040 0.000 0.990 502 T CA -0.792 61.293 62.100 -0.025 0.000 0.960 502 T CB 0.966 69.799 68.868 -0.058 0.000 0.939 502 T HN 0.359 nan 8.240 nan 0.000 0.439 503 N N 2.986 121.666 118.700 -0.033 0.000 2.430 503 N HA 0.210 4.951 4.740 0.002 0.000 0.265 503 N C 0.480 175.974 175.510 -0.027 0.000 1.100 503 N CA -0.405 52.620 53.050 -0.042 0.000 0.961 503 N CB 0.520 38.991 38.487 -0.027 0.000 1.075 503 N HN 0.550 nan 8.380 nan 0.000 0.478 504 L N 0.926 122.136 121.223 -0.023 0.000 2.607 504 L HA 0.207 4.548 4.340 0.002 0.000 0.228 504 L C 0.969 177.845 176.870 0.010 0.000 1.123 504 L CA -0.059 54.776 54.840 -0.007 0.000 0.890 504 L CB -0.053 42.004 42.059 -0.004 0.000 1.103 504 L HN 0.379 nan 8.230 nan 0.000 0.468 505 S N -1.117 114.593 115.700 0.016 0.000 2.616 505 S HA 0.214 4.686 4.470 0.002 0.000 0.277 505 S C 1.223 175.838 174.600 0.024 0.000 1.234 505 S CA -0.475 57.743 58.200 0.031 0.000 1.028 505 S CB 1.680 64.911 63.200 0.051 0.000 0.988 505 S HN 0.102 nan 8.310 nan 0.000 0.522 506 S N 2.027 117.743 115.700 0.026 0.000 2.522 506 S HA 0.109 4.581 4.470 0.002 0.000 0.227 506 S C 0.558 175.173 174.600 0.027 0.000 0.986 506 S CA 0.124 58.337 58.200 0.022 0.000 0.929 506 S CB 0.025 63.236 63.200 0.019 0.000 0.769 506 S HN 0.621 nan 8.310 nan 0.000 0.529 507 S N 2.273 117.994 115.700 0.035 0.000 2.654 507 S HA 0.479 4.951 4.470 0.002 0.000 0.283 507 S C -2.652 171.976 174.600 0.047 0.000 1.180 507 S CA -1.282 56.942 58.200 0.040 0.000 1.021 507 S CB 1.081 64.308 63.200 0.044 0.000 1.018 507 S HN 0.068 nan 8.310 nan 0.000 0.532 508 P HA 0.313 nan 4.420 nan 0.000 0.275 508 P C -0.874 176.474 177.300 0.081 0.000 1.228 508 P CA -0.230 62.909 63.100 0.064 0.000 0.786 508 P CB 0.325 32.064 31.700 0.064 0.000 0.927 509 I N 1.637 122.255 120.570 0.079 0.000 2.359 509 I HA 0.286 4.457 4.170 0.002 0.000 0.294 509 I C 0.727 176.922 176.117 0.131 0.000 0.987 509 I CA 0.018 61.374 61.300 0.094 0.000 1.225 509 I CB 1.222 39.200 38.000 -0.037 0.000 1.366 509 I HN 0.436 nan 8.210 nan 0.000 0.466 510 S N 4.004 119.801 115.700 0.162 0.000 2.704 510 S HA 0.486 4.958 4.470 0.002 0.000 0.296 510 S C -0.058 174.638 174.600 0.160 0.000 1.138 510 S CA -0.797 57.503 58.200 0.165 0.000 0.875 510 S CB 1.689 64.956 63.200 0.112 0.000 1.151 510 S HN 0.669 nan 8.310 nan 0.000 0.500 511 N N -0.362 118.422 118.700 0.139 0.000 2.708 511 N HA -0.153 4.588 4.740 0.002 0.000 0.249 511 N C -0.674 174.906 175.510 0.116 0.000 1.097 511 N CA 0.645 53.762 53.050 0.111 0.000 0.710 511 N CB -1.636 36.905 38.487 0.090 0.000 1.032 511 N HN 0.779 nan 8.380 nan 0.000 0.551 512 L N 0.299 121.576 121.223 0.090 0.000 2.361 512 L HA 0.294 4.635 4.340 0.002 0.000 0.278 512 L C -0.218 176.663 176.870 0.018 0.000 1.113 512 L CA -0.271 54.604 54.840 0.058 0.000 0.849 512 L CB 0.699 42.697 42.059 -0.102 0.000 1.155 512 L HN -0.075 nan 8.230 nan 0.000 0.452 513 V N 6.518 126.484 119.914 0.087 0.000 2.407 513 V HA 0.332 4.454 4.120 0.002 0.000 0.291 513 V C -0.628 175.577 176.094 0.185 0.000 1.018 513 V CA -0.448 61.908 62.300 0.094 0.000 0.842 513 V CB 1.400 33.273 31.823 0.084 0.000 0.996 513 V HN 0.568 nan 8.190 nan 0.000 0.426 514 F N 6.058 126.001 119.950 -0.012 0.000 2.458 514 F HA 0.783 5.312 4.527 0.002 0.000 0.336 514 F C -0.802 175.070 175.800 0.121 0.000 1.114 514 F CA -0.812 57.237 58.000 0.082 0.000 0.987 514 F CB 1.576 40.597 39.000 0.034 0.000 1.130 514 F HN 0.434 nan 8.300 nan 0.000 0.458 515 L N 7.499 128.477 121.223 -0.409 0.000 2.356 515 L HA 0.662 5.003 4.340 0.002 0.000 0.277 515 L C -2.026 174.540 176.870 -0.506 0.000 0.996 515 L CA -0.745 53.901 54.840 -0.323 0.000 0.822 515 L CB 1.559 43.544 42.059 -0.123 0.000 1.256 515 L HN 0.675 nan 8.230 nan 0.000 0.413 516 L N 5.016 126.049 121.223 -0.316 0.000 2.386 516 L HA 0.977 5.318 4.340 0.002 0.000 0.271 516 L C -1.042 175.812 176.870 -0.028 0.000 0.993 516 L CA -0.160 54.589 54.840 -0.153 0.000 0.819 516 L CB 1.818 43.836 42.059 -0.069 0.000 1.294 516 L HN 0.767 nan 8.230 nan 0.000 0.414 517 A N 4.196 127.036 122.820 0.033 0.000 2.414 517 A HA 0.849 5.170 4.320 0.002 0.000 0.306 517 A C -1.106 176.518 177.584 0.067 0.000 1.054 517 A CA -0.122 51.935 52.037 0.033 0.000 0.724 517 A CB 1.744 20.755 19.000 0.017 0.000 1.267 517 A HN 1.224 nan 8.150 nan 0.000 0.418 518 V N -0.889 119.055 119.914 0.050 0.000 3.113 518 V HA 0.853 4.974 4.120 0.002 0.000 0.316 518 V C -2.814 173.304 176.094 0.041 0.000 1.125 518 V CA -2.452 59.883 62.300 0.058 0.000 1.026 518 V CB 0.703 32.554 31.823 0.047 0.000 1.080 518 V HN 0.692 nan 8.190 nan 0.000 0.444 519 P HA 0.274 nan 4.420 nan 0.000 0.267 519 P C 0.934 178.246 177.300 0.020 0.000 1.201 519 P CA 0.707 63.824 63.100 0.028 0.000 0.775 519 P CB 0.401 32.117 31.700 0.027 0.000 0.854 520 K N 1.067 121.475 120.400 0.015 0.000 2.152 520 K HA -0.187 4.135 4.320 0.002 0.000 0.206 520 K C 1.961 178.566 176.600 0.010 0.000 1.048 520 K CA 2.377 58.670 56.287 0.010 0.000 0.933 520 K CB -1.727 30.778 32.500 0.008 0.000 0.721 520 K HN 0.669 nan 8.250 nan 0.000 0.447 521 S N -0.376 115.331 115.700 0.010 0.000 2.481 521 S HA 0.109 4.580 4.470 0.002 0.000 0.231 521 S C 1.126 175.732 174.600 0.010 0.000 0.996 521 S CA 0.449 58.654 58.200 0.009 0.000 0.942 521 S CB -0.454 62.751 63.200 0.009 0.000 0.768 521 S HN 0.598 nan 8.310 nan 0.000 0.520 522 M N 0.786 120.393 119.600 0.012 0.000 2.753 522 M HA 0.500 4.982 4.480 0.002 0.000 0.299 522 M C -0.301 176.006 176.300 0.010 0.000 1.219 522 M CA -0.553 54.755 55.300 0.012 0.000 0.900 522 M CB 1.776 34.386 32.600 0.017 0.000 1.628 522 M HN 0.059 nan 8.290 nan 0.000 0.502 523 S N 1.184 116.889 115.700 0.008 0.000 2.789 523 S HA 0.517 4.988 4.470 0.002 0.000 0.286 523 S C -1.172 173.430 174.600 0.003 0.000 1.153 523 S CA -0.695 57.508 58.200 0.005 0.000 1.084 523 S CB 0.666 63.868 63.200 0.003 0.000 1.036 523 S HN 0.524 nan 8.310 nan 0.000 0.484 527 Q N 2.186 121.977 119.800 -0.016 0.000 2.396 527 Q HA 0.363 4.705 4.340 0.002 0.000 0.221 527 Q C -2.270 173.722 176.000 -0.015 0.000 1.025 527 Q CA -1.656 54.136 55.803 -0.018 0.000 0.946 527 Q CB 0.426 29.148 28.738 -0.027 0.000 1.224 527 Q HN 0.294 nan 8.270 nan 0.000 0.539 528 P HA -0.080 nan 4.420 nan 0.000 0.269 528 P C -1.070 176.213 177.300 -0.028 0.000 1.209 528 P CA 0.000 63.091 63.100 -0.015 0.000 0.776 528 P CB 0.418 32.108 31.700 -0.016 0.000 0.876 529 Q N 1.318 121.102 119.800 -0.026 0.000 2.300 529 Q HA 0.009 4.351 4.340 0.002 0.000 0.280 529 Q C 1.172 177.121 176.000 -0.085 0.000 1.033 529 Q CA 0.189 55.958 55.803 -0.056 0.000 0.903 529 Q CB 0.483 29.186 28.738 -0.059 0.000 1.195 529 Q HN 0.565 nan 8.270 nan 0.000 0.386 530 S N 2.001 117.634 115.700 -0.112 0.000 2.399 530 S HA -0.043 4.428 4.470 0.002 0.000 0.231 530 S C 0.803 175.309 174.600 -0.157 0.000 1.022 530 S CA 0.831 58.960 58.200 -0.117 0.000 0.983 530 S CB 0.203 63.331 63.200 -0.120 0.000 0.803 530 S HN 0.490 nan 8.310 nan 0.000 0.480 531 S N 0.579 116.148 115.700 -0.218 0.000 2.661 531 S HA 0.440 4.911 4.470 0.002 0.000 0.268 531 S C -0.914 173.521 174.600 -0.276 0.000 1.162 531 S CA -0.295 57.713 58.200 -0.320 0.000 0.817 531 S CB 0.701 63.515 63.200 -0.644 0.000 1.141 531 S HN 0.661 nan 8.310 nan 0.000 0.477 532 N N -0.074 118.490 118.700 -0.227 0.000 2.194 532 N HA 0.327 5.068 4.740 0.002 0.000 0.231 532 N C -0.498 175.038 175.510 0.042 0.000 1.247 532 N CA -0.499 52.506 53.050 -0.075 0.000 0.884 532 N CB 0.332 38.840 38.487 0.035 0.000 1.146 532 N HN 0.371 nan 8.380 nan 0.000 0.516 533 F N 0.203 120.122 119.950 -0.051 0.000 2.613 533 F HA 0.720 5.247 4.527 0.000 0.000 0.310 533 F C -1.212 174.566 175.800 -0.037 0.000 1.085 533 F CA -1.381 56.598 58.000 -0.035 0.000 0.945 533 F CB 1.435 40.426 39.000 -0.015 0.000 1.298 533 F HN -0.118 nan 8.300 nan 0.000 0.455 534 M N 3.278 122.967 119.600 0.148 0.000 2.413 534 M HA 0.549 5.030 4.480 0.002 0.000 0.287 534 M C -1.604 174.766 176.300 0.117 0.000 1.186 534 M CA -0.771 54.580 55.300 0.085 0.000 0.927 534 M CB 2.349 34.933 32.600 -0.028 0.000 1.715 534 M HN 0.912 nan 8.290 nan 0.000 0.478 535 I N 1.822 122.458 120.570 0.110 0.000 3.060 535 I HA 0.393 4.565 4.170 0.002 0.000 0.285 535 I C 1.011 177.155 176.117 0.046 0.000 1.190 535 I CA 0.581 61.929 61.300 0.080 0.000 1.363 535 I CB 0.994 39.035 38.000 0.069 0.000 1.396 535 I HN 0.981 nan 8.210 nan 0.000 0.607 536 G N 3.555 112.378 108.800 0.038 0.000 2.224 536 G HA2 -0.078 3.884 3.960 0.002 0.000 0.239 536 G HA3 -0.078 3.884 3.960 0.002 0.000 0.239 536 G C 0.333 175.243 174.900 0.017 0.000 1.240 536 G CA 0.537 45.652 45.100 0.026 0.000 0.896 536 G HN 1.035 nan 8.290 nan 0.000 0.496 537 N N -1.116 117.589 118.700 0.009 0.000 2.778 537 N HA -0.215 4.526 4.740 0.002 0.000 0.249 537 N C 0.699 176.207 175.510 -0.002 0.000 1.069 537 N CA 0.376 53.427 53.050 0.001 0.000 0.831 537 N CB -1.056 37.432 38.487 0.002 0.000 1.142 537 N HN 1.055 nan 8.380 nan 0.000 0.573 538 A N 0.814 123.635 122.820 0.002 0.000 2.524 538 A HA 0.172 4.493 4.320 0.002 0.000 0.250 538 A C 0.459 178.039 177.584 -0.007 0.000 1.078 538 A CA 0.522 52.560 52.037 0.001 0.000 0.761 538 A CB 0.314 19.318 19.000 0.006 0.000 1.012 538 A HN 0.234 nan 8.150 nan 0.000 0.500 539 K N 2.269 122.664 120.400 -0.009 0.000 2.227 539 K HA 0.270 4.592 4.320 0.002 0.000 0.280 539 K C -0.692 175.911 176.600 0.004 0.000 1.041 539 K CA -0.419 55.858 56.287 -0.017 0.000 0.905 539 K CB 0.596 33.076 32.500 -0.033 0.000 1.068 539 K HN 0.707 nan 8.250 nan 0.000 0.470 540 D N 2.162 122.579 120.400 0.028 0.000 2.708 540 D HA -0.159 4.482 4.640 0.002 0.000 0.236 540 D C 0.975 177.328 176.300 0.088 0.000 1.146 540 D CA 1.139 55.212 54.000 0.122 0.000 0.662 540 D CB -1.239 39.654 40.800 0.155 0.000 1.059 540 D HN 0.954 nan 8.370 nan 0.000 0.428 541 G N -0.795 108.029 108.800 0.040 0.000 2.443 541 G HA2 0.113 4.074 3.960 0.002 0.000 0.219 541 G HA3 0.113 4.074 3.960 0.002 0.000 0.219 541 G C 0.803 175.666 174.900 -0.062 0.000 1.131 541 G CA 0.369 45.460 45.100 -0.016 0.000 0.775 541 G HN 0.473 nan 8.290 nan 0.000 0.547 542 I N 0.057 120.622 120.570 -0.009 0.000 2.686 542 I HA 0.460 4.632 4.170 0.002 0.000 0.295 542 I C -0.606 175.545 176.117 0.057 0.000 1.114 542 I CA -0.754 60.506 61.300 -0.066 0.000 1.038 542 I CB 2.694 40.566 38.000 -0.214 0.000 1.238 542 I HN 0.110 nan 8.210 nan 0.000 0.420 543 S N 4.195 119.859 115.700 -0.061 0.000 2.607 543 S HA 0.697 5.168 4.470 0.002 0.000 0.273 543 S C -1.210 173.298 174.600 -0.153 0.000 1.148 543 S CA -0.764 57.332 58.200 -0.174 0.000 0.833 543 S CB 2.391 65.324 63.200 -0.445 0.000 1.130 543 S HN 0.676 nan 8.310 nan 0.000 0.470 544 Q N 0.433 120.120 119.800 -0.188 0.000 2.263 544 Q HA 0.442 4.783 4.340 0.002 0.000 0.262 544 Q C -1.609 174.296 176.000 -0.158 0.000 0.984 544 Q CA -0.263 55.473 55.803 -0.111 0.000 0.813 544 Q CB 1.939 30.687 28.738 0.016 0.000 1.299 544 Q HN 0.823 nan 8.270 nan 0.000 0.428 545 E N 2.037 122.159 120.200 -0.129 0.000 2.231 545 E HA 0.764 5.116 4.350 0.002 0.000 0.277 545 E C -0.766 175.789 176.600 -0.075 0.000 0.999 545 E CA -0.306 56.024 56.400 -0.116 0.000 0.827 545 E CB 1.332 30.977 29.700 -0.093 0.000 1.101 545 E HN 0.738 nan 8.360 nan 0.000 0.393 546 G N 1.221 109.975 108.800 -0.076 0.000 2.600 546 G HA2 0.531 4.493 3.960 0.002 0.000 0.293 546 G HA3 0.531 4.493 3.960 0.002 0.000 0.293 546 G C -1.114 173.754 174.900 -0.053 0.000 1.408 546 G CA -0.295 44.772 45.100 -0.055 0.000 0.782 546 G HN 0.615 nan 8.290 nan 0.000 0.482 547 T N -2.082 112.450 114.554 -0.038 0.000 2.906 547 T HA 0.745 5.096 4.350 0.002 0.000 0.295 547 T C -0.755 173.931 174.700 -0.024 0.000 1.075 547 T CA -0.683 61.399 62.100 -0.030 0.000 1.005 547 T CB 1.899 70.756 68.868 -0.018 0.000 1.136 547 T HN 0.525 nan 8.240 nan 0.000 0.498 548 I N 1.756 122.316 120.570 -0.017 0.000 2.355 548 I HA 0.386 4.557 4.170 0.002 0.000 0.288 548 I C 0.162 176.279 176.117 -0.000 0.000 0.999 548 I CA -0.756 60.540 61.300 -0.006 0.000 1.163 548 I CB 1.605 39.605 38.000 -0.000 0.000 1.316 548 I HN 0.688 nan 8.210 nan 0.000 0.454 549 E N 2.928 123.129 120.200 0.001 0.000 2.250 549 E HA 0.412 4.764 4.350 0.002 0.000 0.265 549 E C 0.729 177.332 176.600 0.005 0.000 1.033 549 E CA -0.012 56.390 56.400 0.003 0.000 0.888 549 E CB 0.742 30.443 29.700 0.001 0.000 1.151 549 E HN 0.717 nan 8.360 nan 0.000 0.412 550 N N -0.158 118.545 118.700 0.005 0.000 2.735 550 N HA -0.179 4.563 4.740 0.002 0.000 0.248 550 N C -0.364 175.152 175.510 0.009 0.000 1.083 550 N CA 0.717 53.771 53.050 0.007 0.000 0.703 550 N CB -1.943 36.547 38.487 0.006 0.000 1.005 550 N HN 0.631 nan 8.380 nan 0.000 0.550 551 A N -0.387 122.439 122.820 0.010 0.000 2.508 551 A HA 0.889 5.211 4.320 0.002 0.000 0.336 551 A C -0.921 176.670 177.584 0.012 0.000 1.360 551 A CA -0.330 51.715 52.037 0.013 0.000 0.841 551 A CB 0.760 19.770 19.000 0.016 0.000 1.136 551 A HN 1.264 nan 8.150 nan 0.000 0.489 552 P HA 0.443 nan 4.420 nan 0.000 0.272 552 P C 1.028 178.334 177.300 0.010 0.000 1.223 552 P CA 0.407 63.512 63.100 0.009 0.000 0.784 552 P CB 1.020 32.725 31.700 0.008 0.000 0.923 553 A N 1.737 124.563 122.820 0.009 0.000 2.019 553 A HA 0.056 4.377 4.320 0.002 0.000 0.219 553 A C 1.573 179.162 177.584 0.009 0.000 1.164 553 A CA 1.886 53.929 52.037 0.010 0.000 0.644 553 A CB -1.712 17.293 19.000 0.009 0.000 0.805 553 A HN 0.974 nan 8.150 nan 0.000 0.449 562 K N 5.353 125.883 120.400 0.216 0.000 2.376 562 K HA 0.653 4.974 4.320 0.002 0.000 0.257 562 K C -1.311 175.378 176.600 0.149 0.000 0.939 562 K CA -0.640 55.707 56.287 0.100 0.000 0.809 562 K CB 1.397 33.909 32.500 0.019 0.000 1.121 562 K HN 0.732 nan 8.250 nan 0.000 0.425 563 W N 3.007 124.345 121.300 0.063 0.000 2.962 563 W HA 0.615 5.277 4.660 0.003 0.000 0.341 563 W C -1.663 174.848 176.519 -0.015 0.000 1.155 563 W CA -1.058 56.266 57.345 -0.035 0.000 1.165 563 W CB 0.992 30.521 29.460 0.114 0.000 1.435 563 W HN 0.523 nan 8.180 nan 0.000 0.546 564 K N 1.456 121.969 120.400 0.189 0.000 2.523 564 K HA 0.592 4.913 4.320 0.002 0.000 0.257 564 K C -2.415 174.426 176.600 0.403 0.000 0.932 564 K CA -0.657 55.734 56.287 0.173 0.000 0.812 564 K CB 3.210 35.715 32.500 0.008 0.000 1.326 564 K HN 0.456 nan 8.250 nan 0.000 0.433 565 V N 3.240 123.474 119.914 0.532 0.000 2.709 565 V HA 0.544 4.666 4.120 0.002 0.000 0.308 565 V C -1.766 174.553 176.094 0.375 0.000 1.062 565 V CA -0.639 61.993 62.300 0.552 0.000 0.901 565 V CB 2.072 34.348 31.823 0.756 0.000 1.003 565 V HN 0.933 nan 8.190 nan 0.000 0.425 566 N N 4.693 123.567 118.700 0.290 0.000 2.258 566 N HA 0.851 5.592 4.740 0.002 0.000 0.299 566 N C -1.596 174.053 175.510 0.231 0.000 1.047 566 N CA -0.439 52.701 53.050 0.149 0.000 0.814 566 N CB 1.918 40.450 38.487 0.076 0.000 1.413 566 N HN 0.767 nan 8.380 nan 0.000 0.478 567 Y N -1.936 118.406 120.300 0.069 0.000 2.713 567 Y HA 0.711 5.262 4.550 0.003 0.000 0.335 567 Y C -1.084 174.845 175.900 0.048 0.000 1.222 567 Y CA -1.218 56.913 58.100 0.052 0.000 1.061 567 Y CB 0.951 39.441 38.460 0.050 0.000 1.314 567 Y HN 0.328 nan 8.280 nan 0.000 0.453 568 S N 0.748 116.581 115.700 0.222 0.000 2.501 568 S HA 0.844 5.316 4.470 0.002 0.000 0.301 568 S C -1.759 172.978 174.600 0.229 0.000 1.096 568 S CA -0.490 57.784 58.200 0.123 0.000 1.063 568 S CB 1.402 64.649 63.200 0.077 0.000 1.042 568 S HN 1.164 nan 8.310 nan 0.000 0.494 569 V N 5.130 125.138 119.914 0.156 0.000 2.924 569 V HA 0.443 4.565 4.120 0.002 0.000 0.300 569 V C -1.042 175.106 176.094 0.091 0.000 1.227 569 V CA -0.580 61.818 62.300 0.163 0.000 0.954 569 V CB 1.800 33.780 31.823 0.262 0.000 1.055 569 V HN 1.068 nan 8.190 nan 0.000 0.429 570 N N 3.423 122.166 118.700 0.072 0.000 2.721 570 N HA -0.175 4.566 4.740 0.002 0.000 0.249 570 N C 0.546 176.076 175.510 0.033 0.000 1.072 570 N CA 1.304 54.382 53.050 0.047 0.000 0.710 570 N CB -1.262 37.253 38.487 0.046 0.000 0.993 570 N HN 1.130 nan 8.380 nan 0.000 0.547 571 S N -2.323 113.397 115.700 0.032 0.000 3.533 571 S HA -0.224 4.248 4.470 0.002 0.000 0.347 571 S C 0.619 175.227 174.600 0.012 0.000 1.101 571 S CA 1.561 59.773 58.200 0.020 0.000 1.009 571 S CB -1.311 61.898 63.200 0.014 0.000 0.916 571 S HN 0.929 nan 8.310 nan 0.000 0.496 572 T N -1.579 112.982 114.554 0.011 0.000 2.907 572 T HA 0.710 5.061 4.350 0.002 0.000 0.290 572 T C -1.212 173.469 174.700 -0.031 0.000 1.066 572 T CA -1.043 61.052 62.100 -0.007 0.000 1.012 572 T CB 1.671 70.535 68.868 -0.007 0.000 1.184 572 T HN -0.051 nan 8.240 nan 0.000 0.522 573 Q N 0.481 120.247 119.800 -0.057 0.000 2.307 573 Q HA 0.731 5.073 4.340 0.002 0.000 0.262 573 Q C -0.623 175.271 176.000 -0.177 0.000 0.961 573 Q CA -0.637 55.104 55.803 -0.102 0.000 0.882 573 Q CB 1.752 30.450 28.738 -0.067 0.000 1.264 573 Q HN 1.002 nan 8.270 nan 0.000 0.446 574 A N 2.007 124.608 122.820 -0.365 0.000 2.354 574 A HA 0.769 5.091 4.320 0.002 0.000 0.321 574 A C -0.829 176.488 177.584 -0.446 0.000 1.125 574 A CA -0.520 51.228 52.037 -0.482 0.000 0.799 574 A CB 1.728 20.233 19.000 -0.825 0.000 1.293 574 A HN 0.720 nan 8.150 nan 0.000 0.452 575 E N 0.506 120.576 120.200 -0.216 0.000 2.335 575 E HA 0.502 4.853 4.350 0.002 0.000 0.280 575 E C -1.634 175.005 176.600 0.065 0.000 0.918 575 E CA -0.275 56.095 56.400 -0.050 0.000 0.765 575 E CB 1.692 31.372 29.700 -0.034 0.000 1.218 575 E HN 0.675 nan 8.360 nan 0.000 0.425 576 E N 1.275 121.594 120.200 0.200 0.000 2.314 576 E HA 0.502 4.854 4.350 0.002 0.000 0.272 576 E C -1.329 175.310 176.600 0.066 0.000 0.884 576 E CA -0.767 55.767 56.400 0.225 0.000 0.753 576 E CB 2.352 32.331 29.700 0.465 0.000 1.213 576 E HN 0.519 nan 8.360 nan 0.000 0.432 577 T N -1.017 113.368 114.554 -0.282 0.000 2.894 577 T HA 0.907 5.259 4.350 0.002 0.000 0.309 577 T C -0.997 173.126 174.700 -0.961 0.000 1.208 577 T CA -0.586 61.072 62.100 -0.736 0.000 1.016 577 T CB 1.829 70.482 68.868 -0.359 0.000 1.192 577 T HN 0.653 nan 8.240 nan 0.000 0.491 578 A N 0.996 122.977 122.820 -1.399 0.000 2.540 578 A HA 0.797 5.118 4.320 0.002 0.000 0.291 578 A C -0.931 176.335 177.584 -0.530 0.000 1.083 578 A CA -0.374 51.223 52.037 -0.733 0.000 0.650 578 A CB 0.901 19.705 19.000 -0.326 0.000 1.292 578 A HN 2.071 nan 8.150 nan 0.000 0.435 579 V N -1.490 118.350 119.914 -0.123 0.000 2.398 579 V HA 0.824 4.945 4.120 0.002 0.000 0.286 579 V C -0.587 175.671 176.094 0.273 0.000 1.026 579 V CA -0.483 61.855 62.300 0.064 0.000 0.868 579 V CB 0.775 32.616 31.823 0.029 0.000 0.982 579 V HN 1.200 nan 8.190 nan 0.000 0.443 580 F N 3.012 123.113 119.950 0.250 0.000 2.493 580 F HA 0.705 5.234 4.527 0.003 0.000 0.329 580 F C 0.246 176.171 175.800 0.208 0.000 1.126 580 F CA -0.159 58.010 58.000 0.282 0.000 0.937 580 F CB 2.037 41.286 39.000 0.416 0.000 1.146 580 F HN 0.614 nan 8.300 nan 0.000 0.442 581 T N 7.576 121.755 114.554 -0.625 0.000 2.728 581 T HA 0.388 4.740 4.350 0.002 0.000 0.296 581 T C -0.236 174.017 174.700 -0.745 0.000 0.940 581 T CA -0.350 61.465 62.100 -0.475 0.000 1.013 581 T CB 0.405 69.112 68.868 -0.267 0.000 0.912 581 T HN 0.326 nan 8.240 nan 0.000 0.484 582 L N 6.838 127.902 121.223 -0.265 0.000 2.456 582 L HA 0.283 4.625 4.340 0.002 0.000 0.272 582 L C -1.487 175.357 176.870 -0.043 0.000 1.189 582 L CA -1.444 53.386 54.840 -0.018 0.000 0.846 582 L CB -0.337 41.821 42.059 0.165 0.000 1.111 582 L HN 0.426 nan 8.230 nan 0.000 0.475 583 P HA 0.036 nan 4.420 nan 0.000 0.269 583 P C -1.000 176.322 177.300 0.036 0.000 1.215 583 P CA -0.396 62.721 63.100 0.029 0.000 0.780 583 P CB 0.369 32.112 31.700 0.073 0.000 0.898 584 N N 0.906 119.617 118.700 0.019 0.000 2.452 584 N HA 0.177 4.919 4.740 0.002 0.000 0.266 584 N C 0.319 175.845 175.510 0.028 0.000 1.175 584 N CA 0.039 53.101 53.050 0.020 0.000 0.945 584 N CB 0.526 39.019 38.487 0.010 0.000 1.063 584 N HN 0.257 nan 8.380 nan 0.000 0.472 585 V N 0.000 119.933 119.914 0.031 0.000 2.409 585 V HA 0.000 4.121 4.120 0.002 0.000 0.244 585 V CA 0.000 62.318 62.300 0.030 0.000 1.235 585 V CB 0.000 31.846 31.823 0.039 0.000 1.184 585 V HN 0.000 nan 8.190 nan 0.000 0.556