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 1z1a_1_A DATA FIRST_RESID 484 DATA SEQUENCE STEEEYVSPR FLVADGFLID LAEEKPINPK DPRLLTLLKD HQRAXIDQXN DATA SEQUENCE LVKWNDFKKY QDPIPLKAKT LFKFCKQIKK KFLRGADFKL HTLPXXXXXX DATA SEQUENCE XXXXXXTVLA SCVPILLDDQ TVQYLYDD 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 484 S HA 0.000 nan 4.470 nan 0.000 0.327 484 S C 0.000 174.628 174.600 0.047 0.000 1.055 484 S CA 0.000 58.217 58.200 0.029 0.000 1.107 484 S CB 0.000 63.215 63.200 0.025 0.000 0.593 485 T N 0.405 114.990 114.554 0.052 0.000 2.852 485 T HA 0.143 4.494 4.350 0.000 0.000 0.256 485 T C 0.211 174.955 174.700 0.074 0.000 1.038 485 T CA 0.733 62.874 62.100 0.068 0.000 1.141 485 T CB -0.485 68.421 68.868 0.064 0.000 0.869 485 T HN 0.694 nan 8.240 nan 0.000 0.439 486 E N 2.832 123.069 120.200 0.062 0.000 2.568 486 E HA 0.007 4.358 4.350 0.000 0.000 0.262 486 E C 0.049 176.691 176.600 0.070 0.000 0.961 486 E CA 0.411 56.850 56.400 0.065 0.000 0.945 486 E CB 0.225 29.956 29.700 0.052 0.000 0.924 486 E HN 0.575 nan 8.360 nan 0.000 0.467 487 E N 2.263 122.514 120.200 0.085 0.000 2.414 487 E HA 0.039 4.389 4.350 0.000 0.000 0.263 487 E C -0.157 176.479 176.600 0.061 0.000 1.000 487 E CA 0.446 56.891 56.400 0.075 0.000 0.914 487 E CB 0.557 30.320 29.700 0.105 0.000 0.948 487 E HN 0.291 nan 8.360 nan 0.000 0.444 488 E N 2.226 122.450 120.200 0.039 0.000 2.224 488 E HA 0.109 4.459 4.350 0.000 0.000 0.265 488 E C -1.297 175.342 176.600 0.065 0.000 0.878 488 E CA -0.726 55.708 56.400 0.056 0.000 0.759 488 E CB 1.469 31.189 29.700 0.033 0.000 1.164 488 E HN 0.437 nan 8.360 nan 0.000 0.414 489 Y N 2.992 123.283 120.300 -0.016 0.000 2.442 489 Y HA 0.007 4.557 4.550 0.000 0.000 0.330 489 Y C 0.413 176.305 175.900 -0.014 0.000 1.129 489 Y CA 0.510 58.602 58.100 -0.013 0.000 1.365 489 Y CB 0.546 39.006 38.460 0.000 0.000 1.233 489 Y HN 0.336 nan 8.280 nan 0.000 0.529 490 V N 3.373 123.052 119.914 -0.391 0.000 2.950 490 V HA 0.126 4.246 4.120 0.000 0.000 0.231 490 V C 0.294 176.166 176.094 -0.370 0.000 1.205 490 V CA 0.983 63.129 62.300 -0.257 0.000 1.239 490 V CB 0.262 31.983 31.823 -0.168 0.000 1.050 490 V HN 0.762 nan 8.190 nan 0.000 0.498 491 S N -1.144 114.223 115.700 -0.556 0.000 2.720 491 S HA 0.499 4.970 4.470 0.000 0.000 0.287 491 S C -2.585 171.657 174.600 -0.597 0.000 1.168 491 S CA -0.950 57.005 58.200 -0.409 0.000 0.832 491 S CB 1.224 64.406 63.200 -0.029 0.000 1.166 491 S HN 0.040 nan 8.310 nan 0.000 0.493 492 P HA 0.037 nan 4.420 nan 0.000 0.220 492 P C 1.271 178.491 177.300 -0.133 0.000 1.148 492 P CA 0.920 64.000 63.100 -0.034 0.000 0.803 492 P CB 0.033 31.773 31.700 0.066 0.000 0.782 493 R N -1.851 118.544 120.500 -0.175 0.000 2.254 493 R HA 0.143 4.483 4.340 0.000 0.000 0.195 493 R C -0.211 175.727 176.300 -0.603 0.000 0.957 493 R CA 0.241 56.129 56.100 -0.354 0.000 1.024 493 R CB 0.126 30.200 30.300 -0.378 0.000 0.952 493 R HN 0.072 nan 8.270 nan 0.000 0.484 494 F N 0.754 120.557 119.950 -0.245 0.000 2.529 494 F HA 0.474 5.001 4.527 0.000 0.000 0.320 494 F C -0.483 175.125 175.800 -0.319 0.000 1.118 494 F CA -0.801 57.052 58.000 -0.245 0.000 0.915 494 F CB 2.044 40.921 39.000 -0.204 0.000 1.161 494 F HN -0.176 nan 8.300 nan 0.000 0.445 495 L N 3.369 124.534 121.223 -0.096 0.000 2.388 495 L HA 0.746 5.086 4.340 0.000 0.000 0.264 495 L C -1.390 175.418 176.870 -0.104 0.000 0.998 495 L CA -1.065 53.662 54.840 -0.188 0.000 0.817 495 L CB 2.434 44.256 42.059 -0.395 0.000 1.338 495 L HN 0.297 nan 8.230 nan 0.000 0.414 496 V N 2.608 122.477 119.914 -0.075 0.000 2.459 496 V HA 0.835 4.955 4.120 0.000 0.000 0.295 496 V C -0.247 175.848 176.094 0.002 0.000 1.029 496 V CA -0.362 61.928 62.300 -0.017 0.000 0.874 496 V CB 1.516 33.334 31.823 -0.010 0.000 0.985 496 V HN 0.823 nan 8.190 nan 0.000 0.438 497 A N 3.084 125.939 122.820 0.060 0.000 2.488 497 A HA 0.672 4.992 4.320 0.000 0.000 0.298 497 A C -0.293 177.393 177.584 0.170 0.000 1.044 497 A CA -0.478 51.621 52.037 0.104 0.000 0.693 497 A CB 1.085 20.164 19.000 0.131 0.000 1.272 497 A HN 0.860 nan 8.150 nan 0.000 0.402 498 D N 1.358 121.851 120.400 0.155 0.000 2.708 498 D HA -0.211 4.429 4.640 0.000 0.000 0.236 498 D C 1.135 177.599 176.300 0.272 0.000 1.146 498 D CA 2.568 56.684 54.000 0.193 0.000 0.662 498 D CB -1.247 39.661 40.800 0.180 0.000 1.059 498 D HN 2.189 nan 8.370 nan 0.000 0.428 499 G N -1.212 107.664 108.800 0.127 0.000 2.179 499 G HA2 -0.334 3.626 3.960 0.000 0.000 0.260 499 G HA3 -0.334 3.626 3.960 0.000 0.000 0.260 499 G C 0.103 174.881 174.900 -0.203 0.000 0.977 499 G CA 0.432 45.501 45.100 -0.051 0.000 0.641 499 G HN 0.414 nan 8.290 nan 0.000 0.533 500 F N -0.701 119.296 119.950 0.078 0.000 2.522 500 F HA 0.725 5.252 4.527 0.000 0.000 0.324 500 F C 0.282 176.123 175.800 0.069 0.000 1.077 500 F CA -1.305 56.774 58.000 0.131 0.000 0.944 500 F CB 1.776 40.864 39.000 0.148 0.000 1.175 500 F HN 0.071 nan 8.300 nan 0.000 0.468 501 L N 4.359 125.722 121.223 0.233 0.000 2.276 501 L HA 0.552 4.892 4.340 0.000 0.000 0.286 501 L C -0.846 176.143 176.870 0.199 0.000 1.061 501 L CA 0.073 54.992 54.840 0.131 0.000 0.807 501 L CB 0.140 42.202 42.059 0.006 0.000 1.177 501 L HN 0.425 nan 8.230 nan 0.000 0.429 502 I N 4.414 125.065 120.570 0.136 0.000 2.354 502 I HA 0.252 4.422 4.170 0.000 0.000 0.292 502 I C -0.491 175.644 176.117 0.030 0.000 0.989 502 I CA -0.686 60.661 61.300 0.077 0.000 1.188 502 I CB 1.515 39.485 38.000 -0.050 0.000 1.342 502 I HN 0.537 nan 8.210 nan 0.000 0.457 503 D N 6.893 127.293 120.400 0.001 0.000 2.352 503 D HA 0.169 4.809 4.640 0.000 0.000 0.245 503 D C 0.750 176.894 176.300 -0.259 0.000 1.224 503 D CA 0.023 53.854 54.000 -0.282 0.000 0.879 503 D CB 1.141 41.887 40.800 -0.089 0.000 1.057 503 D HN 0.472 nan 8.370 nan 0.000 0.491 504 L N 3.062 124.066 121.223 -0.365 0.000 2.395 504 L HA -0.009 4.331 4.340 0.000 0.000 0.218 504 L C 2.260 179.045 176.870 -0.141 0.000 1.130 504 L CA 0.628 55.350 54.840 -0.198 0.000 0.826 504 L CB -0.056 41.880 42.059 -0.206 0.000 0.941 504 L HN 0.416 nan 8.230 nan 0.000 0.451 505 A N -0.396 122.301 122.820 -0.205 0.000 1.935 505 A HA -0.064 4.257 4.320 0.000 0.000 0.214 505 A C 2.070 179.608 177.584 -0.076 0.000 1.178 505 A CA 0.776 52.736 52.037 -0.128 0.000 0.640 505 A CB -0.064 18.847 19.000 -0.148 0.000 0.825 505 A HN 0.337 nan 8.150 nan 0.000 0.447 506 E N 0.042 120.193 120.200 -0.082 0.000 2.474 506 E HA 0.011 4.361 4.350 0.000 0.000 0.194 506 E C -0.701 175.897 176.600 -0.003 0.000 1.041 506 E CA 0.342 56.725 56.400 -0.028 0.000 0.874 506 E CB -0.028 29.666 29.700 -0.011 0.000 0.914 506 E HN 0.684 nan 8.360 nan 0.000 0.498 507 E N 0.952 121.147 120.200 -0.009 0.000 2.320 507 E HA -0.236 4.114 4.350 0.000 0.000 0.234 507 E C -0.606 176.021 176.600 0.044 0.000 1.183 507 E CA 0.712 57.130 56.400 0.031 0.000 0.713 507 E CB -1.937 27.789 29.700 0.044 0.000 1.226 507 E HN 0.337 nan 8.360 nan 0.000 0.382 508 K N -2.185 118.241 120.400 0.043 0.000 2.536 508 K HA 0.670 4.990 4.320 0.000 0.000 0.269 508 K C -3.242 173.424 176.600 0.110 0.000 0.965 508 K CA -2.511 53.817 56.287 0.068 0.000 0.860 508 K CB 1.681 34.230 32.500 0.082 0.000 1.423 508 K HN -0.279 nan 8.250 nan 0.000 0.438 509 P HA 0.151 nan 4.420 nan 0.000 0.269 509 P C -0.939 176.586 177.300 0.374 0.000 1.215 509 P CA -0.329 62.963 63.100 0.320 0.000 0.780 509 P CB 0.502 32.458 31.700 0.428 0.000 0.898 510 I N 1.142 121.858 120.570 0.243 0.000 2.582 510 I HA 0.321 4.491 4.170 0.000 0.000 0.292 510 I C -0.225 175.531 176.117 -0.601 0.000 1.066 510 I CA -1.165 60.094 61.300 -0.067 0.000 1.053 510 I CB 1.494 39.511 38.000 0.028 0.000 1.241 510 I HN 0.222 nan 8.210 nan 0.000 0.421 511 N N 7.759 125.626 118.700 -1.389 0.000 2.359 511 N HA 0.032 4.772 4.740 0.000 0.000 0.261 511 N C -1.854 173.203 175.510 -0.755 0.000 1.267 511 N CA -0.770 51.292 53.050 -1.645 0.000 0.864 511 N CB 0.902 38.714 38.487 -1.124 0.000 1.063 511 N HN 0.381 nan 8.380 nan 0.000 0.474 512 P HA -0.124 nan 4.420 nan 0.000 0.228 512 P C -0.027 177.089 177.300 -0.307 0.000 1.151 512 P CA 1.117 63.994 63.100 -0.371 0.000 0.770 512 P CB 0.289 31.813 31.700 -0.293 0.000 0.786 513 K N -1.057 119.151 120.400 -0.320 0.000 2.414 513 K HA 0.107 4.427 4.320 0.000 0.000 0.204 513 K C 0.137 176.617 176.600 -0.200 0.000 1.026 513 K CA -0.129 56.026 56.287 -0.220 0.000 1.108 513 K CB -0.146 32.250 32.500 -0.174 0.000 0.855 513 K HN 0.158 nan 8.250 nan 0.000 0.517 514 D N 3.050 123.302 120.400 -0.247 0.000 2.450 514 D HA -0.012 4.628 4.640 0.000 0.000 0.247 514 D C -1.343 174.872 176.300 -0.140 0.000 1.162 514 D CA -1.302 52.586 54.000 -0.186 0.000 0.879 514 D CB 1.466 42.144 40.800 -0.202 0.000 1.163 514 D HN -0.046 nan 8.370 nan 0.000 0.472 515 P HA -0.170 nan 4.420 nan 0.000 0.219 515 P C 1.070 178.326 177.300 -0.074 0.000 1.146 515 P CA 0.967 64.020 63.100 -0.077 0.000 0.808 515 P CB -0.037 31.632 31.700 -0.052 0.000 0.779 516 R N 0.105 120.563 120.500 -0.069 0.000 2.313 516 R HA 0.114 4.454 4.340 0.000 0.000 0.199 516 R C 1.744 177.997 176.300 -0.078 0.000 0.958 516 R CA 0.250 56.319 56.100 -0.053 0.000 1.047 516 R CB -1.020 29.267 30.300 -0.022 0.000 0.955 516 R HN 0.201 nan 8.270 nan 0.000 0.481 517 L N 0.658 121.800 121.223 -0.134 0.000 2.478 517 L HA -0.003 4.337 4.340 0.000 0.000 0.223 517 L C 1.956 178.733 176.870 -0.155 0.000 1.140 517 L CA 0.523 55.242 54.840 -0.203 0.000 0.842 517 L CB -0.215 41.673 42.059 -0.285 0.000 0.953 517 L HN 0.187 nan 8.230 nan 0.000 0.452 518 L N -0.994 120.165 121.223 -0.108 0.000 2.093 518 L HA -0.136 4.204 4.340 0.000 0.000 0.208 518 L C 2.471 179.306 176.870 -0.059 0.000 1.085 518 L CA 1.246 56.037 54.840 -0.080 0.000 0.755 518 L CB -0.764 41.257 42.059 -0.063 0.000 0.904 518 L HN 0.179 nan 8.230 nan 0.000 0.435 519 T N -0.221 114.304 114.554 -0.048 0.000 2.851 519 T HA 0.008 4.358 4.350 0.000 0.000 0.262 519 T C 1.910 176.598 174.700 -0.019 0.000 1.043 519 T CA 0.913 62.998 62.100 -0.026 0.000 1.140 519 T CB -0.028 68.832 68.868 -0.013 0.000 0.872 519 T HN 0.157 nan 8.240 nan 0.000 0.446 520 L N -0.072 121.133 121.223 -0.030 0.000 2.270 520 L HA 0.279 4.619 4.340 0.000 0.000 0.210 520 L C 0.316 177.171 176.870 -0.024 0.000 1.104 520 L CA 0.609 55.456 54.840 0.011 0.000 0.804 520 L CB -0.022 42.078 42.059 0.070 0.000 0.937 520 L HN 0.143 nan 8.230 nan 0.000 0.450 521 L N -0.301 120.856 121.223 -0.111 0.000 2.362 521 L HA 0.351 4.691 4.340 0.000 0.000 0.271 521 L C -0.155 176.672 176.870 -0.073 0.000 1.002 521 L CA -0.749 54.019 54.840 -0.120 0.000 0.818 521 L CB 2.086 43.996 42.059 -0.248 0.000 1.298 521 L HN -0.089 nan 8.230 nan 0.000 0.420 522 K N 0.933 121.313 120.400 -0.033 0.000 2.286 522 K HA 0.008 4.328 4.320 0.000 0.000 0.256 522 K C 0.201 176.791 176.600 -0.018 0.000 0.999 522 K CA -0.587 55.697 56.287 -0.006 0.000 0.908 522 K CB 0.654 33.177 32.500 0.038 0.000 0.981 522 K HN 0.481 nan 8.250 nan 0.000 0.500 523 D N 0.975 121.376 120.400 0.001 0.000 2.126 523 D HA -0.238 4.402 4.640 0.000 0.000 0.190 523 D C 1.705 178.018 176.300 0.021 0.000 1.001 523 D CA 1.548 55.548 54.000 0.001 0.000 0.841 523 D CB -0.271 40.537 40.800 0.014 0.000 0.949 523 D HN 0.612 nan 8.370 nan 0.000 0.446 524 H N 0.642 119.694 119.070 -0.030 0.000 2.352 524 H HA -0.105 4.451 4.556 0.000 0.000 0.299 524 H C 1.845 177.155 175.328 -0.030 0.000 1.097 524 H CA 1.590 57.624 56.048 -0.023 0.000 1.311 524 H CB 0.258 30.015 29.762 -0.008 0.000 1.377 524 H HN 0.225 nan 8.280 nan 0.000 0.504 525 Q N 0.213 119.886 119.800 -0.211 0.000 2.079 525 Q HA -0.082 4.258 4.340 0.000 0.000 0.200 525 Q C 2.639 178.497 176.000 -0.238 0.000 0.974 525 Q CA 1.053 56.690 55.803 -0.278 0.000 0.840 525 Q CB 0.044 28.691 28.738 -0.152 0.000 0.898 525 Q HN 0.403 nan 8.270 nan 0.000 0.430 526 R N 0.438 120.830 120.500 -0.180 0.000 2.120 526 R HA -0.018 4.322 4.340 0.000 0.000 0.234 526 R C 0.935 177.149 176.300 -0.145 0.000 1.123 526 R CA 0.587 56.586 56.100 -0.169 0.000 0.975 526 R CB -0.234 29.982 30.300 -0.141 0.000 0.866 526 R HN 0.157 nan 8.270 nan 0.000 0.446 530 D N 1.801 122.138 120.400 -0.105 0.000 2.219 530 D HA -0.066 4.574 4.640 0.000 0.000 0.205 530 D C 0.955 177.214 176.300 -0.068 0.000 0.970 530 D CA 1.081 55.030 54.000 -0.086 0.000 0.851 530 D CB 0.051 40.806 40.800 -0.076 0.000 0.943 530 D HN 0.446 nan 8.370 nan 0.000 0.488 534 L N 0.826 121.987 121.223 -0.104 0.000 2.421 534 L HA 0.507 4.847 4.340 0.000 0.000 0.263 534 L C 0.968 177.733 176.870 -0.176 0.000 1.122 534 L CA -0.976 53.779 54.840 -0.142 0.000 0.804 534 L CB 1.200 43.172 42.059 -0.144 0.000 1.150 534 L HN -0.109 nan 8.230 nan 0.000 0.457 535 V N 1.841 121.591 119.914 -0.274 0.000 2.617 535 V HA -0.060 4.060 4.120 0.000 0.000 0.304 535 V C 0.482 176.477 176.094 -0.166 0.000 1.040 535 V CA -0.148 61.977 62.300 -0.292 0.000 1.149 535 V CB -0.263 31.249 31.823 -0.519 0.000 0.914 535 V HN 0.635 nan 8.190 nan 0.000 0.487 536 K N 4.860 125.146 120.400 -0.190 0.000 2.276 536 K HA 0.123 4.443 4.320 0.000 0.000 0.285 536 K C 0.079 176.562 176.600 -0.194 0.000 1.062 536 K CA -0.409 55.799 56.287 -0.131 0.000 0.918 536 K CB 0.895 33.314 32.500 -0.134 0.000 1.055 536 K HN 0.639 nan 8.250 nan 0.000 0.477 537 W N 2.446 123.543 121.300 -0.339 0.000 2.467 537 W HA -0.011 4.649 4.660 0.000 0.000 0.275 537 W C 1.570 177.935 176.519 -0.256 0.000 1.239 537 W CA 0.263 57.432 57.345 -0.293 0.000 1.266 537 W CB -0.777 28.705 29.460 0.037 0.000 1.112 537 W HN 0.738 nan 8.180 nan 0.000 0.576 538 N N 0.217 118.938 118.700 0.035 0.000 2.205 538 N HA -0.178 4.563 4.740 0.000 0.000 0.186 538 N C 0.887 176.378 175.510 -0.032 0.000 1.015 538 N CA 1.285 54.349 53.050 0.023 0.000 0.862 538 N CB -0.161 38.333 38.487 0.012 0.000 0.986 538 N HN 0.042 nan 8.380 nan 0.000 0.429 539 D N -0.011 120.276 120.400 -0.188 0.000 2.309 539 D HA -0.118 4.522 4.640 0.000 0.000 0.212 539 D C 1.185 177.488 176.300 0.004 0.000 0.968 539 D CA 0.788 54.706 54.000 -0.137 0.000 0.882 539 D CB -0.220 40.432 40.800 -0.246 0.000 0.918 539 D HN 0.407 nan 8.370 nan 0.000 0.503 540 F N 0.790 120.742 119.950 0.003 0.000 2.615 540 F HA 0.057 4.584 4.527 0.000 0.000 0.297 540 F C 2.277 178.152 175.800 0.126 0.000 1.124 540 F CA -0.007 57.928 58.000 -0.108 0.000 1.451 540 F CB 0.174 39.019 39.000 -0.259 0.000 1.103 540 F HN -0.200 nan 8.300 nan 0.000 0.569 541 K N 1.384 121.952 120.400 0.281 0.000 2.089 541 K HA -0.248 4.072 4.320 0.000 0.000 0.210 541 K C 1.990 178.721 176.600 0.219 0.000 1.048 541 K CA 2.079 58.492 56.287 0.210 0.000 0.926 541 K CB -0.259 32.328 32.500 0.144 0.000 0.714 541 K HN 0.413 nan 8.250 nan 0.000 0.448 542 K N -0.295 120.258 120.400 0.254 0.000 2.103 542 K HA -0.085 4.235 4.320 0.000 0.000 0.204 542 K C 0.324 177.044 176.600 0.201 0.000 1.052 542 K CA 0.547 56.941 56.287 0.179 0.000 0.945 542 K CB -0.509 32.055 32.500 0.106 0.000 0.722 542 K HN -0.093 nan 8.250 nan 0.000 0.443 543 Y N 3.132 123.503 120.300 0.118 0.000 2.865 543 Y HA -0.115 4.435 4.550 0.000 0.000 0.338 543 Y C 1.377 177.336 175.900 0.098 0.000 1.269 543 Y CA 0.483 58.651 58.100 0.113 0.000 1.585 543 Y CB 0.294 38.833 38.460 0.132 0.000 1.224 543 Y HN 0.217 nan 8.280 nan 0.000 0.554 544 Q N 0.804 120.712 119.800 0.180 0.000 2.302 544 Q HA -0.005 4.335 4.340 0.000 0.000 0.202 544 Q C -0.196 175.917 176.000 0.189 0.000 0.936 544 Q CA 0.610 56.508 55.803 0.160 0.000 0.886 544 Q CB 0.444 29.248 28.738 0.109 0.000 0.986 544 Q HN 0.626 nan 8.270 nan 0.000 0.487 545 D N 0.658 121.182 120.400 0.206 0.000 2.277 545 D HA 0.221 4.861 4.640 0.000 0.000 0.250 545 D C -2.335 174.062 176.300 0.163 0.000 1.032 545 D CA -1.867 52.237 54.000 0.173 0.000 0.947 545 D CB 0.812 41.704 40.800 0.154 0.000 1.159 545 D HN -0.082 nan 8.370 nan 0.000 0.460 546 P HA 0.148 nan 4.420 nan 0.000 0.271 546 P C -0.311 177.056 177.300 0.111 0.000 1.233 546 P CA -0.129 62.988 63.100 0.028 0.000 0.789 546 P CB 0.704 32.171 31.700 -0.388 0.000 0.951 547 I N 2.872 123.440 120.570 -0.003 0.000 2.307 547 I HA 0.251 4.422 4.170 0.000 0.000 0.289 547 I C -2.003 173.867 176.117 -0.413 0.000 1.021 547 I CA -2.525 58.664 61.300 -0.185 0.000 1.224 547 I CB 1.368 39.080 38.000 -0.480 0.000 1.376 547 I HN 0.135 nan 8.210 nan 0.000 0.470 548 P HA 0.281 nan 4.420 nan 0.000 0.281 548 P C -1.017 176.067 177.300 -0.360 0.000 1.252 548 P CA -0.138 62.434 63.100 -0.880 0.000 0.778 548 P CB 0.964 32.343 31.700 -0.536 0.000 0.895 549 L N 3.987 125.043 121.223 -0.278 0.000 2.381 549 L HA 0.377 4.718 4.340 0.000 0.000 0.274 549 L C 0.927 177.804 176.870 0.012 0.000 0.988 549 L CA -0.795 54.026 54.840 -0.033 0.000 0.824 549 L CB 2.305 44.407 42.059 0.072 0.000 1.263 549 L HN 0.132 nan 8.230 nan 0.000 0.410 550 K N 3.170 123.591 120.400 0.035 0.000 2.480 550 K HA 0.330 4.650 4.320 0.000 0.000 0.241 550 K C 0.025 176.680 176.600 0.093 0.000 1.261 550 K CA -0.158 56.158 56.287 0.048 0.000 1.193 550 K CB 0.448 32.970 32.500 0.036 0.000 1.598 550 K HN 0.606 nan 8.250 nan 0.000 0.278 551 A N 1.497 124.407 122.820 0.150 0.000 2.316 551 A HA 0.238 4.558 4.320 0.000 0.000 0.284 551 A C 0.928 178.609 177.584 0.161 0.000 1.115 551 A CA -0.390 51.756 52.037 0.183 0.000 0.812 551 A CB 0.694 19.861 19.000 0.278 0.000 1.064 551 A HN 0.226 nan 8.150 nan 0.000 0.489 552 K N 0.183 120.663 120.400 0.134 0.000 2.308 552 K HA 0.045 4.365 4.320 0.000 0.000 0.197 552 K C 1.243 177.915 176.600 0.121 0.000 1.049 552 K CA 1.805 58.160 56.287 0.113 0.000 0.991 552 K CB 0.505 33.061 32.500 0.093 0.000 0.836 552 K HN 0.944 nan 8.250 nan 0.000 0.500 553 T N -3.303 111.338 114.554 0.144 0.000 3.123 553 T HA 0.060 4.410 4.350 0.000 0.000 0.259 553 T C 1.645 176.446 174.700 0.169 0.000 0.871 553 T CA -0.117 62.072 62.100 0.148 0.000 0.857 553 T CB -0.317 68.702 68.868 0.251 0.000 1.267 553 T HN -0.039 nan 8.240 nan 0.000 0.556 554 L N 1.104 122.391 121.223 0.107 0.000 2.034 554 L HA 0.001 4.341 4.340 0.000 0.000 0.217 554 L C 1.884 178.663 176.870 -0.152 0.000 1.077 554 L CA 2.193 57.001 54.840 -0.052 0.000 0.769 554 L CB -0.701 41.115 42.059 -0.404 0.000 0.890 554 L HN 0.335 nan 8.230 nan 0.000 0.435 555 F N -0.538 119.425 119.950 0.022 0.000 2.546 555 F HA -0.101 4.426 4.527 0.000 0.000 0.298 555 F C 2.382 178.141 175.800 -0.069 0.000 1.120 555 F CA 0.968 58.956 58.000 -0.019 0.000 1.456 555 F CB -0.463 38.520 39.000 -0.029 0.000 1.088 555 F HN 0.088 nan 8.300 nan 0.000 0.572 556 K N -0.096 120.270 120.400 -0.057 0.000 2.217 556 K HA -0.079 4.241 4.320 0.000 0.000 0.202 556 K C 1.124 177.487 176.600 -0.395 0.000 1.051 556 K CA 1.186 57.281 56.287 -0.320 0.000 0.952 556 K CB -0.079 32.047 32.500 -0.624 0.000 0.736 556 K HN 0.284 nan 8.250 nan 0.000 0.453 557 F N -0.701 119.253 119.950 0.007 0.000 2.720 557 F HA 0.174 4.701 4.527 0.000 0.000 0.301 557 F C 0.485 176.275 175.800 -0.017 0.000 1.103 557 F CA -0.770 57.224 58.000 -0.010 0.000 1.291 557 F CB 0.650 39.637 39.000 -0.023 0.000 1.086 557 F HN -0.152 nan 8.300 nan 0.000 0.592 558 C N 1.631 121.007 119.300 0.127 0.000 2.322 558 C HA 0.332 4.792 4.460 0.000 0.000 0.324 558 C C 0.263 175.300 174.990 0.078 0.000 1.284 558 C CA -1.590 57.473 59.018 0.075 0.000 1.606 558 C CB 0.485 28.223 27.740 -0.003 0.000 2.251 558 C HN 0.187 nan 8.230 nan 0.000 0.502 559 K N 2.673 123.113 120.400 0.068 0.000 2.511 559 K HA 0.085 4.405 4.320 0.000 0.000 0.280 559 K C -0.050 176.602 176.600 0.087 0.000 1.008 559 K CA 0.674 57.001 56.287 0.066 0.000 1.050 559 K CB 0.393 32.925 32.500 0.053 0.000 0.889 559 K HN 0.648 nan 8.250 nan 0.000 0.484 560 Q N 1.693 121.548 119.800 0.091 0.000 2.301 560 Q HA 0.529 4.869 4.340 0.000 0.000 0.267 560 Q C -0.380 175.668 176.000 0.080 0.000 1.035 560 Q CA -0.771 55.098 55.803 0.110 0.000 0.856 560 Q CB 1.707 30.515 28.738 0.117 0.000 1.337 560 Q HN 0.559 nan 8.270 nan 0.000 0.450 561 I N -3.018 117.605 120.570 0.087 0.000 3.023 561 I HA 0.596 4.766 4.170 0.000 0.000 0.312 561 I C -0.894 175.239 176.117 0.028 0.000 1.056 561 I CA -1.068 60.263 61.300 0.052 0.000 1.033 561 I CB 1.696 39.732 38.000 0.060 0.000 1.233 561 I HN 0.192 nan 8.210 nan 0.000 0.462 562 K N 2.421 122.813 120.400 -0.014 0.000 2.235 562 K HA 0.503 4.823 4.320 0.000 0.000 0.266 562 K C -0.978 175.549 176.600 -0.122 0.000 0.980 562 K CA -0.716 55.543 56.287 -0.047 0.000 0.849 562 K CB 1.716 34.188 32.500 -0.046 0.000 1.098 562 K HN 0.534 nan 8.250 nan 0.000 0.445 563 K N 2.156 122.440 120.400 -0.195 0.000 2.385 563 K HA 0.256 4.576 4.320 0.000 0.000 0.248 563 K C -1.214 175.040 176.600 -0.576 0.000 0.955 563 K CA -0.828 55.183 56.287 -0.459 0.000 0.816 563 K CB 1.648 33.702 32.500 -0.744 0.000 1.250 563 K HN 0.260 nan 8.250 nan 0.000 0.434 564 K N 2.893 122.920 120.400 -0.622 0.000 2.234 564 K HA 0.305 4.625 4.320 0.000 0.000 0.282 564 K C -1.375 174.784 176.600 -0.735 0.000 1.039 564 K CA -0.169 55.827 56.287 -0.485 0.000 0.928 564 K CB 0.433 32.761 32.500 -0.287 0.000 1.039 564 K HN 0.355 nan 8.250 nan 0.000 0.470 565 F N 2.734 122.591 119.950 -0.155 0.000 2.620 565 F HA 0.373 4.900 4.527 0.000 0.000 0.320 565 F C -0.260 175.482 175.800 -0.097 0.000 1.069 565 F CA -1.189 56.723 58.000 -0.147 0.000 0.953 565 F CB 1.154 40.020 39.000 -0.224 0.000 1.322 565 F HN 0.162 nan 8.300 nan 0.000 0.479 566 L N 2.170 123.498 121.223 0.175 0.000 2.367 566 L HA 0.326 4.666 4.340 0.000 0.000 0.275 566 L C 0.250 177.188 176.870 0.114 0.000 1.129 566 L CA -0.126 54.783 54.840 0.115 0.000 0.839 566 L CB 0.642 42.778 42.059 0.127 0.000 1.133 566 L HN 0.486 nan 8.230 nan 0.000 0.453 567 R N 2.428 122.962 120.500 0.058 0.000 2.196 567 R HA 0.321 4.661 4.340 0.000 0.000 0.340 567 R C 0.093 176.421 176.300 0.045 0.000 1.043 567 R CA -0.293 55.827 56.100 0.032 0.000 0.883 567 R CB 0.944 31.233 30.300 -0.019 0.000 1.078 567 R HN 0.784 nan 8.270 nan 0.000 0.462 568 G N 1.206 110.112 108.800 0.176 0.000 2.504 568 G HA2 0.311 4.271 3.960 0.000 0.000 0.288 568 G HA3 0.311 4.271 3.960 0.000 0.000 0.288 568 G C 0.723 175.568 174.900 -0.091 0.000 1.182 568 G CA -0.198 44.947 45.100 0.076 0.000 0.894 568 G HN 0.716 nan 8.290 nan 0.000 0.521 569 A N 0.059 122.790 122.820 -0.148 0.000 2.178 569 A HA -0.016 4.304 4.320 0.000 0.000 0.218 569 A C 1.749 179.239 177.584 -0.156 0.000 1.157 569 A CA 1.796 53.690 52.037 -0.240 0.000 0.689 569 A CB -0.222 18.692 19.000 -0.143 0.000 0.787 569 A HN 0.650 nan 8.150 nan 0.000 0.465 570 D N -2.349 118.063 120.400 0.020 0.000 2.336 570 D HA 0.009 4.649 4.640 0.000 0.000 0.229 570 D C 0.269 176.757 176.300 0.312 0.000 1.061 570 D CA -0.290 53.821 54.000 0.184 0.000 0.875 570 D CB -0.892 40.024 40.800 0.192 0.000 0.904 570 D HN 0.350 nan 8.370 nan 0.000 0.525 571 F N -0.939 119.067 119.950 0.093 0.000 3.006 571 F HA -0.279 4.248 4.527 0.000 0.000 0.289 571 F C 0.719 176.549 175.800 0.050 0.000 0.772 571 F CA 0.747 58.783 58.000 0.060 0.000 1.162 571 F CB -1.196 37.829 39.000 0.042 0.000 1.382 571 F HN 0.020 nan 8.300 nan 0.000 0.406 572 K N 0.284 120.780 120.400 0.160 0.000 2.313 572 K HA 0.759 5.079 4.320 0.000 0.000 0.235 572 K C 0.029 176.461 176.600 -0.279 0.000 1.035 572 K CA -0.876 55.422 56.287 0.019 0.000 0.868 572 K CB 1.419 33.938 32.500 0.032 0.000 1.232 572 K HN -0.017 nan 8.250 nan 0.000 0.459 573 L N 1.979 122.917 121.223 -0.475 0.000 2.334 573 L HA 0.358 4.698 4.340 0.000 0.000 0.277 573 L C 0.071 176.431 176.870 -0.850 0.000 1.075 573 L CA -0.472 53.969 54.840 -0.664 0.000 0.804 573 L CB 0.578 41.976 42.059 -1.103 0.000 1.174 573 L HN 0.367 nan 8.230 nan 0.000 0.438 574 H N 0.305 119.322 119.070 -0.088 0.000 2.851 574 H HA 0.259 4.815 4.556 0.000 0.000 0.372 574 H C -0.678 174.729 175.328 0.131 0.000 1.158 574 H CA -0.794 55.261 56.048 0.011 0.000 1.159 574 H CB 1.857 31.630 29.762 0.018 0.000 1.757 574 H HN 0.491 nan 8.280 nan 0.000 0.546 575 T N 2.418 117.132 114.554 0.267 0.000 2.940 575 T HA 0.092 4.442 4.350 0.000 0.000 0.309 575 T C 1.150 175.951 174.700 0.167 0.000 1.056 575 T CA -0.423 61.837 62.100 0.268 0.000 1.137 575 T CB 0.455 69.448 68.868 0.209 0.000 0.976 575 T HN 0.221 nan 8.240 nan 0.000 0.547 576 L N 4.984 126.265 121.223 0.098 0.000 2.455 576 L HA 0.212 4.552 4.340 0.000 0.000 0.272 576 L C -0.798 176.090 176.870 0.030 0.000 1.174 576 L CA -1.547 53.312 54.840 0.032 0.000 0.869 576 L CB 0.091 42.127 42.059 -0.037 0.000 1.130 576 L HN 0.625 nan 8.230 nan 0.000 0.474 591 V N -0.643 119.262 119.914 -0.015 0.000 3.114 591 V HA 0.839 4.959 4.120 0.000 0.000 0.308 591 V C -0.845 175.230 176.094 -0.032 0.000 1.168 591 V CA -1.449 60.839 62.300 -0.019 0.000 1.015 591 V CB 1.814 33.630 31.823 -0.011 0.000 1.050 591 V HN 1.088 nan 8.190 nan 0.000 0.433 592 L N 2.480 123.678 121.223 -0.042 0.000 2.289 592 L HA 0.896 5.236 4.340 0.000 0.000 0.285 592 L C 0.310 177.166 176.870 -0.023 0.000 1.049 592 L CA -0.468 54.336 54.840 -0.059 0.000 0.804 592 L CB 1.563 43.581 42.059 -0.067 0.000 1.195 592 L HN 1.005 nan 8.230 nan 0.000 0.428 593 A N 2.032 124.856 122.820 0.008 0.000 2.356 593 A HA 0.640 4.960 4.320 0.000 0.000 0.310 593 A C -0.347 177.252 177.584 0.026 0.000 1.075 593 A CA -0.488 51.559 52.037 0.018 0.000 0.746 593 A CB 1.442 20.450 19.000 0.012 0.000 1.221 593 A HN 0.595 nan 8.150 nan 0.000 0.443 594 S N 0.713 116.410 115.700 -0.005 0.000 2.525 594 S HA 0.404 4.874 4.470 0.000 0.000 0.285 594 S C 0.168 174.800 174.600 0.053 0.000 1.283 594 S CA 0.218 58.423 58.200 0.009 0.000 1.072 594 S CB -0.660 62.524 63.200 -0.027 0.000 0.867 594 S HN 1.364 nan 8.310 nan 0.000 0.492 595 C N 1.238 120.617 119.300 0.131 0.000 2.985 595 C HA 0.777 5.237 4.460 0.000 0.000 0.314 595 C C -0.643 174.507 174.990 0.267 0.000 1.215 595 C CA -0.967 58.193 59.018 0.237 0.000 1.414 595 C CB 0.274 28.185 27.740 0.286 0.000 1.842 595 C HN 0.488 nan 8.230 nan 0.000 0.477 596 V N 3.335 123.426 119.914 0.295 0.000 2.328 596 V HA 0.458 4.578 4.120 0.000 0.000 0.278 596 V C -2.193 173.959 176.094 0.097 0.000 1.021 596 V CA -1.080 61.320 62.300 0.167 0.000 0.838 596 V CB 1.438 33.291 31.823 0.049 0.000 0.999 596 V HN 0.828 nan 8.190 nan 0.000 0.447 597 P HA 0.371 nan 4.420 nan 0.000 0.276 597 P C -0.642 176.568 177.300 -0.151 0.000 1.235 597 P CA -0.007 63.048 63.100 -0.075 0.000 0.772 597 P CB 0.548 32.271 31.700 0.038 0.000 0.871 598 I N 0.232 120.623 120.570 -0.298 0.000 2.545 598 I HA 0.551 4.722 4.170 0.000 0.000 0.292 598 I C -0.932 175.111 176.117 -0.122 0.000 1.040 598 I CA -1.518 59.661 61.300 -0.201 0.000 1.068 598 I CB 1.932 39.630 38.000 -0.503 0.000 1.251 598 I HN 0.001 nan 8.210 nan 0.000 0.424 599 L N 6.415 127.696 121.223 0.097 0.000 2.276 599 L HA 0.558 4.898 4.340 0.000 0.000 0.286 599 L C -0.467 176.561 176.870 0.263 0.000 1.061 599 L CA -0.002 54.913 54.840 0.125 0.000 0.807 599 L CB 1.013 43.145 42.059 0.121 0.000 1.177 599 L HN 0.621 nan 8.230 nan 0.000 0.429 600 L N 3.046 124.380 121.223 0.185 0.000 2.440 600 L HA 0.406 4.746 4.340 0.000 0.000 0.262 600 L C 0.979 177.955 176.870 0.177 0.000 1.072 600 L CA -0.877 54.115 54.840 0.254 0.000 0.798 600 L CB 0.458 42.635 42.059 0.196 0.000 1.307 600 L HN 0.498 nan 8.230 nan 0.000 0.475 601 D N 0.545 121.044 120.400 0.164 0.000 2.149 601 D HA -0.227 4.413 4.640 0.000 0.000 0.194 601 D C 1.147 177.493 176.300 0.076 0.000 1.001 601 D CA 2.004 56.063 54.000 0.098 0.000 0.849 601 D CB -0.162 40.687 40.800 0.082 0.000 0.939 601 D HN 0.729 nan 8.370 nan 0.000 0.449 602 D N -1.279 119.170 120.400 0.081 0.000 2.328 602 D HA -0.013 4.627 4.640 0.000 0.000 0.221 602 D C 0.269 176.605 176.300 0.059 0.000 1.072 602 D CA 0.079 54.117 54.000 0.064 0.000 0.850 602 D CB 0.163 41.001 40.800 0.064 0.000 0.922 602 D HN -0.098 nan 8.370 nan 0.000 0.516 603 Q N -1.397 118.442 119.800 0.065 0.000 2.429 603 Q HA -0.138 4.202 4.340 0.000 0.000 0.232 603 Q C -0.377 175.652 176.000 0.048 0.000 0.724 603 Q CA 0.947 56.783 55.803 0.055 0.000 1.287 603 Q CB -3.050 25.715 28.738 0.045 0.000 1.429 603 Q HN 0.423 nan 8.270 nan 0.000 0.721 604 T N 0.762 115.348 114.554 0.053 0.000 2.913 604 T HA 0.417 4.767 4.350 0.000 0.000 0.297 604 T C 0.493 175.189 174.700 -0.006 0.000 1.029 604 T CA -0.234 61.889 62.100 0.038 0.000 1.104 604 T CB 1.372 70.274 68.868 0.056 0.000 0.964 604 T HN 0.028 nan 8.240 nan 0.000 0.532 605 V N 4.478 124.360 119.914 -0.053 0.000 2.394 605 V HA 0.368 4.488 4.120 0.000 0.000 0.282 605 V C 0.214 176.075 176.094 -0.388 0.000 1.031 605 V CA -0.668 61.502 62.300 -0.218 0.000 0.881 605 V CB 1.437 33.137 31.823 -0.206 0.000 0.982 605 V HN 0.727 nan 8.190 nan 0.000 0.451 606 Q N 2.469 121.950 119.800 -0.532 0.000 2.385 606 Q HA 0.612 4.952 4.340 0.000 0.000 0.262 606 Q C -1.698 173.763 176.000 -0.898 0.000 1.050 606 Q CA -0.609 54.857 55.803 -0.562 0.000 0.903 606 Q CB 2.597 31.073 28.738 -0.437 0.000 1.325 606 Q HN 0.691 nan 8.270 nan 0.000 0.485 607 Y N 0.080 120.291 120.300 -0.148 0.000 2.361 607 Y HA 0.377 4.927 4.550 0.000 0.000 0.328 607 Y C -0.552 175.277 175.900 -0.119 0.000 1.044 607 Y CA -0.528 57.534 58.100 -0.064 0.000 1.085 607 Y CB 1.232 39.765 38.460 0.122 0.000 1.194 607 Y HN 0.259 nan 8.280 nan 0.000 0.438 608 L N 5.269 126.485 121.223 -0.012 0.000 2.276 608 L HA 0.482 4.822 4.340 0.000 0.000 0.286 608 L C -0.696 176.354 176.870 0.299 0.000 1.061 608 L CA -0.872 53.953 54.840 -0.026 0.000 0.807 608 L CB 0.296 42.189 42.059 -0.277 0.000 1.177 608 L HN 0.647 nan 8.230 nan 0.000 0.429 609 Y N -0.427 119.924 120.300 0.084 0.000 2.576 609 Y HA 0.530 5.080 4.550 0.000 0.000 0.346 609 Y C -0.774 175.026 175.900 -0.167 0.000 1.018 609 Y CA -1.567 56.488 58.100 -0.075 0.000 1.050 609 Y CB 1.233 39.589 38.460 -0.174 0.000 1.280 609 Y HN 0.380 nan 8.280 nan 0.000 0.474 610 D N 2.709 122.784 120.400 -0.542 0.000 2.352 610 D HA 0.083 4.723 4.640 0.000 0.000 0.245 610 D C -0.402 175.784 176.300 -0.189 0.000 1.224 610 D CA 0.233 53.935 54.000 -0.497 0.000 0.879 610 D CB 0.281 40.610 40.800 -0.785 0.000 1.057 610 D HN 0.697 nan 8.370 nan 0.000 0.491 611 D N 0.000 120.291 120.400 -0.181 0.000 6.856 611 D HA 0.000 4.640 4.640 0.000 0.000 0.175 611 D CA 0.000 53.942 54.000 -0.097 0.000 0.868 611 D CB 0.000 40.725 40.800 -0.125 0.000 0.688 611 D HN 0.000 nan 8.370 nan 0.000 0.683