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 2uxb_1_J DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKTV 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.600 176.600 0.001 0.000 0.988 3 K CA 0.000 56.288 56.287 0.001 0.000 0.838 3 K CB 0.000 32.500 32.500 0.001 0.000 1.064 4 I N -2.021 118.550 120.570 0.001 0.000 2.525 4 I HA 0.533 4.703 4.170 -0.000 0.000 0.301 4 I C -0.033 176.085 176.117 0.001 0.000 0.992 4 I CA -1.074 60.227 61.300 0.001 0.000 1.162 4 I CB 1.564 39.565 38.000 0.000 0.000 1.332 4 I HN 0.172 nan 8.210 nan 0.000 0.458 5 R N 4.540 125.040 120.500 0.001 0.000 2.349 5 R HA 0.666 5.006 4.340 -0.000 0.000 0.299 5 R C -1.539 174.762 176.300 0.001 0.000 1.027 5 R CA -0.545 55.555 56.100 0.001 0.000 0.958 5 R CB 1.085 31.386 30.300 0.001 0.000 1.047 5 R HN 0.703 nan 8.270 nan 0.000 0.468 6 I N 3.733 124.304 120.570 0.003 0.000 2.476 6 I HA 0.297 4.467 4.170 -0.000 0.000 0.281 6 I C -0.438 175.682 176.117 0.004 0.000 1.040 6 I CA -0.310 60.992 61.300 0.003 0.000 1.094 6 I CB 1.701 39.703 38.000 0.003 0.000 1.219 6 I HN 0.435 nan 8.210 nan 0.000 0.450 7 K N 5.661 126.062 120.400 0.002 0.000 2.211 7 K HA 0.701 5.021 4.320 -0.000 0.000 0.275 7 K C -1.279 175.323 176.600 0.004 0.000 1.024 7 K CA -0.597 55.693 56.287 0.004 0.000 0.887 7 K CB 0.815 33.315 32.500 -0.000 0.000 1.084 7 K HN 0.433 nan 8.250 nan 0.000 0.463 8 L N 5.248 126.478 121.223 0.012 0.000 2.417 8 L HA 0.408 4.748 4.340 -0.000 0.000 0.259 8 L C -0.074 176.811 176.870 0.025 0.000 1.023 8 L CA -0.274 54.575 54.840 0.015 0.000 0.901 8 L CB 1.139 43.212 42.059 0.023 0.000 1.227 8 L HN 0.502 nan 8.230 nan 0.000 0.454 9 R N 0.796 121.298 120.500 0.003 0.000 2.549 9 R HA 0.938 5.278 4.340 -0.000 0.000 0.259 9 R C 0.141 176.430 176.300 -0.020 0.000 1.095 9 R CA -0.682 55.414 56.100 -0.005 0.000 1.148 9 R CB 1.475 31.750 30.300 -0.043 0.000 1.181 9 R HN 0.649 nan 8.270 nan 0.000 0.571 10 G N -0.778 107.997 108.800 -0.043 0.000 2.336 10 G HA2 0.120 4.080 3.960 -0.000 0.000 0.300 10 G HA3 0.120 4.080 3.960 -0.000 0.000 0.300 10 G C -0.658 174.284 174.900 0.070 0.000 1.375 10 G CA -0.840 44.223 45.100 -0.062 0.000 0.885 10 G HN 0.508 nan 8.290 nan 0.000 0.599 11 F N -0.659 119.317 119.950 0.044 0.000 2.390 11 F HA 0.231 4.758 4.527 -0.000 0.000 0.281 11 F C 1.441 177.328 175.800 0.145 0.000 1.016 11 F CA -0.024 57.992 58.000 0.026 0.000 1.286 11 F CB 0.508 39.519 39.000 0.018 0.000 1.134 11 F HN 0.319 nan 8.300 nan 0.000 0.597 12 D N 1.239 121.849 120.400 0.351 0.000 2.356 12 D HA -0.108 4.532 4.640 -0.000 0.000 0.272 12 D C 1.144 177.615 176.300 0.285 0.000 1.337 12 D CA 0.456 54.606 54.000 0.250 0.000 0.970 12 D CB 0.098 40.984 40.800 0.143 0.000 1.092 12 D HN 0.491 nan 8.370 nan 0.000 0.516 13 H N 4.751 123.962 119.070 0.235 0.000 2.251 13 H HA -0.189 4.367 4.556 -0.000 0.000 0.294 13 H C 1.242 176.565 175.328 -0.009 0.000 1.078 13 H CA 1.714 57.782 56.048 0.035 0.000 1.246 13 H CB 0.435 30.147 29.762 -0.083 0.000 1.358 13 H HN 0.332 nan 8.280 nan 0.000 0.488 14 K N -0.265 119.792 120.400 -0.572 0.000 2.044 14 K HA -0.161 4.159 4.320 -0.000 0.000 0.210 14 K C 2.495 178.995 176.600 -0.167 0.000 1.049 14 K CA 1.813 57.793 56.287 -0.512 0.000 0.927 14 K CB -0.424 31.840 32.500 -0.393 0.000 0.713 14 K HN 0.301 nan 8.250 nan 0.000 0.443 15 T N 1.498 116.010 114.554 -0.070 0.000 2.653 15 T HA -0.161 4.189 4.350 -0.000 0.000 0.268 15 T C 1.704 176.404 174.700 -0.000 0.000 1.035 15 T CA 1.330 63.419 62.100 -0.018 0.000 1.154 15 T CB -0.172 68.707 68.868 0.017 0.000 0.862 15 T HN 0.144 nan 8.240 nan 0.000 0.441 16 L N 0.550 121.790 121.223 0.028 0.000 2.291 16 L HA -0.023 4.317 4.340 -0.000 0.000 0.214 16 L C 2.409 179.295 176.870 0.027 0.000 1.120 16 L CA 1.002 55.865 54.840 0.038 0.000 0.799 16 L CB -0.497 41.605 42.059 0.071 0.000 0.925 16 L HN 0.292 nan 8.230 nan 0.000 0.446 17 D N 0.682 121.092 120.400 0.017 0.000 2.218 17 D HA -0.126 4.514 4.640 -0.000 0.000 0.204 17 D C 1.668 177.969 176.300 0.002 0.000 0.976 17 D CA 1.478 55.487 54.000 0.016 0.000 0.853 17 D CB 0.349 41.152 40.800 0.004 0.000 0.939 17 D HN 0.368 nan 8.370 nan 0.000 0.481 18 A N -0.326 122.489 122.820 -0.008 0.000 2.508 18 A HA 0.180 4.500 4.320 -0.000 0.000 0.250 18 A C 1.859 179.442 177.584 -0.002 0.000 1.208 18 A CA 0.001 52.034 52.037 -0.007 0.000 0.960 18 A CB 0.588 19.578 19.000 -0.016 0.000 1.099 18 A HN 0.056 nan 8.150 nan 0.000 0.542 19 S N -0.111 115.590 115.700 0.003 0.000 2.371 19 S HA 0.167 4.637 4.470 -0.000 0.000 0.219 19 S C 2.152 176.756 174.600 0.006 0.000 1.040 19 S CA 1.363 59.566 58.200 0.005 0.000 0.958 19 S CB -0.197 63.008 63.200 0.009 0.000 0.860 19 S HN 0.747 nan 8.310 nan 0.000 0.487 20 A N 1.144 123.970 122.820 0.010 0.000 1.872 20 A HA -0.023 4.297 4.320 -0.000 0.000 0.214 20 A C 2.063 179.652 177.584 0.007 0.000 1.187 20 A CA 1.877 53.919 52.037 0.009 0.000 0.614 20 A CB -1.157 17.851 19.000 0.013 0.000 0.826 20 A HN 0.567 nan 8.150 nan 0.000 0.442 21 Q N 0.385 120.189 119.800 0.007 0.000 2.197 21 Q HA -0.238 4.102 4.340 -0.000 0.000 0.211 21 Q C 1.794 177.796 176.000 0.003 0.000 0.993 21 Q CA 2.525 58.331 55.803 0.005 0.000 0.883 21 Q CB -0.355 28.385 28.738 0.004 0.000 0.916 21 Q HN 0.704 nan 8.270 nan 0.000 0.418 22 K N -0.562 119.839 120.400 0.002 0.000 2.021 22 K HA 0.085 4.405 4.320 -0.000 0.000 0.205 22 K C 1.042 177.643 176.600 0.001 0.000 1.047 22 K CA 1.002 57.290 56.287 0.001 0.000 0.943 22 K CB 0.027 32.526 32.500 -0.000 0.000 0.725 22 K HN 0.228 nan 8.250 nan 0.000 0.439 23 I N 2.047 122.618 120.570 0.002 0.000 3.205 23 I HA -0.078 4.092 4.170 -0.000 0.000 0.283 23 I C 0.252 176.371 176.117 0.002 0.000 1.157 23 I CA 0.352 61.653 61.300 0.002 0.000 1.675 23 I CB -0.003 37.998 38.000 0.002 0.000 1.241 23 I HN -0.046 nan 8.210 nan 0.000 0.669 24 V N -0.198 119.718 119.914 0.002 0.000 3.523 24 V HA 0.027 4.147 4.120 -0.000 0.000 0.273 24 V C 1.507 177.602 176.094 0.002 0.000 1.675 24 V CA 0.059 62.361 62.300 0.003 0.000 1.079 24 V CB 0.500 32.325 31.823 0.004 0.000 0.901 24 V HN 0.363 nan 8.190 nan 0.000 0.406 25 E N 1.447 121.648 120.200 0.002 0.000 2.110 25 E HA 0.187 4.537 4.350 -0.000 0.000 0.193 25 E C 2.062 178.663 176.600 0.001 0.000 0.950 25 E CA 0.919 57.320 56.400 0.001 0.000 0.840 25 E CB -0.054 29.646 29.700 0.001 0.000 0.809 25 E HN 0.432 nan 8.360 nan 0.000 0.465 26 A N 0.772 123.592 122.820 0.001 0.000 2.259 26 A HA 0.063 4.383 4.320 -0.000 0.000 0.212 26 A C 1.782 179.366 177.584 0.000 0.000 1.178 26 A CA 1.396 53.433 52.037 0.000 0.000 0.734 26 A CB -0.309 18.692 19.000 0.000 0.000 0.774 26 A HN 0.257 nan 8.150 nan 0.000 0.481 27 A N -1.585 121.235 122.820 0.001 0.000 2.474 27 A HA 0.293 4.613 4.320 -0.000 0.000 0.221 27 A C 1.705 179.290 177.584 0.001 0.000 1.298 27 A CA 0.378 52.415 52.037 0.001 0.000 1.008 27 A CB -0.069 18.932 19.000 0.001 0.000 1.217 27 A HN 0.348 nan 8.150 nan 0.000 0.553 28 R N 0.492 120.992 120.500 0.001 0.000 2.285 28 R HA 0.034 4.374 4.340 -0.000 0.000 0.213 28 R C 0.148 176.449 176.300 0.001 0.000 1.068 28 R CA 0.469 56.570 56.100 0.001 0.000 1.004 28 R CB -0.127 30.174 30.300 0.002 0.000 0.873 28 R HN 0.332 nan 8.270 nan 0.000 0.467 29 R N 0.909 121.410 120.500 0.001 0.000 3.701 29 R HA 0.081 4.421 4.340 -0.000 0.000 0.210 29 R C -0.623 175.678 176.300 0.001 0.000 1.598 29 R CA 0.021 56.121 56.100 0.001 0.000 1.427 29 R CB 0.509 30.810 30.300 0.001 0.000 1.339 29 R HN 0.205 nan 8.270 nan 0.000 0.720 30 S N -2.263 113.438 115.700 0.001 0.000 2.654 30 S HA 0.171 4.641 4.470 -0.000 0.000 0.267 30 S C 0.837 175.438 174.600 0.001 0.000 1.151 30 S CA -0.499 57.701 58.200 0.001 0.000 0.873 30 S CB 0.410 63.610 63.200 0.001 0.000 1.181 30 S HN 0.262 nan 8.310 nan 0.000 0.489 31 G N 0.383 109.183 108.800 0.001 0.000 2.625 31 G HA2 0.356 4.316 3.960 -0.000 0.000 0.214 31 G HA3 0.356 4.316 3.960 -0.000 0.000 0.214 31 G C 0.721 175.621 174.900 0.001 0.000 1.132 31 G CA 0.396 45.496 45.100 0.001 0.000 0.782 31 G HN 1.457 nan 8.290 nan 0.000 0.538 32 A N 0.870 123.690 122.820 0.001 0.000 2.981 32 A HA 0.342 4.662 4.320 -0.000 0.000 0.280 32 A C 1.599 179.184 177.584 0.001 0.000 1.743 32 A CA -0.248 51.789 52.037 0.001 0.000 1.430 32 A CB 0.009 19.010 19.000 0.001 0.000 1.085 32 A HN 0.244 nan 8.150 nan 0.000 0.597 33 Q N 0.484 120.285 119.800 0.001 0.000 2.368 33 Q HA -0.059 4.281 4.340 -0.000 0.000 0.210 33 Q C 0.606 176.607 176.000 0.002 0.000 0.982 33 Q CA 0.712 56.516 55.803 0.001 0.000 0.884 33 Q CB -0.843 27.896 28.738 0.001 0.000 0.933 33 Q HN 0.769 nan 8.270 nan 0.000 0.460 34 V N 0.579 120.494 119.914 0.002 0.000 3.636 34 V HA -0.213 3.907 4.120 -0.000 0.000 0.518 34 V C 0.528 176.624 176.094 0.003 0.000 0.682 34 V CA 0.791 63.092 62.300 0.003 0.000 2.073 34 V CB -0.797 31.027 31.823 0.003 0.000 2.488 34 V HN 0.324 nan 8.190 nan 0.000 0.513 35 S N 4.241 119.943 115.700 0.003 0.000 2.930 35 S HA 0.455 4.925 4.470 -0.000 0.000 0.257 35 S C 1.039 175.641 174.600 0.004 0.000 1.208 35 S CA 0.672 58.874 58.200 0.003 0.000 1.233 35 S CB -0.145 63.057 63.200 0.004 0.000 0.900 35 S HN 2.126 nan 8.310 nan 0.000 0.472 36 G N 3.316 112.118 108.800 0.004 0.000 2.726 36 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.261 36 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.261 36 G C -1.393 173.511 174.900 0.006 0.000 1.352 36 G CA -0.128 44.975 45.100 0.005 0.000 0.906 36 G HN 0.332 nan 8.290 nan 0.000 0.566 37 P HA 0.041 nan 4.420 nan 0.000 0.216 37 P C 1.102 178.408 177.300 0.010 0.000 1.153 37 P CA 1.594 64.700 63.100 0.009 0.000 0.844 37 P CB 0.096 31.802 31.700 0.010 0.000 0.787 38 I N -0.054 120.522 120.570 0.009 0.000 8.155 38 I HA -0.108 4.062 4.170 -0.000 0.000 0.126 38 I C -2.479 173.645 176.117 0.011 0.000 1.850 38 I CA -0.560 60.746 61.300 0.009 0.000 2.041 38 I CB -0.878 37.127 38.000 0.009 0.000 3.776 38 I HN 0.120 nan 8.210 nan 0.000 0.170 39 P HA 0.217 nan 4.420 nan 0.000 0.280 39 P C -0.708 176.600 177.300 0.013 0.000 1.386 39 P CA -0.293 62.812 63.100 0.009 0.000 0.899 39 P CB 1.157 32.858 31.700 0.002 0.000 1.098 40 L N 7.028 128.264 121.223 0.022 0.000 2.292 40 L HA 0.434 4.774 4.340 -0.000 0.000 0.284 40 L C -2.000 174.892 176.870 0.037 0.000 1.065 40 L CA -2.476 52.380 54.840 0.028 0.000 0.806 40 L CB 1.274 43.353 42.059 0.032 0.000 1.175 40 L HN 0.220 nan 8.230 nan 0.000 0.431 41 P HA 0.075 nan 4.420 nan 0.000 0.266 41 P C -0.614 176.719 177.300 0.056 0.000 1.195 41 P CA -0.086 63.035 63.100 0.036 0.000 0.768 41 P CB 0.541 32.253 31.700 0.020 0.000 0.838 42 T N 3.020 117.620 114.554 0.077 0.000 2.918 42 T HA 0.370 4.720 4.350 -0.000 0.000 0.283 42 T C 0.412 175.133 174.700 0.034 0.000 1.001 42 T CA -0.623 61.531 62.100 0.090 0.000 1.041 42 T CB 0.797 69.781 68.868 0.193 0.000 1.028 42 T HN 0.291 nan 8.240 nan 0.000 0.511 43 R N 1.502 122.008 120.500 0.011 0.000 2.337 43 R HA 0.495 4.835 4.340 -0.000 0.000 0.319 43 R C 0.009 176.296 176.300 -0.022 0.000 0.954 43 R CA -0.458 55.639 56.100 -0.005 0.000 0.840 43 R CB 1.626 31.927 30.300 0.001 0.000 1.164 43 R HN 0.412 nan 8.270 nan 0.000 0.472 44 V N 2.688 122.578 119.914 -0.040 0.000 3.950 44 V HA 0.137 4.257 4.120 -0.000 0.000 0.265 44 V C 0.944 176.967 176.094 -0.117 0.000 0.909 44 V CA 0.658 62.917 62.300 -0.068 0.000 0.910 44 V CB 0.691 32.468 31.823 -0.077 0.000 1.213 44 V HN 0.824 nan 8.190 nan 0.000 0.409 45 R N -1.139 119.227 120.500 -0.223 0.000 3.054 45 R HA 0.255 4.595 4.340 -0.000 0.000 0.112 45 R C -0.242 175.647 176.300 -0.684 0.000 0.821 45 R CA -0.250 55.567 56.100 -0.472 0.000 2.011 45 R CB -0.049 29.883 30.300 -0.614 0.000 1.632 45 R HN 0.733 nan 8.270 nan 0.000 0.493 46 R N 0.958 121.149 120.500 -0.515 0.000 2.190 46 R HA -0.161 4.179 4.340 -0.000 0.000 0.331 46 R C -1.300 174.731 176.300 -0.448 0.000 1.136 46 R CA 0.769 56.646 56.100 -0.373 0.000 1.036 46 R CB -1.658 28.458 30.300 -0.307 0.000 2.930 46 R HN 0.054 nan 8.270 nan 0.000 0.501 47 F N 1.379 121.382 119.950 0.088 0.000 2.291 47 F HA 0.216 4.743 4.527 -0.000 0.000 0.368 47 F C 0.889 176.785 175.800 0.160 0.000 1.085 47 F CA -0.510 57.566 58.000 0.127 0.000 1.165 47 F CB 1.563 40.666 39.000 0.172 0.000 1.429 47 F HN 0.041 nan 8.300 nan 0.000 0.503 48 T N 3.306 117.991 114.554 0.217 0.000 2.771 48 T HA 0.656 5.006 4.350 -0.000 0.000 0.291 48 T C -0.206 174.584 174.700 0.149 0.000 0.954 48 T CA -0.412 61.821 62.100 0.221 0.000 1.045 48 T CB 1.177 70.193 68.868 0.246 0.000 0.917 48 T HN 0.220 nan 8.240 nan 0.000 0.484 49 V N 3.774 123.742 119.914 0.090 0.000 3.087 49 V HA 0.435 4.555 4.120 -0.000 0.000 0.306 49 V C -0.410 175.689 176.094 0.009 0.000 1.187 49 V CA -1.250 61.089 62.300 0.066 0.000 0.999 49 V CB 2.063 33.951 31.823 0.108 0.000 1.049 49 V HN 0.734 nan 8.190 nan 0.000 0.431 50 I N 1.864 122.444 120.570 0.016 0.000 2.892 50 I HA 0.206 4.376 4.170 -0.000 0.000 0.287 50 I C 1.659 177.782 176.117 0.011 0.000 1.205 50 I CA 0.525 61.829 61.300 0.007 0.000 1.409 50 I CB -0.039 37.979 38.000 0.029 0.000 1.367 50 I HN 0.580 nan 8.210 nan 0.000 0.597 51 R N 2.770 123.269 120.500 -0.003 0.000 2.057 51 R HA 0.088 4.428 4.340 -0.000 0.000 0.229 51 R C 0.958 177.281 176.300 0.040 0.000 1.136 51 R CA 0.933 57.034 56.100 0.001 0.000 0.952 51 R CB -0.404 29.878 30.300 -0.030 0.000 0.848 51 R HN 0.857 nan 8.270 nan 0.000 0.430 52 G N 1.057 109.894 108.800 0.062 0.000 2.448 52 G HA2 0.173 4.133 3.960 -0.000 0.000 0.285 52 G HA3 0.173 4.133 3.960 -0.000 0.000 0.285 52 G C -1.644 173.338 174.900 0.137 0.000 1.176 52 G CA -1.086 44.080 45.100 0.109 0.000 0.852 52 G HN 0.078 nan 8.290 nan 0.000 0.530 53 P HA 0.008 nan 4.420 nan 0.000 0.234 53 P C -0.324 177.111 177.300 0.225 0.000 1.167 53 P CA 0.697 63.888 63.100 0.151 0.000 0.763 53 P CB 0.165 31.946 31.700 0.135 0.000 0.835 54 F N 0.577 120.563 119.950 0.060 0.000 2.596 54 F HA 0.337 4.864 4.527 0.000 0.000 0.311 54 F C 0.440 176.219 175.800 -0.035 0.000 1.116 54 F CA -0.757 57.250 58.000 0.012 0.000 0.957 54 F CB 1.556 40.556 39.000 -0.001 0.000 1.250 54 F HN -0.175 nan 8.300 nan 0.000 0.444 55 K N 3.722 124.030 120.400 -0.153 0.000 2.270 55 K HA -0.354 3.966 4.320 -0.000 0.000 0.207 55 K C -0.002 176.589 176.600 -0.016 0.000 1.544 55 K CA 1.494 57.703 56.287 -0.131 0.000 0.722 55 K CB -0.990 31.453 32.500 -0.095 0.000 0.685 55 K HN 0.965 nan 8.250 nan 0.000 0.933 56 H N -1.397 117.709 119.070 0.060 0.000 3.631 56 H HA -0.149 4.407 4.556 -0.000 0.000 0.202 56 H C -0.230 175.104 175.328 0.009 0.000 1.029 56 H CA 2.026 58.096 56.048 0.038 0.000 1.208 56 H CB -1.974 27.817 29.762 0.048 0.000 1.124 56 H HN 0.651 nan 8.280 nan 0.000 0.329 57 K N 1.584 122.031 120.400 0.077 0.000 2.320 57 K HA 0.130 4.450 4.320 -0.000 0.000 0.273 57 K C -0.041 176.579 176.600 0.034 0.000 1.146 57 K CA 1.152 57.462 56.287 0.038 0.000 1.144 57 K CB 0.705 33.206 32.500 0.002 0.000 0.878 57 K HN 0.235 nan 8.250 nan 0.000 0.458 58 D N 1.357 121.774 120.400 0.029 0.000 4.172 58 D HA -0.072 4.568 4.640 -0.000 0.000 0.230 58 D C 0.002 176.297 176.300 -0.007 0.000 0.582 58 D CA 0.511 54.519 54.000 0.013 0.000 0.695 58 D CB -0.120 40.699 40.800 0.031 0.000 1.689 58 D HN 0.617 nan 8.370 nan 0.000 0.148 59 S N -0.463 115.228 115.700 -0.015 0.000 3.036 59 S HA 0.403 4.873 4.470 -0.000 0.000 0.194 59 S C 1.172 175.714 174.600 -0.096 0.000 0.797 59 S CA 0.614 58.784 58.200 -0.050 0.000 0.822 59 S CB 1.667 64.846 63.200 -0.036 0.000 0.810 59 S HN 0.058 nan 8.310 nan 0.000 0.629 60 R N 1.016 121.463 120.500 -0.087 0.000 2.673 60 R HA -0.169 4.171 4.340 -0.000 0.000 0.109 60 R C -0.421 175.743 176.300 -0.227 0.000 0.893 60 R CA 1.923 57.941 56.100 -0.137 0.000 1.618 60 R CB -1.760 28.435 30.300 -0.174 0.000 0.579 60 R HN 0.924 nan 8.270 nan 0.000 0.681 61 E N 0.027 120.006 120.200 -0.369 0.000 7.597 61 E HA -0.158 4.192 4.350 -0.000 0.000 0.442 61 E C -1.495 174.789 176.600 -0.527 0.000 0.437 61 E CA 0.470 56.601 56.400 -0.447 0.000 0.811 61 E CB -0.312 29.164 29.700 -0.374 0.000 0.962 61 E HN 0.480 nan 8.360 nan 0.000 0.262 62 H N 3.591 122.446 119.070 -0.358 0.000 2.479 62 H HA 0.552 5.108 4.556 -0.000 0.000 0.335 62 H C -0.321 174.809 175.328 -0.331 0.000 1.142 62 H CA -0.209 55.659 56.048 -0.301 0.000 1.234 62 H CB 0.544 30.239 29.762 -0.112 0.000 1.503 62 H HN 0.324 nan 8.280 nan 0.000 0.510 63 F N 1.429 121.518 119.950 0.231 0.000 2.536 63 F HA 0.154 4.681 4.527 -0.000 0.000 0.322 63 F C 1.109 177.028 175.800 0.197 0.000 1.144 63 F CA -0.602 57.517 58.000 0.199 0.000 0.924 63 F CB 1.924 41.064 39.000 0.233 0.000 1.181 63 F HN 0.612 nan 8.300 nan 0.000 0.438 64 E N 3.806 124.194 120.200 0.313 0.000 2.275 64 E HA 0.434 4.784 4.350 -0.000 0.000 0.239 64 E C -0.341 176.360 176.600 0.168 0.000 0.897 64 E CA -0.306 56.172 56.400 0.131 0.000 1.044 64 E CB 1.198 30.927 29.700 0.048 0.000 1.416 64 E HN 0.512 nan 8.360 nan 0.000 0.513 65 L N 0.541 121.812 121.223 0.079 0.000 1.482 65 L HA -0.046 4.294 4.340 -0.000 0.000 0.491 65 L C -1.876 174.962 176.870 -0.054 0.000 1.001 65 L CA -0.036 54.792 54.840 -0.021 0.000 1.133 65 L CB 0.042 42.157 42.059 0.093 0.000 1.789 65 L HN 0.433 nan 8.230 nan 0.000 0.999 66 R N 3.658 124.085 120.500 -0.121 0.000 2.476 66 R HA 0.545 4.885 4.340 -0.000 0.000 0.305 66 R C -0.806 175.308 176.300 -0.308 0.000 0.965 66 R CA -0.603 55.377 56.100 -0.200 0.000 0.867 66 R CB 1.943 32.115 30.300 -0.214 0.000 1.176 66 R HN 0.509 nan 8.270 nan 0.000 0.447 67 T N 4.125 118.617 114.554 -0.103 0.000 2.997 67 T HA 0.171 4.521 4.350 -0.000 0.000 0.311 67 T C 0.165 174.808 174.700 -0.096 0.000 1.079 67 T CA -0.521 61.572 62.100 -0.012 0.000 0.982 67 T CB -0.268 68.648 68.868 0.079 0.000 1.032 67 T HN 0.314 nan 8.240 nan 0.000 0.581 68 H N 2.641 121.781 119.070 0.117 0.000 2.639 68 H HA 0.392 4.948 4.556 -0.000 0.000 0.373 68 H C 0.406 175.762 175.328 0.047 0.000 1.372 68 H CA -0.361 55.729 56.048 0.071 0.000 1.448 68 H CB 0.625 30.436 29.762 0.082 0.000 1.544 68 H HN 0.422 nan 8.280 nan 0.000 0.615 69 N N 0.581 119.386 118.700 0.176 0.000 2.405 69 N HA 0.311 5.051 4.740 -0.000 0.000 0.274 69 N C -0.626 174.926 175.510 0.071 0.000 1.170 69 N CA -0.659 52.446 53.050 0.093 0.000 0.848 69 N CB 2.820 41.342 38.487 0.059 0.000 1.629 69 N HN 0.386 nan 8.380 nan 0.000 0.481 70 R N 0.747 121.276 120.500 0.050 0.000 2.739 70 R HA 0.600 4.940 4.340 -0.000 0.000 0.271 70 R C -0.728 175.586 176.300 0.024 0.000 1.010 70 R CA -0.580 55.541 56.100 0.035 0.000 0.897 70 R CB 1.674 31.997 30.300 0.037 0.000 1.236 70 R HN 0.469 nan 8.270 nan 0.000 0.466 71 L N -0.128 121.106 121.223 0.018 0.000 2.211 71 L HA 0.691 5.031 4.340 -0.000 0.000 0.259 71 L C 0.474 177.350 176.870 0.011 0.000 1.031 71 L CA -0.680 54.168 54.840 0.013 0.000 0.877 71 L CB 1.858 43.923 42.059 0.011 0.000 1.457 71 L HN 0.351 nan 8.230 nan 0.000 0.466 72 V N -2.706 117.213 119.914 0.008 0.000 4.655 72 V HA 0.152 4.272 4.120 -0.000 0.000 0.145 72 V C -1.278 174.819 176.094 0.005 0.000 1.292 72 V CA -0.194 62.110 62.300 0.006 0.000 1.119 72 V CB 0.244 32.070 31.823 0.006 0.000 1.286 72 V HN 0.798 nan 8.190 nan 0.000 0.626 73 D N 1.129 121.532 120.400 0.004 0.000 4.621 73 D HA -0.121 4.519 4.640 -0.000 0.000 0.241 73 D C -0.582 175.719 176.300 0.003 0.000 1.065 73 D CA 0.631 54.633 54.000 0.003 0.000 1.247 73 D CB -0.511 40.291 40.800 0.003 0.000 0.793 73 D HN 0.472 nan 8.370 nan 0.000 0.391 74 I N 3.933 124.504 120.570 0.002 0.000 2.318 74 I HA 0.192 4.362 4.170 -0.000 0.000 0.285 74 I C 1.307 177.425 176.117 0.001 0.000 1.127 74 I CA -0.584 60.717 61.300 0.002 0.000 1.243 74 I CB 0.033 38.034 38.000 0.001 0.000 1.498 74 I HN 0.208 nan 8.210 nan 0.000 0.535 75 I N 5.053 125.624 120.570 0.001 0.000 2.872 75 I HA -0.096 4.074 4.170 -0.000 0.000 0.291 75 I C 0.464 176.582 176.117 0.001 0.000 1.216 75 I CA 0.319 61.619 61.300 0.001 0.000 1.424 75 I CB 0.061 38.062 38.000 0.001 0.000 1.351 75 I HN 0.631 nan 8.210 nan 0.000 0.592 76 N N 4.362 123.062 118.700 0.001 0.000 2.522 76 N HA -0.104 4.636 4.740 -0.000 0.000 0.281 76 N C -2.174 173.336 175.510 0.000 0.000 1.267 76 N CA 0.051 53.102 53.050 0.001 0.000 0.675 76 N CB -0.674 37.813 38.487 0.001 0.000 0.890 76 N HN 0.468 nan 8.380 nan 0.000 0.542 77 P HA -0.001 nan 4.420 nan 0.000 0.237 77 P C -0.305 176.995 177.300 0.000 0.000 1.723 77 P CA -0.187 62.913 63.100 0.000 0.000 0.882 77 P CB -0.302 31.398 31.700 0.000 0.000 1.810 78 N N 3.058 121.759 118.700 0.000 0.000 2.453 78 N HA -0.092 4.648 4.740 -0.000 0.000 0.302 78 N C 1.207 176.717 175.510 0.000 0.000 1.241 78 N CA 0.349 53.399 53.050 0.000 0.000 1.129 78 N CB -0.158 38.329 38.487 0.000 0.000 1.482 78 N HN 0.152 nan 8.380 nan 0.000 0.494 79 R N 1.616 122.116 120.500 -0.000 0.000 3.266 79 R HA -0.336 4.004 4.340 -0.000 0.000 0.386 79 R C 1.644 177.943 176.300 -0.000 0.000 0.753 79 R CA 1.986 58.086 56.100 -0.000 0.000 0.299 79 R CB -1.483 28.817 30.300 -0.000 0.000 0.585 79 R HN 0.324 nan 8.270 nan 0.000 0.243 80 K N 0.449 120.849 120.400 -0.000 0.000 2.074 80 K HA -0.056 4.264 4.320 -0.000 0.000 0.209 80 K C 2.270 178.870 176.600 -0.000 0.000 1.048 80 K CA 2.237 58.524 56.287 -0.000 0.000 0.926 80 K CB -0.783 31.717 32.500 -0.000 0.000 0.713 80 K HN 0.517 nan 8.250 nan 0.000 0.444 81 T N 1.766 116.320 114.554 0.000 0.000 2.570 81 T HA -0.154 4.196 4.350 -0.000 0.000 0.266 81 T C 1.176 175.876 174.700 0.000 0.000 1.071 81 T CA 1.720 63.820 62.100 0.000 0.000 1.172 81 T CB -0.516 68.352 68.868 0.000 0.000 0.864 81 T HN 0.437 nan 8.240 nan 0.000 0.421 82 I N 0.183 120.753 120.570 -0.000 0.000 2.280 82 I HA 0.548 4.718 4.170 -0.000 0.000 0.287 82 I C 0.629 176.746 176.117 -0.000 0.000 1.121 82 I CA 0.148 61.447 61.300 -0.000 0.000 1.798 82 I CB 0.006 38.006 38.000 -0.000 0.000 1.489 82 I HN 0.094 nan 8.210 nan 0.000 0.805 83 E N 1.588 121.787 120.200 -0.000 0.000 1.631 83 E HA -0.086 4.264 4.350 -0.000 0.000 0.211 83 E C 1.365 177.964 176.600 -0.000 0.000 1.030 83 E CA 0.270 56.670 56.400 -0.001 0.000 1.203 83 E CB -0.097 29.603 29.700 -0.001 0.000 4.325 83 E HN 0.585 nan 8.360 nan 0.000 0.835 84 Q N 0.758 120.558 119.800 -0.000 0.000 2.029 84 Q HA -0.198 4.142 4.340 -0.000 0.000 0.209 84 Q C 1.855 177.855 176.000 -0.000 0.000 0.999 84 Q CA 2.339 58.142 55.803 -0.000 0.000 0.857 84 Q CB -0.148 28.590 28.738 -0.000 0.000 0.926 84 Q HN 0.330 nan 8.270 nan 0.000 0.415 85 L N -1.379 119.843 121.223 -0.000 0.000 2.004 85 L HA -0.093 4.247 4.340 -0.000 0.000 0.205 85 L C 1.614 178.483 176.870 -0.001 0.000 1.089 85 L CA 0.298 55.138 54.840 -0.000 0.000 0.756 85 L CB -0.282 41.777 42.059 -0.000 0.000 0.900 85 L HN 0.282 nan 8.230 nan 0.000 0.440 86 M N -1.541 118.058 119.600 -0.001 0.000 7.319 86 M HA -0.280 4.200 4.480 -0.000 0.000 0.246 86 M C 0.190 176.489 176.300 -0.002 0.000 0.480 86 M CA 2.225 57.524 55.300 -0.001 0.000 1.311 86 M CB -1.506 31.093 32.600 -0.001 0.000 0.421 86 M HN 0.332 nan 8.290 nan 0.000 0.335 87 T N 0.910 115.463 114.554 -0.002 0.000 3.078 87 T HA 0.721 5.071 4.350 -0.000 0.000 0.328 87 T C -0.271 174.428 174.700 -0.002 0.000 0.987 87 T CA -0.389 61.710 62.100 -0.002 0.000 1.049 87 T CB 0.579 69.446 68.868 -0.002 0.000 1.011 87 T HN 0.416 nan 8.240 nan 0.000 0.463 88 L N 2.446 123.667 121.223 -0.002 0.000 3.449 88 L HA 0.193 4.533 4.340 -0.000 0.000 0.347 88 L C 0.207 177.076 176.870 -0.002 0.000 1.333 88 L CA -0.849 53.990 54.840 -0.002 0.000 0.905 88 L CB 0.462 42.520 42.059 -0.001 0.000 1.348 88 L HN 0.640 nan 8.230 nan 0.000 0.611 89 D N 0.893 121.292 120.400 -0.002 0.000 2.667 89 D HA -0.077 4.563 4.640 -0.000 0.000 0.226 89 D C 0.581 176.879 176.300 -0.002 0.000 1.137 89 D CA 0.619 54.618 54.000 -0.003 0.000 0.855 89 D CB 1.821 42.619 40.800 -0.004 0.000 1.194 89 D HN 0.244 nan 8.370 nan 0.000 0.492 90 L N 0.024 121.246 121.223 -0.002 0.000 2.658 90 L HA 0.115 4.455 4.340 -0.000 0.000 0.222 90 L C -1.356 175.514 176.870 -0.000 0.000 1.033 90 L CA -0.666 54.174 54.840 -0.001 0.000 0.949 90 L CB -0.904 41.154 42.059 -0.001 0.000 1.698 90 L HN 0.396 nan 8.230 nan 0.000 0.498 91 P HA 0.085 nan 4.420 nan 0.000 0.270 91 P C -0.279 177.022 177.300 0.001 0.000 1.227 91 P CA 0.316 63.417 63.100 0.002 0.000 0.788 91 P CB 1.536 33.238 31.700 0.003 0.000 0.926 92 T N -0.117 114.440 114.554 0.005 0.000 3.571 92 T HA 0.188 4.538 4.350 -0.000 0.000 0.217 92 T C 1.349 176.049 174.700 0.000 0.000 0.925 92 T CA 0.748 62.851 62.100 0.004 0.000 1.376 92 T CB -0.950 67.924 68.868 0.011 0.000 1.375 92 T HN 0.582 nan 8.240 nan 0.000 0.404 93 G N 2.301 111.109 108.800 0.013 0.000 3.325 93 G HA2 0.399 4.359 3.960 -0.000 0.000 0.242 93 G HA3 0.399 4.359 3.960 -0.000 0.000 0.242 93 G C -0.360 174.521 174.900 -0.033 0.000 1.120 93 G CA 0.029 45.131 45.100 0.003 0.000 1.778 93 G HN 0.330 nan 8.290 nan 0.000 0.610 94 V N -0.034 119.859 119.914 -0.035 0.000 2.540 94 V HA 0.456 4.576 4.120 -0.000 0.000 0.302 94 V C -0.390 175.671 176.094 -0.055 0.000 1.035 94 V CA -1.063 61.212 62.300 -0.042 0.000 0.873 94 V CB 2.226 34.044 31.823 -0.009 0.000 0.992 94 V HN 0.405 nan 8.190 nan 0.000 0.428 95 E N 4.695 124.852 120.200 -0.071 0.000 2.222 95 E HA 0.687 5.037 4.350 -0.000 0.000 0.267 95 E C -1.810 174.765 176.600 -0.042 0.000 0.884 95 E CA -0.538 55.824 56.400 -0.063 0.000 0.764 95 E CB 2.111 31.756 29.700 -0.091 0.000 1.169 95 E HN 0.658 nan 8.360 nan 0.000 0.413 96 I N 2.932 123.485 120.570 -0.029 0.000 2.656 96 I HA 0.298 4.468 4.170 -0.000 0.000 0.292 96 I C -0.210 175.898 176.117 -0.015 0.000 1.144 96 I CA -0.641 60.649 61.300 -0.018 0.000 1.038 96 I CB 2.300 40.294 38.000 -0.010 0.000 1.244 96 I HN 0.488 nan 8.210 nan 0.000 0.420 97 E N 5.050 125.243 120.200 -0.012 0.000 2.281 97 E HA 0.776 5.126 4.350 -0.000 0.000 0.257 97 E C -1.518 175.079 176.600 -0.006 0.000 0.971 97 E CA -0.910 55.484 56.400 -0.010 0.000 0.839 97 E CB 2.918 32.612 29.700 -0.010 0.000 1.238 97 E HN 0.379 nan 8.360 nan 0.000 0.412 98 I N -1.420 119.147 120.570 -0.005 0.000 2.753 98 I HA 0.292 4.462 4.170 -0.000 0.000 0.291 98 I C -0.499 175.617 176.117 -0.003 0.000 1.425 98 I CA -0.512 60.786 61.300 -0.003 0.000 1.039 98 I CB 1.580 39.578 38.000 -0.003 0.000 1.349 98 I HN 0.437 nan 8.210 nan 0.000 0.430 99 K N 3.547 123.946 120.400 -0.002 0.000 2.564 99 K HA 0.527 4.847 4.320 -0.000 0.000 0.201 99 K C 0.370 176.969 176.600 -0.001 0.000 1.086 99 K CA 0.684 56.970 56.287 -0.002 0.000 1.062 99 K CB 0.461 32.960 32.500 -0.001 0.000 0.849 99 K HN 1.266 nan 8.250 nan 0.000 0.529 100 T N -0.242 114.311 114.554 -0.001 0.000 3.032 100 T HA 0.031 4.381 4.350 -0.000 0.000 0.453 100 T C -0.038 174.662 174.700 -0.000 0.000 0.774 100 T CA 1.147 63.247 62.100 -0.001 0.000 2.352 100 T CB -2.372 66.495 68.868 -0.001 0.000 1.663 100 T HN 0.623 nan 8.240 nan 0.000 0.599 101 V N 0.000 119.914 119.914 0.000 0.000 2.409 101 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 101 V CA 0.000 nan 62.300 nan 0.000 1.235 101 V CB 0.000 nan 31.823 nan 0.000 1.184 101 V HN 0.000 nan 8.190 nan 0.000 0.556