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 1mgq_1_D DATA FIRST_RESID 9 DATA SEQUENCE VNVQRPLDAL GNSLNSPVII KLKGDREFRG VLKSFDLHMN LVLNDAEELE DATA SEQUENCE DGEVTRRLGT VLIRGDNIVY ISP 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 9 V HA 0.000 nan 4.120 nan 0.000 0.000 9 V C 0.000 176.095 176.094 0.002 0.000 0.000 9 V CA 0.000 62.301 62.300 0.001 0.000 0.000 9 V CB 0.000 31.820 31.823 -0.006 0.000 0.000 10 N N 2.747 121.450 118.700 0.005 0.000 2.525 10 N HA 0.278 5.016 4.740 -0.003 0.000 0.271 10 N C 1.159 176.671 175.510 0.002 0.000 1.194 10 N CA 0.244 53.296 53.050 0.004 0.000 0.964 10 N CB 1.949 40.440 38.487 0.007 0.000 1.126 10 N HN 0.768 nan 8.380 nan 0.000 0.452 11 V N 0.392 120.307 119.914 0.001 0.000 3.186 11 V HA -0.117 4.001 4.120 -0.003 0.000 0.270 11 V C 0.786 176.880 176.094 0.001 0.000 1.149 11 V CA 1.482 63.782 62.300 -0.000 0.000 1.160 11 V CB -1.010 30.813 31.823 -0.001 0.000 0.758 11 V HN 0.756 nan 8.190 nan 0.000 0.516 12 Q N 0.218 120.020 119.800 0.003 0.000 2.189 12 Q HA 0.389 4.727 4.340 -0.003 0.000 0.223 12 Q C 0.083 176.087 176.000 0.006 0.000 0.828 12 Q CA -0.102 55.704 55.803 0.004 0.000 0.967 12 Q CB 0.734 29.475 28.738 0.004 0.000 1.139 12 Q HN 0.641 nan 8.270 nan 0.000 0.497 13 R N 0.594 121.098 120.500 0.006 0.000 2.547 13 R HA 0.226 4.564 4.340 -0.003 0.000 0.280 13 R C -2.378 173.925 176.300 0.006 0.000 1.630 13 R CA -1.525 54.581 56.100 0.010 0.000 1.470 13 R CB 0.979 31.289 30.300 0.017 0.000 1.178 13 R HN -0.070 nan 8.270 nan 0.000 0.591 14 P HA -0.155 nan 4.420 nan 0.000 0.217 14 P C 0.955 178.241 177.300 -0.022 0.000 1.148 14 P CA 0.914 64.008 63.100 -0.010 0.000 0.828 14 P CB 0.329 32.025 31.700 -0.006 0.000 0.783 15 L N -0.723 120.495 121.223 -0.008 0.000 2.456 15 L HA -0.112 4.226 4.340 -0.003 0.000 0.224 15 L C 1.541 178.400 176.870 -0.019 0.000 1.148 15 L CA 1.573 56.400 54.840 -0.022 0.000 0.825 15 L CB -1.210 40.885 42.059 0.059 0.000 0.937 15 L HN -0.083 nan 8.230 nan 0.000 0.450 16 D N -0.487 119.919 120.400 0.010 0.000 2.310 16 D HA -0.098 4.540 4.640 -0.003 0.000 0.212 16 D C 2.228 178.515 176.300 -0.022 0.000 0.965 16 D CA 1.087 55.101 54.000 0.023 0.000 0.879 16 D CB 0.108 40.923 40.800 0.026 0.000 0.921 16 D HN 0.331 nan 8.370 nan 0.000 0.510 17 A N 0.345 123.130 122.820 -0.057 0.000 1.972 17 A HA -0.108 4.210 4.320 -0.003 0.000 0.219 17 A C 2.279 179.776 177.584 -0.145 0.000 1.169 17 A CA 0.736 52.727 52.037 -0.077 0.000 0.635 17 A CB -0.518 18.441 19.000 -0.069 0.000 0.810 17 A HN 0.220 nan 8.150 nan 0.000 0.446 18 L N -0.977 120.073 121.223 -0.289 0.000 2.044 18 L HA -0.084 4.254 4.340 -0.003 0.000 0.205 18 L C 2.885 179.529 176.870 -0.377 0.000 1.075 18 L CA 1.070 55.567 54.840 -0.572 0.000 0.747 18 L CB -0.985 40.252 42.059 -1.371 0.000 0.903 18 L HN 0.483 nan 8.230 nan 0.000 0.435 19 G N 0.203 108.940 108.800 -0.105 0.000 2.469 19 G HA2 -0.305 3.653 3.960 -0.003 0.000 0.219 19 G HA3 -0.305 3.653 3.960 -0.003 0.000 0.219 19 G C 1.314 176.269 174.900 0.092 0.000 1.150 19 G CA 0.911 46.139 45.100 0.214 0.000 0.763 19 G HN 0.330 nan 8.290 nan 0.000 0.561 20 N N 0.599 119.313 118.700 0.024 0.000 2.364 20 N HA -0.033 4.705 4.740 -0.003 0.000 0.183 20 N C 1.894 177.409 175.510 0.009 0.000 1.022 20 N CA 0.942 54.001 53.050 0.015 0.000 0.883 20 N CB -0.039 38.446 38.487 -0.003 0.000 0.965 20 N HN 0.216 nan 8.380 nan 0.000 0.438 21 S N -0.103 115.591 115.700 -0.010 0.000 2.557 21 S HA 0.264 4.732 4.470 -0.003 0.000 0.223 21 S C 0.575 175.189 174.600 0.023 0.000 0.969 21 S CA -0.385 57.810 58.200 -0.007 0.000 0.927 21 S CB 0.498 63.674 63.200 -0.040 0.000 0.806 21 S HN 0.198 nan 8.310 nan 0.000 0.489 22 L N 2.493 123.756 121.223 0.065 0.000 2.525 22 L HA 0.068 4.406 4.340 -0.003 0.000 0.278 22 L C 0.588 177.495 176.870 0.061 0.000 1.218 22 L CA 0.448 55.348 54.840 0.099 0.000 0.878 22 L CB -0.060 42.083 42.059 0.140 0.000 1.127 22 L HN 0.418 nan 8.230 nan 0.000 0.492 23 N N 0.199 118.933 118.700 0.055 0.000 2.850 23 N HA -0.176 4.562 4.740 -0.003 0.000 0.249 23 N C -0.816 174.713 175.510 0.031 0.000 1.060 23 N CA 0.581 53.654 53.050 0.039 0.000 0.825 23 N CB -0.579 37.928 38.487 0.034 0.000 1.132 23 N HN 0.538 nan 8.380 nan 0.000 0.564 24 S N -0.309 115.409 115.700 0.030 0.000 2.599 24 S HA 0.594 5.062 4.470 -0.003 0.000 0.287 24 S C -2.638 171.977 174.600 0.024 0.000 1.105 24 S CA -1.059 57.154 58.200 0.023 0.000 0.899 24 S CB 2.374 65.585 63.200 0.018 0.000 1.100 24 S HN -0.129 nan 8.310 nan 0.000 0.482 25 P HA 0.261 nan 4.420 nan 0.000 0.268 25 P C -0.869 176.447 177.300 0.028 0.000 1.204 25 P CA -0.278 62.839 63.100 0.028 0.000 0.768 25 P CB 0.395 32.111 31.700 0.027 0.000 0.842 26 V N 0.990 120.926 119.914 0.035 0.000 3.130 26 V HA 0.619 4.737 4.120 -0.003 0.000 0.310 26 V C -0.714 175.415 176.094 0.058 0.000 1.158 26 V CA -1.090 61.233 62.300 0.038 0.000 1.029 26 V CB 2.219 34.056 31.823 0.023 0.000 1.057 26 V HN 0.245 nan 8.190 nan 0.000 0.436 27 I N 3.169 123.784 120.570 0.075 0.000 2.378 27 I HA 0.492 4.660 4.170 -0.003 0.000 0.291 27 I C -0.956 175.211 176.117 0.084 0.000 0.992 27 I CA -0.598 60.757 61.300 0.092 0.000 1.154 27 I CB 1.794 39.868 38.000 0.123 0.000 1.315 27 I HN 0.425 nan 8.210 nan 0.000 0.448 28 I N 5.732 126.337 120.570 0.058 0.000 2.355 28 I HA 0.325 4.493 4.170 -0.003 0.000 0.288 28 I C -0.072 175.986 176.117 -0.099 0.000 0.999 28 I CA -0.907 60.393 61.300 -0.001 0.000 1.163 28 I CB 1.221 39.245 38.000 0.039 0.000 1.316 28 I HN 0.455 nan 8.210 nan 0.000 0.454 29 K N 7.091 127.269 120.400 -0.370 0.000 2.234 29 K HA 0.605 4.923 4.320 -0.003 0.000 0.277 29 K C -0.903 175.533 176.600 -0.274 0.000 1.038 29 K CA -0.213 55.781 56.287 -0.488 0.000 0.888 29 K CB 0.755 32.510 32.500 -1.241 0.000 1.091 29 K HN 0.525 nan 8.250 nan 0.000 0.467 30 L N 3.378 124.528 121.223 -0.121 0.000 2.387 30 L HA 0.463 4.801 4.340 -0.003 0.000 0.266 30 L C 0.396 177.236 176.870 -0.050 0.000 1.059 30 L CA -1.205 53.605 54.840 -0.049 0.000 0.801 30 L CB 1.140 43.217 42.059 0.030 0.000 1.223 30 L HN 0.548 nan 8.230 nan 0.000 0.456 31 K N 0.361 120.748 120.400 -0.023 0.000 2.355 31 K HA 0.269 4.587 4.320 -0.003 0.000 0.270 31 K C 0.817 177.412 176.600 -0.008 0.000 1.003 31 K CA 0.557 56.837 56.287 -0.013 0.000 0.957 31 K CB 0.223 32.722 32.500 -0.002 0.000 0.939 31 K HN 0.886 nan 8.250 nan 0.000 0.482 32 G N 1.830 110.626 108.800 -0.007 0.000 2.143 32 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.249 32 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.249 32 G C -0.219 174.673 174.900 -0.013 0.000 0.981 32 G CA 0.148 45.244 45.100 -0.006 0.000 0.665 32 G HN 0.826 nan 8.290 nan 0.000 0.528 33 D N -1.719 118.668 120.400 -0.022 0.000 3.017 33 D HA -0.147 4.491 4.640 -0.003 0.000 0.220 33 D C 0.669 176.943 176.300 -0.043 0.000 1.141 33 D CA 1.714 55.696 54.000 -0.030 0.000 0.848 33 D CB -0.790 39.999 40.800 -0.019 0.000 1.102 33 D HN 0.930 nan 8.370 nan 0.000 0.427 34 R N 0.554 121.030 120.500 -0.041 0.000 2.457 34 R HA 0.497 4.835 4.340 -0.003 0.000 0.284 34 R C -0.050 176.210 176.300 -0.067 0.000 1.024 34 R CA -0.255 55.812 56.100 -0.056 0.000 1.025 34 R CB 1.151 31.448 30.300 -0.003 0.000 1.063 34 R HN 0.107 nan 8.270 nan 0.000 0.493 35 E N 2.613 122.734 120.200 -0.132 0.000 2.331 35 E HA 0.318 4.666 4.350 -0.003 0.000 0.275 35 E C -1.723 174.767 176.600 -0.183 0.000 0.895 35 E CA -0.584 55.755 56.400 -0.102 0.000 0.753 35 E CB 1.198 30.841 29.700 -0.096 0.000 1.216 35 E HN 0.349 nan 8.360 nan 0.000 0.434 36 F N 1.807 121.727 119.950 -0.051 0.000 2.563 36 F HA 0.581 5.107 4.527 -0.002 0.000 0.316 36 F C -0.002 175.787 175.800 -0.018 0.000 1.076 36 F CA -0.678 57.305 58.000 -0.028 0.000 0.921 36 F CB 2.042 41.027 39.000 -0.025 0.000 1.209 36 F HN 0.261 nan 8.300 nan 0.000 0.462 37 R N 1.461 122.065 120.500 0.174 0.000 2.628 37 R HA 0.842 5.180 4.340 -0.003 0.000 0.288 37 R C -0.561 175.813 176.300 0.123 0.000 0.980 37 R CA -1.134 55.034 56.100 0.113 0.000 0.891 37 R CB 2.204 32.538 30.300 0.058 0.000 1.188 37 R HN 0.885 nan 8.270 nan 0.000 0.450 38 G N 0.488 109.343 108.800 0.091 0.000 2.342 38 G HA2 0.269 4.227 3.960 -0.003 0.000 0.297 38 G HA3 0.269 4.227 3.960 -0.003 0.000 0.297 38 G C -1.726 173.205 174.900 0.052 0.000 1.313 38 G CA -0.689 44.456 45.100 0.075 0.000 0.830 38 G HN 0.280 nan 8.290 nan 0.000 0.506 39 V N 0.854 120.794 119.914 0.043 0.000 2.407 39 V HA 0.463 4.581 4.120 -0.003 0.000 0.278 39 V C 0.291 176.407 176.094 0.036 0.000 1.037 39 V CA -0.581 61.740 62.300 0.036 0.000 0.900 39 V CB 1.180 33.022 31.823 0.032 0.000 0.983 39 V HN 0.720 nan 8.190 nan 0.000 0.459 40 L N 6.807 128.052 121.223 0.038 0.000 2.418 40 L HA 0.326 4.664 4.340 -0.003 0.000 0.274 40 L C 0.969 177.881 176.870 0.070 0.000 1.135 40 L CA 0.827 55.697 54.840 0.050 0.000 0.870 40 L CB 0.354 42.438 42.059 0.040 0.000 1.154 40 L HN 0.503 nan 8.230 nan 0.000 0.462 41 K N 2.210 122.655 120.400 0.074 0.000 2.435 41 K HA 0.328 4.646 4.320 -0.003 0.000 0.199 41 K C 0.003 176.651 176.600 0.080 0.000 1.153 41 K CA 0.264 56.590 56.287 0.065 0.000 0.974 41 K CB 0.565 33.087 32.500 0.036 0.000 0.997 41 K HN 0.590 nan 8.250 nan 0.000 0.547 42 S N -0.135 115.638 115.700 0.121 0.000 2.565 42 S HA 0.645 5.113 4.470 -0.003 0.000 0.274 42 S C -1.910 172.814 174.600 0.207 0.000 1.144 42 S CA -0.863 57.387 58.200 0.084 0.000 0.849 42 S CB 0.660 63.867 63.200 0.011 0.000 1.103 42 S HN 0.137 nan 8.310 nan 0.000 0.455 43 F N 1.039 120.985 119.950 -0.007 0.000 2.693 43 F HA 0.798 5.323 4.527 -0.003 0.000 0.309 43 F C -1.006 174.789 175.800 -0.008 0.000 1.129 43 F CA -0.919 57.078 58.000 -0.005 0.000 0.948 43 F CB 0.548 39.544 39.000 -0.005 0.000 1.315 43 F HN 0.577 nan 8.300 nan 0.000 0.447 44 D N 1.656 122.109 120.400 0.088 0.000 2.650 44 D HA 0.322 4.960 4.640 -0.003 0.000 0.255 44 D C 1.015 177.360 176.300 0.075 0.000 1.135 44 D CA -0.548 53.440 54.000 -0.020 0.000 1.099 44 D CB 0.626 41.427 40.800 0.000 0.000 1.273 44 D HN 0.894 nan 8.370 nan 0.000 0.628 45 L N -2.010 119.147 121.223 -0.110 0.000 2.465 45 L HA 0.074 4.412 4.340 -0.003 0.000 0.224 45 L C 0.860 177.630 176.870 -0.166 0.000 1.145 45 L CA 0.930 55.688 54.840 -0.136 0.000 0.834 45 L CB -0.643 41.284 42.059 -0.220 0.000 0.944 45 L HN 0.306 nan 8.230 nan 0.000 0.451 46 H N 0.782 119.892 119.070 0.067 0.000 2.539 46 H HA 0.221 4.776 4.556 -0.002 0.000 0.267 46 H C 1.090 176.452 175.328 0.055 0.000 0.982 46 H CA 0.613 56.690 56.048 0.048 0.000 1.146 46 H CB 0.291 30.071 29.762 0.030 0.000 1.382 46 H HN 0.425 nan 8.280 nan 0.000 0.577 47 M N -0.250 119.450 119.600 0.168 0.000 2.943 47 M HA -0.205 4.273 4.480 -0.003 0.000 0.198 47 M C -0.551 175.821 176.300 0.121 0.000 0.606 47 M CA 0.218 55.597 55.300 0.133 0.000 0.744 47 M CB -1.368 31.275 32.600 0.071 0.000 2.671 47 M HN 0.184 nan 8.290 nan 0.000 0.342 48 N N 2.442 121.229 118.700 0.146 0.000 2.454 48 N HA 0.523 5.261 4.740 -0.003 0.000 0.254 48 N C -0.317 175.258 175.510 0.107 0.000 1.228 48 N CA 0.452 53.558 53.050 0.093 0.000 0.900 48 N CB 0.649 39.187 38.487 0.086 0.000 1.089 48 N HN 0.433 nan 8.380 nan 0.000 0.449 49 L N -1.862 119.396 121.223 0.059 0.000 2.540 49 L HA 0.694 5.031 4.340 -0.003 0.000 0.256 49 L C -1.004 175.874 176.870 0.014 0.000 1.001 49 L CA -1.085 53.801 54.840 0.077 0.000 0.843 49 L CB 1.324 43.434 42.059 0.085 0.000 1.436 49 L HN 0.086 nan 8.230 nan 0.000 0.410 50 V N 2.289 122.220 119.914 0.029 0.000 2.495 50 V HA 0.609 4.727 4.120 -0.003 0.000 0.298 50 V C -0.190 175.905 176.094 0.002 0.000 1.031 50 V CA -0.374 61.923 62.300 -0.005 0.000 0.871 50 V CB 1.617 33.443 31.823 0.004 0.000 0.988 50 V HN 0.673 nan 8.190 nan 0.000 0.432 51 L N 4.075 125.282 121.223 -0.027 0.000 2.334 51 L HA 0.653 4.991 4.340 -0.003 0.000 0.273 51 L C -0.394 176.479 176.870 0.005 0.000 1.013 51 L CA -0.712 54.125 54.840 -0.005 0.000 0.816 51 L CB 1.967 44.019 42.059 -0.011 0.000 1.278 51 L HN 0.523 nan 8.230 nan 0.000 0.431 52 N N 0.611 119.324 118.700 0.021 0.000 2.443 52 N HA 0.241 4.979 4.740 -0.003 0.000 0.293 52 N C -0.762 174.770 175.510 0.036 0.000 1.159 52 N CA -0.439 52.625 53.050 0.025 0.000 0.904 52 N CB 1.117 39.617 38.487 0.022 0.000 1.214 52 N HN 0.501 nan 8.380 nan 0.000 0.513 53 D N -0.874 119.548 120.400 0.038 0.000 2.697 53 D HA -0.179 4.459 4.640 -0.003 0.000 0.235 53 D C -0.571 175.766 176.300 0.062 0.000 1.167 53 D CA 0.585 54.610 54.000 0.043 0.000 0.656 53 D CB -0.953 39.867 40.800 0.034 0.000 1.025 53 D HN 0.576 nan 8.370 nan 0.000 0.419 54 A N 0.574 123.446 122.820 0.087 0.000 2.322 54 A HA 0.505 4.823 4.320 -0.003 0.000 0.269 54 A C 0.466 178.139 177.584 0.149 0.000 1.094 54 A CA -0.183 51.945 52.037 0.152 0.000 0.807 54 A CB 1.046 20.171 19.000 0.208 0.000 1.047 54 A HN 0.171 nan 8.150 nan 0.000 0.487 55 E N 0.500 120.784 120.200 0.140 0.000 2.234 55 E HA 0.309 4.657 4.350 -0.003 0.000 0.266 55 E C -1.126 175.371 176.600 -0.172 0.000 0.877 55 E CA -0.447 55.962 56.400 0.015 0.000 0.758 55 E CB 2.186 31.881 29.700 -0.008 0.000 1.170 55 E HN 0.743 nan 8.360 nan 0.000 0.415 56 E N 4.457 124.440 120.200 -0.363 0.000 2.174 56 E HA 0.361 4.709 4.350 -0.003 0.000 0.282 56 E C -1.049 175.306 176.600 -0.409 0.000 0.992 56 E CA -0.366 55.550 56.400 -0.807 0.000 0.803 56 E CB 0.705 29.954 29.700 -0.752 0.000 1.090 56 E HN 0.378 nan 8.360 nan 0.000 0.396 57 L N 2.839 123.841 121.223 -0.369 0.000 2.301 57 L HA 0.633 4.971 4.340 -0.003 0.000 0.264 57 L C -0.348 176.429 176.870 -0.154 0.000 1.016 57 L CA -0.987 53.735 54.840 -0.196 0.000 0.821 57 L CB 2.029 44.008 42.059 -0.133 0.000 1.346 57 L HN 0.555 nan 8.230 nan 0.000 0.429 58 E N 0.072 120.212 120.200 -0.100 0.000 2.304 58 E HA 0.184 4.531 4.350 -0.003 0.000 0.277 58 E C -1.517 175.054 176.600 -0.048 0.000 0.898 58 E CA -0.688 55.669 56.400 -0.070 0.000 0.764 58 E CB 1.889 31.551 29.700 -0.063 0.000 1.216 58 E HN 0.581 nan 8.360 nan 0.000 0.419 59 D N 1.637 122.016 120.400 -0.035 0.000 2.751 59 D HA -0.190 4.448 4.640 -0.003 0.000 0.233 59 D C 0.658 176.945 176.300 -0.022 0.000 1.149 59 D CA 1.949 55.935 54.000 -0.023 0.000 0.682 59 D CB -1.200 39.589 40.800 -0.020 0.000 1.068 59 D HN 0.968 nan 8.370 nan 0.000 0.429 60 G N -0.260 108.525 108.800 -0.025 0.000 2.221 60 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.265 60 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.265 60 G C -0.043 174.840 174.900 -0.028 0.000 1.041 60 G CA 0.556 45.643 45.100 -0.022 0.000 0.807 60 G HN 0.519 nan 8.290 nan 0.000 0.502 61 E N -0.416 119.760 120.200 -0.041 0.000 2.241 61 E HA 0.531 4.879 4.350 -0.003 0.000 0.263 61 E C 0.349 176.913 176.600 -0.061 0.000 0.882 61 E CA -0.722 55.652 56.400 -0.042 0.000 0.769 61 E CB 1.719 31.398 29.700 -0.035 0.000 1.185 61 E HN 0.369 nan 8.360 nan 0.000 0.415 62 V N 4.686 124.567 119.914 -0.056 0.000 2.475 62 V HA 0.018 4.136 4.120 -0.003 0.000 0.292 62 V C 1.263 177.317 176.094 -0.066 0.000 1.003 62 V CA 1.521 63.780 62.300 -0.068 0.000 1.120 62 V CB 0.313 32.109 31.823 -0.045 0.000 0.937 62 V HN 0.955 nan 8.190 nan 0.000 0.476 63 T N 2.086 116.585 114.554 -0.092 0.000 3.001 63 T HA 0.305 4.653 4.350 -0.003 0.000 0.251 63 T C 0.545 175.208 174.700 -0.062 0.000 1.040 63 T CA -0.189 61.867 62.100 -0.073 0.000 0.985 63 T CB 0.448 69.266 68.868 -0.083 0.000 1.011 63 T HN 0.540 nan 8.240 nan 0.000 0.509 64 R N 0.206 120.663 120.500 -0.073 0.000 2.604 64 R HA 0.478 4.816 4.340 -0.003 0.000 0.261 64 R C -1.849 174.440 176.300 -0.018 0.000 1.080 64 R CA -0.645 55.434 56.100 -0.035 0.000 0.917 64 R CB 1.683 31.970 30.300 -0.022 0.000 1.252 64 R HN 0.110 nan 8.270 nan 0.000 0.456 65 R N 3.784 124.292 120.500 0.013 0.000 2.439 65 R HA 0.507 4.845 4.340 -0.003 0.000 0.310 65 R C -0.922 175.412 176.300 0.057 0.000 0.955 65 R CA -0.685 55.434 56.100 0.033 0.000 0.853 65 R CB 1.600 31.912 30.300 0.020 0.000 1.171 65 R HN 0.327 nan 8.270 nan 0.000 0.449 66 L N 1.533 122.810 121.223 0.089 0.000 2.349 66 L HA 0.367 4.705 4.340 -0.003 0.000 0.278 66 L C 1.372 178.282 176.870 0.067 0.000 0.996 66 L CA -0.558 54.335 54.840 0.088 0.000 0.825 66 L CB 2.113 44.254 42.059 0.138 0.000 1.243 66 L HN 0.890 nan 8.230 nan 0.000 0.412 67 G N 1.291 110.117 108.800 0.044 0.000 2.432 67 G HA2 -0.117 3.841 3.960 -0.003 0.000 0.219 67 G HA3 -0.117 3.841 3.960 -0.003 0.000 0.219 67 G C 0.627 175.544 174.900 0.028 0.000 1.135 67 G CA 1.141 46.261 45.100 0.033 0.000 0.767 67 G HN 0.511 nan 8.290 nan 0.000 0.550 68 T N -2.295 112.273 114.554 0.023 0.000 3.012 68 T HA 0.486 4.834 4.350 -0.003 0.000 0.330 68 T C -1.907 172.788 174.700 -0.008 0.000 1.321 68 T CA -0.408 61.697 62.100 0.008 0.000 1.067 68 T CB 1.956 70.826 68.868 0.003 0.000 1.235 68 T HN 0.453 nan 8.240 nan 0.000 0.479 69 V N 5.215 125.103 119.914 -0.043 0.000 2.851 69 V HA 0.810 4.928 4.120 -0.003 0.000 0.307 69 V C -1.644 174.377 176.094 -0.122 0.000 1.129 69 V CA -0.917 61.322 62.300 -0.100 0.000 0.932 69 V CB 1.890 33.596 31.823 -0.194 0.000 1.024 69 V HN 1.003 nan 8.190 nan 0.000 0.426 70 L N 7.623 128.779 121.223 -0.111 0.000 2.265 70 L HA 0.674 5.012 4.340 -0.003 0.000 0.289 70 L C -0.674 176.115 176.870 -0.136 0.000 1.033 70 L CA 0.210 54.993 54.840 -0.094 0.000 0.814 70 L CB 1.043 43.071 42.059 -0.053 0.000 1.203 70 L HN 0.606 nan 8.230 nan 0.000 0.423 71 I N 5.285 125.766 120.570 -0.148 0.000 2.354 71 I HA 0.415 4.583 4.170 -0.003 0.000 0.292 71 I C 0.316 176.388 176.117 -0.074 0.000 0.989 71 I CA -0.676 60.528 61.300 -0.160 0.000 1.188 71 I CB 1.133 38.999 38.000 -0.223 0.000 1.342 71 I HN 0.509 nan 8.210 nan 0.000 0.457 72 R N 3.792 124.258 120.500 -0.056 0.000 2.347 72 R HA 0.139 4.477 4.340 -0.003 0.000 0.304 72 R C 1.343 177.637 176.300 -0.010 0.000 1.072 72 R CA 0.049 56.134 56.100 -0.025 0.000 0.980 72 R CB 0.977 31.261 30.300 -0.027 0.000 0.986 72 R HN 0.933 nan 8.270 nan 0.000 0.448 73 G N 2.318 111.130 108.800 0.020 0.000 2.475 73 G HA2 -0.341 3.617 3.960 -0.003 0.000 0.220 73 G HA3 -0.341 3.617 3.960 -0.003 0.000 0.220 73 G C 0.998 175.913 174.900 0.026 0.000 1.125 73 G CA 0.977 46.099 45.100 0.037 0.000 0.755 73 G HN 0.690 nan 8.290 nan 0.000 0.565 74 D N 0.415 120.825 120.400 0.015 0.000 2.265 74 D HA -0.072 4.566 4.640 -0.003 0.000 0.208 74 D C 1.926 178.230 176.300 0.007 0.000 0.977 74 D CA 0.797 54.803 54.000 0.010 0.000 0.871 74 D CB -0.099 40.699 40.800 -0.004 0.000 0.925 74 D HN 0.256 nan 8.370 nan 0.000 0.485 75 N N -0.259 118.442 118.700 0.001 0.000 2.336 75 N HA 0.071 4.809 4.740 -0.003 0.000 0.189 75 N C -0.039 175.469 175.510 -0.005 0.000 1.113 75 N CA 0.031 53.081 53.050 0.000 0.000 0.858 75 N CB 0.894 39.382 38.487 0.001 0.000 0.970 75 N HN 0.319 nan 8.380 nan 0.000 0.471 76 I N 0.841 121.409 120.570 -0.005 0.000 2.474 76 I HA 0.037 4.205 4.170 -0.003 0.000 0.287 76 I C 1.409 177.519 176.117 -0.011 0.000 1.048 76 I CA -0.280 61.010 61.300 -0.017 0.000 1.383 76 I CB 1.728 39.723 38.000 -0.008 0.000 1.412 76 I HN -0.236 nan 8.210 nan 0.000 0.531 77 V N 6.163 126.050 119.914 -0.044 0.000 2.521 77 V HA -0.008 4.110 4.120 -0.003 0.000 0.239 77 V C -0.233 175.917 176.094 0.094 0.000 1.053 77 V CA 0.861 63.161 62.300 0.000 0.000 1.073 77 V CB -0.105 31.693 31.823 -0.042 0.000 0.746 77 V HN 0.776 nan 8.190 nan 0.000 0.476 78 Y N -2.052 118.254 120.300 0.011 0.000 2.638 78 Y HA 0.780 5.329 4.550 -0.003 0.000 0.335 78 Y C -1.287 174.613 175.900 -0.000 0.000 1.155 78 Y CA -2.351 55.749 58.100 0.001 0.000 1.046 78 Y CB 1.090 39.550 38.460 -0.000 0.000 1.303 78 Y HN -0.039 nan 8.280 nan 0.000 0.460 79 I N 2.452 123.189 120.570 0.277 0.000 2.466 79 I HA 0.495 4.663 4.170 -0.003 0.000 0.289 79 I C -0.744 175.485 176.117 0.187 0.000 1.026 79 I CA -0.782 60.616 61.300 0.163 0.000 1.078 79 I CB 2.207 40.228 38.000 0.035 0.000 1.249 79 I HN 0.713 nan 8.210 nan 0.000 0.429 80 S N 8.400 124.211 115.700 0.184 0.000 2.733 80 S HA 0.550 5.018 4.470 -0.003 0.000 0.307 80 S C -2.428 172.206 174.600 0.057 0.000 1.127 80 S CA -1.385 56.880 58.200 0.108 0.000 1.097 80 S CB 0.976 64.257 63.200 0.135 0.000 1.003 80 S HN 0.333 nan 8.310 nan 0.000 0.477 81 P HA 0.000 nan 4.420 nan 0.000 0.216 81 P CA 0.000 63.105 63.100 0.009 0.000 0.800 81 P CB 0.000 31.695 31.700 -0.009 0.000 0.726