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 1b34_1_A DATA FIRST_RESID 2 DATA SEQUENCE KLVRFLMKLS HETVTIELKN GTQVHGTITG VDVSMNTHLK AVKMTLKNRE DATA SEQUENCE PVQLETLSIR GNNIRYFILP DSLPLDTLLV 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.628 176.600 0.047 0.000 0.988 2 K CA 0.000 56.304 56.287 0.028 0.000 0.838 2 K CB 0.000 32.508 32.500 0.013 0.000 1.064 3 L N 3.075 124.311 121.223 0.023 0.000 2.179 3 L HA -0.048 4.292 4.340 0.000 0.000 0.208 3 L C 2.547 179.450 176.870 0.055 0.000 1.096 3 L CA 1.077 55.928 54.840 0.018 0.000 0.779 3 L CB -0.501 41.532 42.059 -0.042 0.000 0.922 3 L HN 0.117 nan 8.230 nan 0.000 0.443 4 V N -1.638 118.296 119.914 0.034 0.000 2.324 4 V HA -0.302 3.818 4.120 0.000 0.000 0.250 4 V C 2.480 178.591 176.094 0.028 0.000 1.060 4 V CA 1.596 63.911 62.300 0.024 0.000 1.042 4 V CB -1.016 30.817 31.823 0.017 0.000 0.650 4 V HN 0.425 nan 8.190 nan 0.000 0.450 5 R N -0.455 120.070 120.500 0.042 0.000 2.081 5 R HA -0.080 4.260 4.340 0.000 0.000 0.235 5 R C 2.227 178.546 176.300 0.032 0.000 1.131 5 R CA 1.857 57.974 56.100 0.028 0.000 0.960 5 R CB -0.743 29.576 30.300 0.031 0.000 0.856 5 R HN 0.544 nan 8.270 nan 0.000 0.436 6 F N 2.031 121.944 119.950 -0.062 0.000 2.063 6 F HA -0.292 4.235 4.527 -0.000 0.000 0.298 6 F C 2.047 177.778 175.800 -0.115 0.000 1.105 6 F CA 1.692 59.648 58.000 -0.075 0.000 1.215 6 F CB -0.328 38.628 39.000 -0.073 0.000 0.972 6 F HN -0.088 nan 8.300 nan 0.000 0.483 7 L N -0.357 120.907 121.223 0.068 0.000 2.012 7 L HA -0.312 4.028 4.340 0.000 0.000 0.210 7 L C 2.524 179.292 176.870 -0.169 0.000 1.073 7 L CA 1.847 56.600 54.840 -0.145 0.000 0.748 7 L CB -0.673 41.253 42.059 -0.223 0.000 0.891 7 L HN 0.264 nan 8.230 nan 0.000 0.431 8 M N -0.548 118.989 119.600 -0.105 0.000 2.446 8 M HA -0.169 4.311 4.480 0.000 0.000 0.263 8 M C 1.433 177.670 176.300 -0.104 0.000 1.066 8 M CA 1.425 56.674 55.300 -0.085 0.000 1.087 8 M CB -0.267 32.307 32.600 -0.045 0.000 1.406 8 M HN 0.175 nan 8.290 nan 0.000 0.459 9 K N 0.577 120.881 120.400 -0.160 0.000 2.417 9 K HA 0.183 4.503 4.320 0.000 0.000 0.196 9 K C 0.788 177.277 176.600 -0.184 0.000 1.023 9 K CA 0.167 56.352 56.287 -0.170 0.000 1.122 9 K CB 0.143 32.511 32.500 -0.220 0.000 0.850 9 K HN 0.379 nan 8.250 nan 0.000 0.521 10 L N 1.930 123.042 121.223 -0.185 0.000 2.783 10 L HA 0.100 4.440 4.340 0.000 0.000 0.236 10 L C 0.082 176.906 176.870 -0.076 0.000 1.225 10 L CA -0.372 54.381 54.840 -0.146 0.000 1.026 10 L CB -0.380 41.579 42.059 -0.166 0.000 1.314 10 L HN 0.064 nan 8.230 nan 0.000 0.489 11 S N -0.640 115.014 115.700 -0.077 0.000 2.533 11 S HA 0.091 4.562 4.470 0.000 0.000 0.282 11 S C 0.733 175.279 174.600 -0.091 0.000 1.304 11 S CA -0.274 57.836 58.200 -0.149 0.000 1.063 11 S CB 0.257 63.325 63.200 -0.219 0.000 0.881 11 S HN 0.518 nan 8.310 nan 0.000 0.493 12 H N -1.687 117.374 119.070 -0.015 0.000 3.428 12 H HA -0.093 4.463 4.556 0.000 0.000 0.204 12 H C -0.459 174.861 175.328 -0.015 0.000 1.078 12 H CA 1.086 57.127 56.048 -0.013 0.000 1.183 12 H CB -1.547 28.206 29.762 -0.016 0.000 1.132 12 H HN 0.697 nan 8.280 nan 0.000 0.323 13 E N 1.681 121.928 120.200 0.080 0.000 2.366 13 E HA 0.301 4.651 4.350 0.000 0.000 0.266 13 E C 0.500 177.116 176.600 0.026 0.000 1.051 13 E CA 0.071 56.500 56.400 0.047 0.000 0.884 13 E CB 0.926 30.641 29.700 0.025 0.000 1.006 13 E HN 0.143 nan 8.360 nan 0.000 0.417 14 T N 1.611 116.180 114.554 0.025 0.000 2.795 14 T HA 0.511 4.861 4.350 0.000 0.000 0.282 14 T C -0.024 174.676 174.700 0.000 0.000 0.980 14 T CA -0.676 61.408 62.100 -0.027 0.000 1.012 14 T CB 0.872 69.735 68.868 -0.008 0.000 0.936 14 T HN 0.335 nan 8.240 nan 0.000 0.457 15 V N 0.510 120.391 119.914 -0.056 0.000 3.159 15 V HA 0.852 4.972 4.120 0.000 0.000 0.308 15 V C -0.645 175.471 176.094 0.037 0.000 1.190 15 V CA -0.946 61.392 62.300 0.063 0.000 1.037 15 V CB 2.193 34.120 31.823 0.174 0.000 1.060 15 V HN 0.733 nan 8.190 nan 0.000 0.437 16 T N 3.317 117.960 114.554 0.148 0.000 2.786 16 T HA 0.687 5.037 4.350 0.000 0.000 0.283 16 T C -0.339 174.378 174.700 0.029 0.000 0.992 16 T CA 0.016 62.196 62.100 0.133 0.000 0.954 16 T CB 0.782 69.770 68.868 0.200 0.000 0.934 16 T HN 0.630 nan 8.240 nan 0.000 0.440 17 I N 2.730 123.240 120.570 -0.099 0.000 2.331 17 I HA 0.311 4.481 4.170 0.000 0.000 0.292 17 I C 0.585 176.521 176.117 -0.302 0.000 0.998 17 I CA -0.588 60.531 61.300 -0.302 0.000 1.267 17 I CB 1.341 39.072 38.000 -0.448 0.000 1.386 17 I HN 0.531 nan 8.210 nan 0.000 0.476 18 E N 6.786 126.702 120.200 -0.474 0.000 2.174 18 E HA 0.430 4.780 4.350 0.000 0.000 0.282 18 E C -1.025 175.333 176.600 -0.402 0.000 0.992 18 E CA -0.644 55.463 56.400 -0.489 0.000 0.803 18 E CB 1.030 30.242 29.700 -0.812 0.000 1.090 18 E HN 0.471 nan 8.360 nan 0.000 0.396 19 L N 4.225 125.291 121.223 -0.262 0.000 2.418 19 L HA 0.221 4.561 4.340 0.000 0.000 0.265 19 L C 1.568 178.345 176.870 -0.155 0.000 1.143 19 L CA -0.444 54.281 54.840 -0.191 0.000 0.809 19 L CB 0.612 42.590 42.059 -0.135 0.000 1.124 19 L HN 0.605 nan 8.230 nan 0.000 0.456 20 K N 1.284 121.616 120.400 -0.114 0.000 2.228 20 K HA -0.213 4.107 4.320 0.000 0.000 0.205 20 K C 1.325 177.888 176.600 -0.062 0.000 1.045 20 K CA 1.881 58.122 56.287 -0.077 0.000 0.931 20 K CB -0.225 32.244 32.500 -0.052 0.000 0.727 20 K HN 0.683 nan 8.250 nan 0.000 0.458 21 N N -0.453 118.210 118.700 -0.062 0.000 2.461 21 N HA -0.009 4.731 4.740 0.000 0.000 0.188 21 N C 0.933 176.412 175.510 -0.053 0.000 1.134 21 N CA 0.946 53.967 53.050 -0.048 0.000 0.878 21 N CB 0.371 38.834 38.487 -0.041 0.000 0.972 21 N HN 0.219 nan 8.380 nan 0.000 0.456 22 G N -1.034 107.720 108.800 -0.076 0.000 2.184 22 G HA2 -0.300 3.660 3.960 0.000 0.000 0.264 22 G HA3 -0.300 3.660 3.960 0.000 0.000 0.264 22 G C 0.099 174.954 174.900 -0.076 0.000 0.975 22 G CA 0.530 45.582 45.100 -0.080 0.000 0.642 22 G HN 0.481 nan 8.290 nan 0.000 0.536 23 T N 0.345 114.856 114.554 -0.073 0.000 2.946 23 T HA 0.349 4.699 4.350 0.000 0.000 0.311 23 T C 0.365 175.010 174.700 -0.091 0.000 1.063 23 T CA 0.779 62.839 62.100 -0.067 0.000 1.139 23 T CB 1.297 70.130 68.868 -0.058 0.000 0.994 23 T HN 0.457 nan 8.240 nan 0.000 0.547 24 Q N 2.131 121.892 119.800 -0.065 0.000 2.348 24 Q HA 0.494 4.834 4.340 0.000 0.000 0.265 24 Q C -1.370 174.610 176.000 -0.034 0.000 0.998 24 Q CA -0.516 55.250 55.803 -0.061 0.000 0.831 24 Q CB 0.947 29.667 28.738 -0.030 0.000 1.251 24 Q HN 0.486 nan 8.270 nan 0.000 0.456 25 V N 3.926 123.810 119.914 -0.050 0.000 2.334 25 V HA 0.242 4.362 4.120 0.000 0.000 0.281 25 V C -0.683 175.424 176.094 0.023 0.000 1.016 25 V CA -0.781 61.505 62.300 -0.023 0.000 0.832 25 V CB 0.849 32.632 31.823 -0.068 0.000 0.999 25 V HN 0.724 nan 8.190 nan 0.000 0.439 26 H N 3.235 122.292 119.070 -0.021 0.000 2.517 26 H HA 0.770 5.326 4.556 0.000 0.000 0.317 26 H C 0.213 175.546 175.328 0.009 0.000 1.080 26 H CA 0.787 56.836 56.048 0.001 0.000 1.301 26 H CB 1.377 31.144 29.762 0.009 0.000 1.425 26 H HN 0.888 nan 8.280 nan 0.000 0.471 27 G N 2.115 110.641 108.800 -0.456 0.000 2.488 27 G HA2 0.277 4.237 3.960 0.000 0.000 0.301 27 G HA3 0.277 4.237 3.960 0.000 0.000 0.301 27 G C -1.326 173.428 174.900 -0.242 0.000 1.339 27 G CA -0.817 44.113 45.100 -0.283 0.000 0.803 27 G HN 0.571 nan 8.290 nan 0.000 0.482 28 T N 1.364 115.850 114.554 -0.113 0.000 2.767 28 T HA 0.489 4.839 4.350 0.000 0.000 0.284 28 T C 0.685 175.369 174.700 -0.028 0.000 0.973 28 T CA -0.122 61.944 62.100 -0.057 0.000 0.996 28 T CB 0.808 69.666 68.868 -0.016 0.000 0.927 28 T HN 0.391 nan 8.240 nan 0.000 0.456 29 I N 3.433 123.994 120.570 -0.016 0.000 2.648 29 I HA 0.075 4.245 4.170 0.000 0.000 0.284 29 I C 1.772 177.855 176.117 -0.056 0.000 1.153 29 I CA 0.138 61.433 61.300 -0.009 0.000 1.426 29 I CB 1.157 39.159 38.000 0.004 0.000 1.381 29 I HN 0.828 nan 8.210 nan 0.000 0.571 30 T N 0.820 115.356 114.554 -0.029 0.000 2.964 30 T HA 0.342 4.692 4.350 0.000 0.000 0.249 30 T C 0.518 175.195 174.700 -0.037 0.000 1.000 30 T CA 0.094 62.153 62.100 -0.070 0.000 0.992 30 T CB 0.783 69.637 68.868 -0.023 0.000 1.087 30 T HN 0.758 nan 8.240 nan 0.000 0.489 31 G N 0.226 109.058 108.800 0.052 0.000 2.702 31 G HA2 0.544 4.504 3.960 0.000 0.000 0.296 31 G HA3 0.544 4.504 3.960 0.000 0.000 0.296 31 G C -2.135 172.790 174.900 0.042 0.000 1.463 31 G CA -0.537 44.608 45.100 0.075 0.000 0.890 31 G HN 0.277 nan 8.290 nan 0.000 0.534 32 V N 1.750 121.661 119.914 -0.005 0.000 2.638 32 V HA 0.580 4.700 4.120 0.000 0.000 0.306 32 V C -0.982 175.103 176.094 -0.015 0.000 1.052 32 V CA -0.766 61.506 62.300 -0.047 0.000 0.885 32 V CB 1.917 33.702 31.823 -0.064 0.000 0.999 32 V HN 1.043 nan 8.190 nan 0.000 0.424 33 D N 2.987 123.380 120.400 -0.012 0.000 2.272 33 D HA 0.311 4.951 4.640 0.000 0.000 0.247 33 D C 1.049 177.355 176.300 0.011 0.000 0.990 33 D CA -0.731 53.281 54.000 0.020 0.000 0.931 33 D CB 1.880 42.713 40.800 0.055 0.000 1.195 33 D HN 0.125 nan 8.370 nan 0.000 0.477 34 V N 1.152 121.075 119.914 0.015 0.000 2.495 34 V HA -0.280 3.840 4.120 0.000 0.000 0.260 34 V C 1.662 177.766 176.094 0.017 0.000 1.097 34 V CA 2.614 64.922 62.300 0.014 0.000 1.105 34 V CB -0.540 31.292 31.823 0.015 0.000 0.678 34 V HN 0.682 nan 8.190 nan 0.000 0.469 35 S N -1.216 114.496 115.700 0.020 0.000 2.631 35 S HA 0.253 4.723 4.470 0.000 0.000 0.217 35 S C 0.956 175.574 174.600 0.031 0.000 0.958 35 S CA 0.541 58.755 58.200 0.023 0.000 0.920 35 S CB -0.059 63.154 63.200 0.022 0.000 0.776 35 S HN 0.647 nan 8.310 nan 0.000 0.517 36 M N 0.261 119.879 119.600 0.031 0.000 2.943 36 M HA -0.175 4.305 4.480 0.000 0.000 0.198 36 M C -0.786 175.546 176.300 0.054 0.000 0.606 36 M CA 0.159 55.498 55.300 0.064 0.000 0.744 36 M CB -1.707 30.965 32.600 0.119 0.000 2.671 36 M HN 0.232 nan 8.290 nan 0.000 0.342 37 N N 2.190 120.882 118.700 -0.012 0.000 2.411 37 N HA 0.151 4.891 4.740 0.000 0.000 0.261 37 N C -0.103 175.257 175.510 -0.251 0.000 1.248 37 N CA 0.736 53.731 53.050 -0.092 0.000 0.885 37 N CB 0.719 39.163 38.487 -0.072 0.000 1.062 37 N HN 0.123 nan 8.380 nan 0.000 0.471 38 T N 2.611 116.996 114.554 -0.281 0.000 2.848 38 T HA 0.286 4.636 4.350 0.000 0.000 0.285 38 T C -0.634 173.837 174.700 -0.381 0.000 0.995 38 T CA -0.645 61.295 62.100 -0.268 0.000 0.970 38 T CB 1.022 69.926 68.868 0.061 0.000 0.976 38 T HN 0.353 nan 8.240 nan 0.000 0.441 39 H N 3.195 122.284 119.070 0.031 0.000 2.481 39 H HA 0.607 5.163 4.556 -0.000 0.000 0.333 39 H C -0.519 174.807 175.328 -0.004 0.000 1.066 39 H CA -0.606 55.446 56.048 0.005 0.000 1.209 39 H CB 1.328 31.085 29.762 -0.007 0.000 1.445 39 H HN 0.384 nan 8.280 nan 0.000 0.488 40 L N 2.239 123.514 121.223 0.086 0.000 2.301 40 L HA 0.549 4.889 4.340 0.000 0.000 0.264 40 L C 0.064 176.949 176.870 0.025 0.000 1.016 40 L CA -0.975 53.884 54.840 0.032 0.000 0.821 40 L CB 2.091 44.149 42.059 -0.002 0.000 1.346 40 L HN 0.533 nan 8.230 nan 0.000 0.429 41 K N 0.645 121.048 120.400 0.006 0.000 2.443 41 K HA 0.845 5.165 4.320 0.000 0.000 0.251 41 K C -0.538 176.064 176.600 0.003 0.000 0.972 41 K CA -0.536 55.755 56.287 0.007 0.000 0.833 41 K CB 2.116 34.620 32.500 0.008 0.000 1.317 41 K HN 0.719 nan 8.250 nan 0.000 0.441 42 A N 0.319 123.147 122.820 0.012 0.000 2.183 42 A HA -0.063 4.257 4.320 0.000 0.000 0.278 42 A C -0.459 177.140 177.584 0.024 0.000 1.404 42 A CA 0.500 52.551 52.037 0.022 0.000 0.737 42 A CB -2.009 17.007 19.000 0.028 0.000 1.172 42 A HN 0.414 nan 8.150 nan 0.000 0.338 43 V N 2.361 122.290 119.914 0.026 0.000 2.547 43 V HA 0.630 4.750 4.120 0.000 0.000 0.299 43 V C 0.508 176.637 176.094 0.057 0.000 1.040 43 V CA -0.047 62.270 62.300 0.029 0.000 0.913 43 V CB 1.925 33.755 31.823 0.013 0.000 0.992 43 V HN 0.698 nan 8.190 nan 0.000 0.449 44 K N 5.265 125.720 120.400 0.093 0.000 2.507 44 K HA 0.568 4.888 4.320 0.000 0.000 0.253 44 K C -0.855 175.784 176.600 0.065 0.000 0.969 44 K CA -0.515 55.822 56.287 0.084 0.000 0.908 44 K CB 1.262 33.825 32.500 0.105 0.000 1.127 44 K HN 0.790 nan 8.250 nan 0.000 0.437 45 M N 3.925 123.543 119.600 0.031 0.000 2.129 45 M HA 0.285 4.765 4.480 0.000 0.000 0.348 45 M C -1.290 175.013 176.300 0.005 0.000 1.116 45 M CA 0.041 55.348 55.300 0.013 0.000 1.022 45 M CB 1.471 34.071 32.600 0.000 0.000 1.599 45 M HN 0.434 nan 8.290 nan 0.000 0.449 46 T N 6.600 121.154 114.554 -0.000 0.000 2.821 46 T HA 0.416 4.766 4.350 0.000 0.000 0.307 46 T C -0.000 174.690 174.700 -0.016 0.000 1.034 46 T CA -0.664 61.432 62.100 -0.007 0.000 0.953 46 T CB 0.358 69.222 68.868 -0.006 0.000 0.968 46 T HN 0.605 nan 8.240 nan 0.000 0.462 47 L N 2.770 123.984 121.223 -0.016 0.000 2.485 47 L HA 0.204 4.544 4.340 0.000 0.000 0.275 47 L C 1.176 178.036 176.870 -0.016 0.000 1.207 47 L CA -0.338 54.490 54.840 -0.019 0.000 0.855 47 L CB 0.182 42.231 42.059 -0.016 0.000 1.114 47 L HN 0.421 nan 8.230 nan 0.000 0.485 48 K N 4.203 124.591 120.400 -0.019 0.000 2.404 48 K HA -0.126 4.194 4.320 0.000 0.000 0.271 48 K C 0.243 176.837 176.600 -0.011 0.000 1.130 48 K CA 0.501 56.779 56.287 -0.015 0.000 1.181 48 K CB -0.147 32.344 32.500 -0.015 0.000 0.840 48 K HN 0.607 nan 8.250 nan 0.000 0.483 49 N N 1.839 120.534 118.700 -0.008 0.000 2.815 49 N HA -0.185 4.556 4.740 0.000 0.000 0.249 49 N C -0.723 174.784 175.510 -0.006 0.000 1.114 49 N CA 0.898 53.944 53.050 -0.006 0.000 0.717 49 N CB -0.668 37.816 38.487 -0.005 0.000 1.074 49 N HN 0.595 nan 8.380 nan 0.000 0.555 50 R N 0.335 120.831 120.500 -0.007 0.000 2.698 50 R HA 0.208 4.548 4.340 0.000 0.000 0.275 50 R C -0.212 176.084 176.300 -0.006 0.000 1.001 50 R CA -0.890 55.207 56.100 -0.006 0.000 0.896 50 R CB 1.944 32.240 30.300 -0.007 0.000 1.218 50 R HN 0.273 nan 8.270 nan 0.000 0.462 51 E N 3.149 123.347 120.200 -0.004 0.000 2.437 51 E HA 0.130 4.480 4.350 0.000 0.000 0.263 51 E C -2.060 174.538 176.600 -0.003 0.000 1.030 51 E CA -1.334 55.064 56.400 -0.004 0.000 0.934 51 E CB 0.200 29.899 29.700 -0.003 0.000 0.943 51 E HN 0.159 nan 8.360 nan 0.000 0.444 52 P HA 0.099 nan 4.420 nan 0.000 0.281 52 P C -0.846 176.456 177.300 0.004 0.000 1.249 52 P CA -0.565 62.535 63.100 0.001 0.000 0.810 52 P CB 1.101 32.802 31.700 0.002 0.000 1.008 53 V N 3.508 123.426 119.914 0.006 0.000 2.398 53 V HA 0.187 4.307 4.120 0.000 0.000 0.286 53 V C 0.446 176.548 176.094 0.013 0.000 1.026 53 V CA -0.521 61.784 62.300 0.007 0.000 0.868 53 V CB 1.151 32.976 31.823 0.004 0.000 0.982 53 V HN 0.484 nan 8.190 nan 0.000 0.443 54 Q N 4.898 124.707 119.800 0.014 0.000 2.243 54 Q HA 0.690 5.030 4.340 0.000 0.000 0.252 54 Q C -0.947 175.062 176.000 0.016 0.000 0.909 54 Q CA -0.147 55.667 55.803 0.019 0.000 0.922 54 Q CB 2.247 30.996 28.738 0.018 0.000 1.215 54 Q HN 0.599 nan 8.270 nan 0.000 0.427 55 L N 0.876 122.111 121.223 0.019 0.000 2.466 55 L HA 0.301 4.641 4.340 0.000 0.000 0.258 55 L C 1.115 177.995 176.870 0.016 0.000 0.973 55 L CA -0.576 54.273 54.840 0.015 0.000 0.826 55 L CB 1.952 44.019 42.059 0.012 0.000 1.372 55 L HN 0.564 nan 8.230 nan 0.000 0.409 56 E N 0.270 120.478 120.200 0.013 0.000 2.047 56 E HA -0.061 4.289 4.350 0.000 0.000 0.191 56 E C 0.281 176.888 176.600 0.012 0.000 0.987 56 E CA 1.520 57.928 56.400 0.012 0.000 0.799 56 E CB 0.225 29.930 29.700 0.009 0.000 0.752 56 E HN 0.742 nan 8.360 nan 0.000 0.449 57 T N -1.326 113.235 114.554 0.012 0.000 2.896 57 T HA 0.609 4.959 4.350 0.000 0.000 0.297 57 T C -1.101 173.610 174.700 0.019 0.000 1.108 57 T CA -0.998 61.112 62.100 0.016 0.000 1.004 57 T CB 2.109 70.985 68.868 0.014 0.000 1.159 57 T HN -0.023 nan 8.240 nan 0.000 0.499 58 L N 0.993 122.233 121.223 0.029 0.000 2.482 58 L HA 0.769 5.109 4.340 0.000 0.000 0.263 58 L C -0.737 176.170 176.870 0.062 0.000 0.957 58 L CA -0.258 54.599 54.840 0.030 0.000 0.836 58 L CB 2.431 44.495 42.059 0.009 0.000 1.324 58 L HN 0.947 nan 8.230 nan 0.000 0.406 59 S N 4.536 120.282 115.700 0.077 0.000 2.454 59 S HA 0.832 5.302 4.470 0.000 0.000 0.306 59 S C -0.781 173.842 174.600 0.038 0.000 1.100 59 S CA -0.438 57.840 58.200 0.130 0.000 1.087 59 S CB 0.503 63.842 63.200 0.231 0.000 1.019 59 S HN 0.466 nan 8.310 nan 0.000 0.480 60 I N 4.346 124.902 120.570 -0.023 0.000 2.465 60 I HA 0.456 4.626 4.170 0.000 0.000 0.291 60 I C 0.255 176.341 176.117 -0.051 0.000 1.014 60 I CA -0.819 60.453 61.300 -0.047 0.000 1.093 60 I CB 1.794 39.744 38.000 -0.084 0.000 1.267 60 I HN 0.437 nan 8.210 nan 0.000 0.431 61 R N 3.661 124.142 120.500 -0.031 0.000 2.449 61 R HA 0.107 4.447 4.340 0.000 0.000 0.296 61 R C 1.302 177.586 176.300 -0.026 0.000 1.047 61 R CA 0.209 56.296 56.100 -0.021 0.000 1.018 61 R CB 0.687 30.981 30.300 -0.010 0.000 0.962 61 R HN 0.983 nan 8.270 nan 0.000 0.428 62 G N 3.613 112.409 108.800 -0.007 0.000 2.505 62 G HA2 -0.365 3.595 3.960 0.000 0.000 0.220 62 G HA3 -0.365 3.595 3.960 0.000 0.000 0.220 62 G C 1.215 176.124 174.900 0.015 0.000 1.145 62 G CA 1.010 46.123 45.100 0.023 0.000 0.761 62 G HN 0.770 nan 8.290 nan 0.000 0.571 63 N N 0.829 119.533 118.700 0.006 0.000 2.453 63 N HA -0.096 4.644 4.740 0.000 0.000 0.183 63 N C 1.507 177.008 175.510 -0.015 0.000 1.041 63 N CA 1.105 54.156 53.050 0.002 0.000 0.900 63 N CB -0.710 37.779 38.487 0.002 0.000 0.961 63 N HN 0.519 nan 8.380 nan 0.000 0.443 64 N N -0.087 118.595 118.700 -0.030 0.000 2.336 64 N HA 0.124 4.864 4.740 0.000 0.000 0.189 64 N C -0.341 175.119 175.510 -0.084 0.000 1.113 64 N CA -0.229 52.791 53.050 -0.050 0.000 0.858 64 N CB 0.318 38.775 38.487 -0.050 0.000 0.970 64 N HN 0.181 nan 8.380 nan 0.000 0.471 65 I N 0.789 121.307 120.570 -0.086 0.000 2.392 65 I HA 0.160 4.330 4.170 0.000 0.000 0.295 65 I C 1.315 177.367 176.117 -0.108 0.000 0.985 65 I CA -0.476 60.735 61.300 -0.149 0.000 1.221 65 I CB 2.048 39.938 38.000 -0.184 0.000 1.366 65 I HN 0.037 nan 8.210 nan 0.000 0.467 66 R N 5.419 125.813 120.500 -0.177 0.000 2.072 66 R HA 0.088 4.428 4.340 0.000 0.000 0.214 66 R C -0.720 175.588 176.300 0.014 0.000 1.168 66 R CA 0.746 56.780 56.100 -0.109 0.000 1.020 66 R CB 0.435 30.614 30.300 -0.202 0.000 0.914 66 R HN 0.653 nan 8.270 nan 0.000 0.449 67 Y N -3.053 117.213 120.300 -0.057 0.000 2.656 67 Y HA 0.490 5.040 4.550 0.000 0.000 0.334 67 Y C -1.816 174.047 175.900 -0.062 0.000 1.179 67 Y CA -2.278 55.836 58.100 0.023 0.000 1.050 67 Y CB 0.495 38.989 38.460 0.056 0.000 1.308 67 Y HN -0.192 nan 8.280 nan 0.000 0.456 68 F N 2.885 123.014 119.950 0.299 0.000 2.371 68 F HA 0.486 5.013 4.527 0.000 0.000 0.363 68 F C 0.152 176.113 175.800 0.268 0.000 1.122 68 F CA -0.829 57.299 58.000 0.213 0.000 1.129 68 F CB 1.011 40.093 39.000 0.136 0.000 1.173 68 F HN 0.389 nan 8.300 nan 0.000 0.489 69 I N 5.618 126.432 120.570 0.406 0.000 2.460 69 I HA 0.016 4.186 4.170 0.000 0.000 0.297 69 I C 0.082 176.338 176.117 0.231 0.000 1.139 69 I CA 0.133 61.603 61.300 0.283 0.000 1.340 69 I CB -0.126 38.026 38.000 0.254 0.000 1.444 69 I HN 0.416 nan 8.210 nan 0.000 0.557 70 L N 8.361 129.706 121.223 0.203 0.000 2.464 70 L HA 0.274 4.614 4.340 0.000 0.000 0.264 70 L C -1.893 175.054 176.870 0.129 0.000 1.199 70 L CA -1.811 53.133 54.840 0.173 0.000 0.818 70 L CB -0.194 41.970 42.059 0.174 0.000 1.102 70 L HN 0.341 nan 8.230 nan 0.000 0.473 71 P HA 0.063 nan 4.420 nan 0.000 0.268 71 P C -0.311 177.034 177.300 0.074 0.000 1.204 71 P CA -0.248 62.904 63.100 0.087 0.000 0.768 71 P CB 0.553 32.295 31.700 0.070 0.000 0.842 72 D N 0.975 121.413 120.400 0.064 0.000 2.172 72 D HA -0.162 4.478 4.640 0.000 0.000 0.196 72 D C 1.532 177.858 176.300 0.044 0.000 0.999 72 D CA 1.993 56.023 54.000 0.050 0.000 0.856 72 D CB -0.306 40.519 40.800 0.042 0.000 0.934 72 D HN 0.443 nan 8.370 nan 0.000 0.453 73 S N -0.703 115.022 115.700 0.041 0.000 2.556 73 S HA 0.093 4.563 4.470 0.000 0.000 0.216 73 S C 0.830 175.450 174.600 0.033 0.000 0.970 73 S CA -0.485 57.735 58.200 0.033 0.000 0.912 73 S CB -0.103 63.112 63.200 0.026 0.000 0.790 73 S HN 0.118 nan 8.310 nan 0.000 0.504 74 L N 3.652 124.901 121.223 0.044 0.000 2.601 74 L HA 0.156 4.496 4.340 0.000 0.000 0.277 74 L C -1.977 174.924 176.870 0.052 0.000 1.219 74 L CA -0.769 54.096 54.840 0.042 0.000 0.915 74 L CB 0.527 42.627 42.059 0.069 0.000 1.160 74 L HN 0.209 nan 8.230 nan 0.000 0.494 75 P HA 0.101 nan 4.420 nan 0.000 0.247 75 P C 0.969 178.318 177.300 0.082 0.000 1.756 75 P CA -0.278 62.848 63.100 0.043 0.000 1.117 75 P CB 0.355 32.066 31.700 0.019 0.000 1.869 76 L N 0.895 122.196 121.223 0.131 0.000 2.021 76 L HA -0.227 4.113 4.340 0.000 0.000 0.215 76 L C 1.930 178.915 176.870 0.191 0.000 1.074 76 L CA 1.678 56.657 54.840 0.232 0.000 0.760 76 L CB -0.811 41.337 42.059 0.148 0.000 0.889 76 L HN 0.222 nan 8.230 nan 0.000 0.433 77 D N -0.473 119.989 120.400 0.102 0.000 2.097 77 D HA -0.153 4.487 4.640 0.000 0.000 0.195 77 D C 2.115 178.457 176.300 0.071 0.000 0.989 77 D CA 1.990 56.033 54.000 0.071 0.000 0.827 77 D CB -0.334 40.491 40.800 0.042 0.000 0.966 77 D HN 0.344 nan 8.370 nan 0.000 0.456 78 T N 1.321 115.907 114.554 0.054 0.000 2.951 78 T HA 0.012 4.362 4.350 0.000 0.000 0.268 78 T C 2.247 176.966 174.700 0.031 0.000 1.073 78 T CA 0.233 62.352 62.100 0.032 0.000 1.134 78 T CB -0.083 68.791 68.868 0.011 0.000 0.884 78 T HN 0.096 nan 8.240 nan 0.000 0.479 79 L N 0.249 121.499 121.223 0.046 0.000 2.141 79 L HA 0.073 4.413 4.340 0.000 0.000 0.209 79 L C 0.979 177.934 176.870 0.140 0.000 1.094 79 L CA 0.979 55.823 54.840 0.007 0.000 0.763 79 L CB -0.376 41.554 42.059 -0.214 0.000 0.908 79 L HN 0.226 nan 8.230 nan 0.000 0.437 80 L N -0.008 121.330 121.223 0.192 0.000 3.048 80 L HA 0.223 4.563 4.340 0.000 0.000 0.234 80 L C 0.272 177.188 176.870 0.077 0.000 1.318 80 L CA -0.631 54.300 54.840 0.153 0.000 1.109 80 L CB -0.121 42.014 42.059 0.128 0.000 1.480 80 L HN -0.145 nan 8.230 nan 0.000 0.495 81 V N 0.000 119.949 119.914 0.058 0.000 2.409 81 V HA 0.000 4.120 4.120 0.000 0.000 0.244 81 V CA 0.000 62.320 62.300 0.034 0.000 1.235 81 V CB 0.000 31.837 31.823 0.024 0.000 1.184 81 V HN 0.000 nan 8.190 nan 0.000 0.556