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 1pf9_1_S DATA FIRST_RESID 1 DATA SEQUENCE MNIRPLHDRV IVKRKEVETK SAGGIVLTGS AAAKSTRGEV LAVGNGRILE DATA SEQUENCE NGEVKPLDVK VGDIVIFNDG YGVKSEKIDN EEVLIMSESD ILAIVEA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 N N 1.705 120.399 118.700 -0.010 0.000 2.538 2 N HA 0.822 5.562 4.740 0.000 0.000 0.292 2 N C -1.029 174.472 175.510 -0.015 0.000 1.262 2 N CA -0.304 52.739 53.050 -0.012 0.000 0.976 2 N CB 1.337 39.818 38.487 -0.010 0.000 1.161 2 N HN 0.719 nan 8.380 nan 0.000 0.598 3 I N -2.137 118.422 120.570 -0.018 0.000 2.603 3 I HA 0.491 4.661 4.170 0.000 0.000 0.300 3 I C -0.043 176.059 176.117 -0.024 0.000 1.017 3 I CA -0.863 60.423 61.300 -0.024 0.000 1.098 3 I CB 1.481 39.464 38.000 -0.029 0.000 1.279 3 I HN 0.560 nan 8.210 nan 0.000 0.437 4 R N 5.021 125.504 120.500 -0.028 0.000 2.407 4 R HA 0.560 4.900 4.340 0.000 0.000 0.298 4 R C -2.652 173.624 176.300 -0.041 0.000 1.166 4 R CA -1.544 54.540 56.100 -0.028 0.000 1.006 4 R CB 0.708 30.995 30.300 -0.021 0.000 1.145 4 R HN 0.519 nan 8.270 nan 0.000 0.538 5 P HA 0.008 nan 4.420 nan 0.000 0.269 5 P C -0.658 176.590 177.300 -0.088 0.000 1.209 5 P CA -0.333 62.727 63.100 -0.067 0.000 0.776 5 P CB 0.835 32.501 31.700 -0.057 0.000 0.876 6 L N 4.998 126.127 121.223 -0.157 0.000 2.352 6 L HA 0.150 4.490 4.340 0.000 0.000 0.272 6 L C -0.043 176.534 176.870 -0.489 0.000 1.109 6 L CA -0.211 54.453 54.840 -0.293 0.000 0.952 6 L CB -1.671 40.178 42.059 -0.351 0.000 1.314 6 L HN 0.787 nan 8.230 nan 0.000 0.427 7 H N 1.618 120.682 119.070 -0.010 0.000 2.777 7 H HA -0.267 4.289 4.556 -0.000 0.000 0.264 7 H C 0.641 175.963 175.328 -0.009 0.000 0.715 7 H CA 0.928 56.971 56.048 -0.008 0.000 0.840 7 H CB -1.054 28.705 29.762 -0.006 0.000 1.430 7 H HN 0.864 nan 8.280 nan 0.000 0.269 8 D N -0.311 120.168 120.400 0.133 0.000 2.235 8 D HA -0.258 4.382 4.640 0.000 0.000 0.173 8 D C -0.080 176.234 176.300 0.024 0.000 1.522 8 D CA 1.563 55.615 54.000 0.086 0.000 1.559 8 D CB -0.542 40.340 40.800 0.137 0.000 1.362 8 D HN 0.832 nan 8.370 nan 0.000 0.511 9 R N 0.265 120.756 120.500 -0.015 0.000 2.543 9 R HA 0.542 4.882 4.340 0.000 0.000 0.277 9 R C -0.294 175.980 176.300 -0.043 0.000 1.074 9 R CA -0.178 55.894 56.100 -0.047 0.000 1.076 9 R CB 1.142 31.392 30.300 -0.083 0.000 0.993 9 R HN 0.170 nan 8.270 nan 0.000 0.459 10 V N 4.402 124.283 119.914 -0.055 0.000 2.588 10 V HA 0.442 4.562 4.120 0.000 0.000 0.304 10 V C 0.419 176.467 176.094 -0.076 0.000 1.042 10 V CA -0.754 61.515 62.300 -0.053 0.000 0.877 10 V CB 2.171 33.969 31.823 -0.042 0.000 0.996 10 V HN 0.566 nan 8.190 nan 0.000 0.425 11 I N 5.415 125.949 120.570 -0.061 0.000 2.312 11 I HA 0.528 4.698 4.170 0.000 0.000 0.290 11 I C -0.111 175.972 176.117 -0.057 0.000 1.008 11 I CA -0.430 60.830 61.300 -0.067 0.000 1.226 11 I CB 1.516 39.485 38.000 -0.052 0.000 1.371 11 I HN 0.605 nan 8.210 nan 0.000 0.468 12 V N 4.062 123.929 119.914 -0.078 0.000 3.074 12 V HA 0.697 4.817 4.120 0.000 0.000 0.314 12 V C -0.803 175.272 176.094 -0.031 0.000 1.117 12 V CA -0.870 61.401 62.300 -0.048 0.000 1.014 12 V CB 2.058 33.845 31.823 -0.060 0.000 1.057 12 V HN 0.778 nan 8.190 nan 0.000 0.438 13 K N 1.827 122.236 120.400 0.015 0.000 2.324 13 K HA 0.629 4.949 4.320 0.000 0.000 0.253 13 K C -0.520 176.129 176.600 0.082 0.000 0.932 13 K CA -0.872 55.434 56.287 0.031 0.000 0.799 13 K CB 2.661 35.173 32.500 0.020 0.000 1.154 13 K HN 0.809 nan 8.250 nan 0.000 0.425 14 R N 1.884 122.440 120.500 0.093 0.000 2.726 14 R HA 0.196 4.536 4.340 0.000 0.000 0.272 14 R C -0.167 176.179 176.300 0.076 0.000 1.097 14 R CA -0.004 56.175 56.100 0.132 0.000 1.198 14 R CB 0.786 31.165 30.300 0.131 0.000 1.114 14 R HN 0.674 nan 8.270 nan 0.000 0.550 15 K N 0.720 121.155 120.400 0.059 0.000 2.296 15 K HA 0.221 4.541 4.320 0.000 0.000 0.243 15 K C -0.742 175.867 176.600 0.014 0.000 1.082 15 K CA -0.886 55.417 56.287 0.028 0.000 0.929 15 K CB 0.466 32.975 32.500 0.015 0.000 1.353 15 K HN 0.413 nan 8.250 nan 0.000 0.536 16 E N 2.056 122.258 120.200 0.004 0.000 2.265 16 E HA 0.053 4.403 4.350 0.000 0.000 0.272 16 E C -0.595 176.002 176.600 -0.005 0.000 1.067 16 E CA -0.006 56.395 56.400 0.001 0.000 0.900 16 E CB 0.423 30.122 29.700 -0.001 0.000 1.017 16 E HN 0.206 nan 8.360 nan 0.000 0.431 17 V N 5.005 124.919 119.914 -0.001 0.000 2.416 17 V HA -0.115 4.005 4.120 0.000 0.000 0.260 17 V C 0.796 176.886 176.094 -0.006 0.000 1.018 17 V CA 0.623 62.921 62.300 -0.003 0.000 1.120 17 V CB -1.340 30.485 31.823 0.003 0.000 1.081 17 V HN 0.774 nan 8.190 nan 0.000 0.474 18 E N 2.135 122.328 120.200 -0.012 0.000 2.291 18 E HA -0.167 4.183 4.350 0.000 0.000 0.181 18 E C 0.342 176.936 176.600 -0.009 0.000 1.480 18 E CA 0.382 56.775 56.400 -0.012 0.000 0.674 18 E CB -0.732 28.962 29.700 -0.010 0.000 1.108 18 E HN 0.841 nan 8.360 nan 0.000 0.357 19 T N 2.037 116.585 114.554 -0.010 0.000 2.822 19 T HA -0.021 4.329 4.350 0.000 0.000 0.288 19 T C 0.568 175.264 174.700 -0.007 0.000 0.991 19 T CA 0.133 62.228 62.100 -0.008 0.000 1.176 19 T CB 0.326 69.189 68.868 -0.008 0.000 0.951 19 T HN 0.106 nan 8.240 nan 0.000 0.526 20 K N 3.193 123.590 120.400 -0.005 0.000 2.054 20 K HA 0.142 4.462 4.320 0.000 0.000 0.242 20 K C 1.029 177.627 176.600 -0.005 0.000 1.157 20 K CA -0.132 56.153 56.287 -0.005 0.000 1.079 20 K CB -0.167 32.331 32.500 -0.003 0.000 1.331 20 K HN 0.721 nan 8.250 nan 0.000 0.317 21 S N -0.372 115.324 115.700 -0.006 0.000 2.597 21 S HA 0.183 4.653 4.470 0.000 0.000 0.275 21 S C 0.743 175.339 174.600 -0.006 0.000 1.040 21 S CA -0.181 58.016 58.200 -0.006 0.000 1.187 21 S CB -0.037 63.159 63.200 -0.006 0.000 0.988 21 S HN 0.347 nan 8.310 nan 0.000 0.490 22 A N 1.505 124.321 122.820 -0.008 0.000 2.555 22 A HA 0.497 4.817 4.320 0.000 0.000 0.233 22 A C 1.689 179.269 177.584 -0.007 0.000 1.060 22 A CA 0.854 52.886 52.037 -0.008 0.000 0.759 22 A CB -1.163 17.831 19.000 -0.010 0.000 0.995 22 A HN 1.962 nan 8.150 nan 0.000 0.506 23 G N 0.100 108.895 108.800 -0.007 0.000 2.205 23 G HA2 0.132 4.092 3.960 0.000 0.000 0.261 23 G HA3 0.132 4.092 3.960 0.000 0.000 0.261 23 G C 1.505 176.402 174.900 -0.005 0.000 0.980 23 G CA 1.112 46.209 45.100 -0.006 0.000 0.632 23 G HN 2.996 nan 8.290 nan 0.000 0.533 24 G N -0.446 108.351 108.800 -0.005 0.000 2.344 24 G HA2 -0.089 3.871 3.960 0.000 0.000 0.215 24 G HA3 -0.089 3.871 3.960 0.000 0.000 0.215 24 G C 0.922 175.820 174.900 -0.004 0.000 1.293 24 G CA 0.311 45.409 45.100 -0.004 0.000 1.305 24 G HN 0.917 nan 8.290 nan 0.000 0.484 25 I N 2.058 122.626 120.570 -0.003 0.000 2.852 25 I HA 0.136 4.306 4.170 0.000 0.000 0.264 25 I C 1.106 177.221 176.117 -0.003 0.000 1.179 25 I CA 0.261 61.559 61.300 -0.003 0.000 1.480 25 I CB 0.123 38.121 38.000 -0.002 0.000 1.111 25 I HN 0.128 nan 8.210 nan 0.000 0.441 26 V N 3.048 122.960 119.914 -0.003 0.000 2.540 26 V HA -0.117 4.003 4.120 0.000 0.000 0.297 26 V C 0.574 176.666 176.094 -0.003 0.000 1.024 26 V CA 0.049 62.348 62.300 -0.003 0.000 1.105 26 V CB 0.805 32.626 31.823 -0.003 0.000 0.938 26 V HN 0.192 nan 8.190 nan 0.000 0.482 27 L N 5.168 126.389 121.223 -0.003 0.000 2.873 27 L HA 0.134 4.474 4.340 0.000 0.000 0.236 27 L C 1.410 178.278 176.870 -0.003 0.000 1.375 27 L CA 0.556 55.394 54.840 -0.003 0.000 1.239 27 L CB -0.369 41.688 42.059 -0.002 0.000 1.603 27 L HN 0.919 nan 8.230 nan 0.000 0.430 28 T N 0.223 114.775 114.554 -0.004 0.000 2.397 28 T HA -0.021 4.329 4.350 0.000 0.000 0.222 28 T C 1.034 175.731 174.700 -0.004 0.000 1.150 28 T CA 0.289 62.386 62.100 -0.004 0.000 2.243 28 T CB -0.706 68.159 68.868 -0.006 0.000 1.078 28 T HN 0.616 nan 8.240 nan 0.000 0.436 29 G N 4.285 113.083 108.800 -0.003 0.000 2.554 29 G HA2 0.280 4.240 3.960 0.000 0.000 0.238 29 G HA3 0.280 4.240 3.960 0.000 0.000 0.238 29 G C 0.211 175.110 174.900 -0.003 0.000 1.259 29 G CA -0.638 44.461 45.100 -0.002 0.000 0.843 29 G HN 0.814 nan 8.290 nan 0.000 0.582 30 S N 0.029 115.728 115.700 -0.002 0.000 2.673 30 S HA 0.211 4.681 4.470 0.000 0.000 0.308 30 S C 1.241 175.840 174.600 -0.002 0.000 1.246 30 S CA 0.271 58.470 58.200 -0.002 0.000 1.077 30 S CB 0.310 63.510 63.200 -0.001 0.000 0.814 30 S HN 1.016 nan 8.310 nan 0.000 0.503 31 A N 4.312 127.130 122.820 -0.002 0.000 2.462 31 A HA 0.616 4.936 4.320 0.000 0.000 0.261 31 A C 1.005 178.589 177.584 -0.001 0.000 1.323 31 A CA 0.306 52.342 52.037 -0.002 0.000 0.913 31 A CB -0.808 18.190 19.000 -0.003 0.000 1.028 31 A HN 1.948 nan 8.150 nan 0.000 0.511 32 A N -1.906 120.914 122.820 0.000 0.000 2.815 32 A HA 0.201 4.521 4.320 0.000 0.000 0.292 32 A C 0.525 178.110 177.584 0.002 0.000 1.457 32 A CA 1.017 53.056 52.037 0.002 0.000 0.735 32 A CB -1.916 17.086 19.000 0.003 0.000 1.056 32 A HN 2.267 nan 8.150 nan 0.000 0.474 33 A N -0.893 121.926 122.820 -0.000 0.000 2.483 33 A HA 0.958 5.278 4.320 0.000 0.000 0.286 33 A C -0.076 177.507 177.584 -0.003 0.000 1.207 33 A CA 0.157 52.193 52.037 -0.002 0.000 0.764 33 A CB 1.054 20.049 19.000 -0.008 0.000 1.341 33 A HN 0.995 nan 8.150 nan 0.000 0.428 34 K N -0.846 119.550 120.400 -0.007 0.000 2.158 34 K HA 0.763 5.083 4.320 0.000 0.000 0.243 34 K C -0.315 176.269 176.600 -0.028 0.000 1.079 34 K CA -0.094 56.189 56.287 -0.006 0.000 0.920 34 K CB 1.720 34.225 32.500 0.010 0.000 1.400 34 K HN 0.809 nan 8.250 nan 0.000 0.561 35 S N -1.410 114.267 115.700 -0.037 0.000 2.568 35 S HA 0.426 4.896 4.470 0.000 0.000 0.293 35 S C -0.129 174.360 174.600 -0.185 0.000 1.089 35 S CA -0.300 57.850 58.200 -0.083 0.000 0.945 35 S CB 1.202 64.371 63.200 -0.053 0.000 1.077 35 S HN 0.642 nan 8.310 nan 0.000 0.485 36 T N 0.839 115.211 114.554 -0.303 0.000 3.010 36 T HA 0.390 4.740 4.350 0.000 0.000 0.257 36 T C 0.522 174.774 174.700 -0.747 0.000 1.020 36 T CA -0.215 61.479 62.100 -0.677 0.000 0.938 36 T CB -0.009 68.566 68.868 -0.489 0.000 1.049 36 T HN 0.439 nan 8.240 nan 0.000 0.522 37 R N 0.947 121.256 120.500 -0.319 0.000 2.500 37 R HA 0.737 5.077 4.340 0.000 0.000 0.275 37 R C 0.409 176.715 176.300 0.009 0.000 1.051 37 R CA 0.332 56.346 56.100 -0.144 0.000 1.088 37 R CB 1.119 31.376 30.300 -0.073 0.000 1.063 37 R HN 0.440 nan 8.270 nan 0.000 0.511 38 G N 0.091 108.956 108.800 0.108 0.000 2.601 38 G HA2 0.261 4.221 3.960 0.000 0.000 0.291 38 G HA3 0.261 4.221 3.960 0.000 0.000 0.291 38 G C -1.671 173.300 174.900 0.118 0.000 1.456 38 G CA -0.648 44.558 45.100 0.177 0.000 0.804 38 G HN 0.459 nan 8.290 nan 0.000 0.499 39 E N 0.105 120.355 120.200 0.083 0.000 2.175 39 E HA 0.501 4.851 4.350 0.000 0.000 0.278 39 E C -0.260 176.363 176.600 0.039 0.000 0.969 39 E CA -0.598 55.833 56.400 0.051 0.000 0.796 39 E CB 1.789 31.509 29.700 0.034 0.000 1.104 39 E HN 0.251 nan 8.360 nan 0.000 0.395 40 V N 6.742 126.676 119.914 0.032 0.000 2.470 40 V HA 0.016 4.136 4.120 0.000 0.000 0.276 40 V C 1.018 177.116 176.094 0.007 0.000 1.040 40 V CA 0.352 62.661 62.300 0.015 0.000 1.008 40 V CB 0.661 32.494 31.823 0.017 0.000 0.990 40 V HN 0.747 nan 8.190 nan 0.000 0.477 41 L N 3.840 125.062 121.223 -0.003 0.000 2.445 41 L HA 0.596 4.936 4.340 0.000 0.000 0.207 41 L C 0.927 177.792 176.870 -0.009 0.000 1.053 41 L CA 0.670 55.507 54.840 -0.005 0.000 0.841 41 L CB -0.040 42.014 42.059 -0.009 0.000 1.074 41 L HN 0.687 nan 8.230 nan 0.000 0.479 42 A N -0.155 122.656 122.820 -0.015 0.000 2.539 42 A HA 0.761 5.081 4.320 0.000 0.000 0.296 42 A C -1.260 176.314 177.584 -0.016 0.000 1.073 42 A CA -0.408 51.620 52.037 -0.015 0.000 0.700 42 A CB 2.002 20.991 19.000 -0.020 0.000 1.296 42 A HN -0.169 nan 8.150 nan 0.000 0.405 43 V N 0.620 120.528 119.914 -0.010 0.000 2.735 43 V HA 0.728 4.848 4.120 0.000 0.000 0.310 43 V C 0.799 176.892 176.094 -0.002 0.000 1.061 43 V CA -0.156 62.141 62.300 -0.006 0.000 0.913 43 V CB 1.996 33.821 31.823 0.002 0.000 1.005 43 V HN 1.337 nan 8.190 nan 0.000 0.428 44 G N 1.571 110.373 108.800 0.003 0.000 2.476 44 G HA2 0.277 4.237 3.960 0.000 0.000 0.286 44 G HA3 0.277 4.237 3.960 0.000 0.000 0.286 44 G C 0.720 175.646 174.900 0.043 0.000 1.177 44 G CA -0.452 44.659 45.100 0.018 0.000 0.870 44 G HN 0.683 nan 8.290 nan 0.000 0.528 45 N N 0.525 119.262 118.700 0.062 0.000 2.073 45 N HA -0.113 4.627 4.740 0.000 0.000 0.199 45 N C 1.174 176.714 175.510 0.050 0.000 1.023 45 N CA 1.968 55.051 53.050 0.055 0.000 0.880 45 N CB -0.324 38.202 38.487 0.065 0.000 1.052 45 N HN 1.104 nan 8.380 nan 0.000 0.449 46 G N -0.930 107.917 108.800 0.078 0.000 2.337 46 G HA2 0.023 3.983 3.960 0.000 0.000 0.310 46 G HA3 0.023 3.983 3.960 0.000 0.000 0.310 46 G C -1.131 173.799 174.900 0.051 0.000 1.534 46 G CA -0.855 44.278 45.100 0.056 0.000 0.982 46 G HN 0.223 nan 8.290 nan 0.000 0.672 47 R N -0.009 120.516 120.500 0.042 0.000 2.500 47 R HA 0.063 4.403 4.340 0.000 0.000 0.281 47 R C 0.895 177.162 176.300 -0.056 0.000 0.953 47 R CA 0.422 56.532 56.100 0.017 0.000 1.108 47 R CB -0.016 30.296 30.300 0.020 0.000 0.901 47 R HN 0.452 nan 8.270 nan 0.000 0.410 48 I N 4.457 124.948 120.570 -0.132 0.000 3.783 48 I HA -0.025 4.145 4.170 0.000 0.000 0.310 48 I C 0.949 177.012 176.117 -0.089 0.000 1.274 48 I CA -0.192 61.012 61.300 -0.160 0.000 1.294 48 I CB 0.081 37.896 38.000 -0.309 0.000 1.051 48 I HN 0.502 nan 8.210 nan 0.000 0.435 49 L N 2.030 123.220 121.223 -0.056 0.000 2.586 49 L HA -0.201 4.139 4.340 0.000 0.000 0.307 49 L C 1.181 178.036 176.870 -0.026 0.000 1.274 49 L CA 1.053 55.874 54.840 -0.030 0.000 0.857 49 L CB -0.012 42.041 42.059 -0.011 0.000 1.099 49 L HN 0.402 nan 8.230 nan 0.000 0.525 50 E N 1.709 121.898 120.200 -0.019 0.000 2.637 50 E HA -0.364 3.986 4.350 0.000 0.000 0.265 50 E C 0.827 177.415 176.600 -0.019 0.000 1.073 50 E CA 0.656 57.047 56.400 -0.015 0.000 0.778 50 E CB -0.581 29.112 29.700 -0.011 0.000 1.362 50 E HN 0.914 nan 8.360 nan 0.000 0.413 51 N N -1.311 117.373 118.700 -0.026 0.000 3.348 51 N HA -0.286 4.454 4.740 0.000 0.000 0.192 51 N C 0.455 175.948 175.510 -0.028 0.000 0.298 51 N CA 2.872 55.906 53.050 -0.027 0.000 2.113 51 N CB -1.629 36.847 38.487 -0.019 0.000 1.347 51 N HN 0.593 nan 8.380 nan 0.000 0.389 52 G N 1.116 109.904 108.800 -0.020 0.000 2.113 52 G HA2 0.262 4.222 3.960 0.000 0.000 0.263 52 G HA3 0.262 4.222 3.960 0.000 0.000 0.263 52 G C -0.193 174.695 174.900 -0.020 0.000 0.954 52 G CA 1.253 46.343 45.100 -0.018 0.000 0.996 52 G HN 0.929 nan 8.290 nan 0.000 0.381 53 E N -0.403 119.784 120.200 -0.022 0.000 9.214 53 E HA -0.181 4.169 4.350 0.000 0.000 0.465 53 E C -0.490 176.091 176.600 -0.032 0.000 1.407 53 E CA 0.953 57.340 56.400 -0.022 0.000 2.446 53 E CB -0.591 29.100 29.700 -0.015 0.000 1.031 53 E HN 0.716 nan 8.360 nan 0.000 0.329 54 V N 1.532 121.428 119.914 -0.030 0.000 2.462 54 V HA 0.280 4.400 4.120 0.000 0.000 0.288 54 V C -0.234 175.848 176.094 -0.020 0.000 1.020 54 V CA -0.748 61.529 62.300 -0.038 0.000 0.857 54 V CB 1.339 33.132 31.823 -0.050 0.000 1.013 54 V HN 0.549 nan 8.190 nan 0.000 0.431 55 K N 5.526 125.916 120.400 -0.015 0.000 2.322 55 K HA 0.475 4.795 4.320 0.000 0.000 0.283 55 K C -2.634 173.968 176.600 0.003 0.000 1.042 55 K CA -1.357 54.927 56.287 -0.005 0.000 0.958 55 K CB 1.335 33.833 32.500 -0.002 0.000 0.984 55 K HN 0.302 nan 8.250 nan 0.000 0.473 56 P HA 0.077 nan 4.420 nan 0.000 0.271 56 P C -0.263 177.045 177.300 0.014 0.000 1.244 56 P CA -0.323 62.783 63.100 0.011 0.000 0.793 56 P CB 0.591 32.296 31.700 0.009 0.000 0.984 57 L N 0.769 122.002 121.223 0.017 0.000 2.343 57 L HA 0.243 4.582 4.340 0.000 0.000 0.275 57 L C 0.993 177.872 176.870 0.014 0.000 1.056 57 L CA -0.214 54.636 54.840 0.017 0.000 0.804 57 L CB 0.408 42.477 42.059 0.018 0.000 1.203 57 L HN 0.222 nan 8.230 nan 0.000 0.440 58 D N 0.078 120.487 120.400 0.015 0.000 2.340 58 D HA 0.018 4.658 4.640 0.000 0.000 0.220 58 D C 0.054 176.364 176.300 0.016 0.000 1.039 58 D CA 0.324 54.333 54.000 0.015 0.000 0.866 58 D CB 0.323 41.132 40.800 0.015 0.000 0.913 58 D HN 0.235 nan 8.370 nan 0.000 0.523 59 V N -0.796 119.128 119.914 0.016 0.000 2.398 59 V HA 0.438 4.558 4.120 0.000 0.000 0.286 59 V C -0.069 176.033 176.094 0.013 0.000 1.026 59 V CA -1.126 61.184 62.300 0.017 0.000 0.868 59 V CB 1.548 33.383 31.823 0.021 0.000 0.982 59 V HN -0.052 nan 8.190 nan 0.000 0.443 60 K N 3.363 123.770 120.400 0.013 0.000 2.090 60 K HA 0.665 4.985 4.320 0.000 0.000 0.249 60 K C -0.565 176.040 176.600 0.009 0.000 0.995 60 K CA -0.812 55.481 56.287 0.010 0.000 0.914 60 K CB 1.763 34.269 32.500 0.009 0.000 1.057 60 K HN 0.470 nan 8.250 nan 0.000 0.462 61 V N 1.614 121.532 119.914 0.007 0.000 2.434 61 V HA 0.168 4.288 4.120 0.000 0.000 0.281 61 V C 1.228 177.326 176.094 0.007 0.000 1.005 61 V CA 1.582 63.885 62.300 0.005 0.000 1.089 61 V CB -0.422 31.402 31.823 0.003 0.000 0.978 61 V HN 1.145 nan 8.190 nan 0.000 0.474 62 G N 3.658 112.463 108.800 0.009 0.000 2.175 62 G HA2 -0.147 3.813 3.960 0.000 0.000 0.182 62 G HA3 -0.147 3.813 3.960 0.000 0.000 0.182 62 G C -0.130 174.779 174.900 0.015 0.000 1.003 62 G CA -0.283 44.824 45.100 0.011 0.000 0.666 62 G HN 0.610 nan 8.290 nan 0.000 0.506 63 D N 0.364 120.775 120.400 0.018 0.000 2.362 63 D HA 0.473 5.113 4.640 0.000 0.000 0.242 63 D C 0.905 177.223 176.300 0.030 0.000 1.132 63 D CA 0.248 54.261 54.000 0.022 0.000 0.907 63 D CB 1.053 41.867 40.800 0.024 0.000 1.195 63 D HN 0.323 nan 8.370 nan 0.000 0.429 64 I N 1.256 121.844 120.570 0.029 0.000 2.331 64 I HA 0.243 4.413 4.170 0.000 0.000 0.292 64 I C 0.077 176.219 176.117 0.042 0.000 0.998 64 I CA -0.751 60.570 61.300 0.035 0.000 1.267 64 I CB 1.280 39.294 38.000 0.022 0.000 1.386 64 I HN 0.007 nan 8.210 nan 0.000 0.476 65 V N 4.209 124.163 119.914 0.066 0.000 2.789 65 V HA 0.610 4.730 4.120 0.000 0.000 0.311 65 V C -0.497 175.641 176.094 0.072 0.000 1.073 65 V CA -0.836 61.514 62.300 0.083 0.000 0.921 65 V CB 1.968 33.864 31.823 0.123 0.000 1.009 65 V HN 0.529 nan 8.190 nan 0.000 0.426 66 I N 5.029 125.616 120.570 0.028 0.000 2.331 66 I HA 0.587 4.757 4.170 0.000 0.000 0.292 66 I C -0.228 175.902 176.117 0.021 0.000 0.998 66 I CA -0.155 61.109 61.300 -0.061 0.000 1.267 66 I CB 1.005 38.966 38.000 -0.065 0.000 1.386 66 I HN 0.811 nan 8.210 nan 0.000 0.476 67 F N 4.559 124.510 119.950 0.003 0.000 2.618 67 F HA 0.498 5.025 4.527 -0.000 0.000 0.332 67 F C -0.353 175.451 175.800 0.006 0.000 1.061 67 F CA -1.304 56.698 58.000 0.004 0.000 0.974 67 F CB 0.900 39.902 39.000 0.003 0.000 1.310 67 F HN 0.340 nan 8.300 nan 0.000 0.491 68 N N 1.504 120.405 118.700 0.334 0.000 2.439 68 N HA 0.033 4.773 4.740 0.000 0.000 0.249 68 N C -1.349 174.394 175.510 0.389 0.000 1.003 68 N CA -0.247 52.941 53.050 0.229 0.000 0.942 68 N CB 0.529 39.098 38.487 0.136 0.000 1.115 68 N HN 0.725 nan 8.380 nan 0.000 0.505 69 D N 3.504 124.116 120.400 0.353 0.000 2.470 69 D HA 0.268 4.908 4.640 0.000 0.000 0.226 69 D C 0.121 176.527 176.300 0.176 0.000 1.196 69 D CA 0.047 54.263 54.000 0.359 0.000 0.979 69 D CB 0.240 41.256 40.800 0.360 0.000 1.059 69 D HN 0.729 nan 8.370 nan 0.000 0.515 70 G N 1.751 110.636 108.800 0.142 0.000 3.211 70 G HA2 0.036 3.996 3.960 0.000 0.000 0.167 70 G HA3 0.036 3.996 3.960 0.000 0.000 0.167 70 G C 0.383 175.356 174.900 0.121 0.000 1.212 70 G CA -0.382 44.793 45.100 0.125 0.000 0.928 70 G HN 0.381 nan 8.290 nan 0.000 0.607 71 Y N 0.969 121.282 120.300 0.022 0.000 2.163 71 Y HA 0.010 4.560 4.550 0.000 0.000 0.288 71 Y C 2.740 178.639 175.900 -0.001 0.000 1.136 71 Y CA 2.460 60.566 58.100 0.010 0.000 1.147 71 Y CB -0.474 37.991 38.460 0.008 0.000 0.987 71 Y HN 0.416 nan 8.280 nan 0.000 0.509 72 G N 0.096 108.951 108.800 0.091 0.000 2.517 72 G HA2 -0.227 3.733 3.960 0.000 0.000 0.222 72 G HA3 -0.227 3.733 3.960 0.000 0.000 0.222 72 G C 0.450 175.281 174.900 -0.114 0.000 1.109 72 G CA 1.078 46.178 45.100 0.000 0.000 0.746 72 G HN 0.199 nan 8.290 nan 0.000 0.576 73 V N 1.106 120.944 119.914 -0.127 0.000 2.583 73 V HA 0.385 4.505 4.120 0.000 0.000 0.287 73 V C -0.085 175.898 176.094 -0.185 0.000 1.051 73 V CA -0.420 61.780 62.300 -0.167 0.000 1.010 73 V CB 1.426 33.146 31.823 -0.171 0.000 0.988 73 V HN 0.138 nan 8.190 nan 0.000 0.478 74 K N 2.083 122.381 120.400 -0.170 0.000 2.385 74 K HA 0.596 4.916 4.320 0.000 0.000 0.248 74 K C -0.702 175.829 176.600 -0.115 0.000 0.955 74 K CA -0.595 55.602 56.287 -0.149 0.000 0.816 74 K CB 2.269 34.683 32.500 -0.143 0.000 1.250 74 K HN 0.552 nan 8.250 nan 0.000 0.434 75 S N 1.247 116.893 115.700 -0.090 0.000 2.437 75 S HA 0.388 4.858 4.470 0.000 0.000 0.305 75 S C -0.867 173.700 174.600 -0.055 0.000 1.109 75 S CA -0.449 57.712 58.200 -0.064 0.000 1.099 75 S CB 0.558 63.730 63.200 -0.045 0.000 1.004 75 S HN 0.379 nan 8.310 nan 0.000 0.475 76 E N 2.182 122.353 120.200 -0.048 0.000 2.433 76 E HA 0.451 4.801 4.350 0.000 0.000 0.273 76 E C -1.336 175.245 176.600 -0.030 0.000 0.950 76 E CA -0.804 55.571 56.400 -0.041 0.000 0.796 76 E CB 1.862 31.535 29.700 -0.046 0.000 1.330 76 E HN 0.411 nan 8.360 nan 0.000 0.455 77 K N 1.177 121.562 120.400 -0.026 0.000 2.483 77 K HA 0.485 4.805 4.320 0.000 0.000 0.256 77 K C -1.217 175.372 176.600 -0.018 0.000 0.961 77 K CA -0.241 56.034 56.287 -0.019 0.000 0.873 77 K CB 0.596 33.086 32.500 -0.016 0.000 1.107 77 K HN 0.267 nan 8.250 nan 0.000 0.432 78 I N 3.989 124.549 120.570 -0.017 0.000 2.382 78 I HA 0.205 4.375 4.170 0.000 0.000 0.286 78 I C -0.305 175.805 176.117 -0.012 0.000 1.002 78 I CA -0.054 61.237 61.300 -0.016 0.000 1.135 78 I CB 1.716 39.705 38.000 -0.018 0.000 1.288 78 I HN 0.754 nan 8.210 nan 0.000 0.448 79 D N 4.461 124.855 120.400 -0.010 0.000 3.059 79 D HA -0.283 4.357 4.640 0.000 0.000 0.220 79 D C 0.158 176.454 176.300 -0.007 0.000 1.169 79 D CA 0.846 54.842 54.000 -0.008 0.000 0.902 79 D CB -0.869 39.927 40.800 -0.007 0.000 1.116 79 D HN 0.884 nan 8.370 nan 0.000 0.417 80 N N 0.133 118.828 118.700 -0.008 0.000 2.806 80 N HA -0.185 4.555 4.740 0.000 0.000 0.248 80 N C -1.012 174.494 175.510 -0.005 0.000 1.081 80 N CA 1.181 54.227 53.050 -0.006 0.000 0.680 80 N CB -0.504 37.980 38.487 -0.005 0.000 0.941 80 N HN 0.460 nan 8.380 nan 0.000 0.554 81 E N 0.230 120.426 120.200 -0.007 0.000 2.292 81 E HA 0.313 4.663 4.350 0.000 0.000 0.272 81 E C -0.913 175.683 176.600 -0.007 0.000 0.881 81 E CA -0.633 55.764 56.400 -0.005 0.000 0.754 81 E CB 1.062 30.760 29.700 -0.004 0.000 1.201 81 E HN 0.043 nan 8.360 nan 0.000 0.425 82 E N 1.763 121.961 120.200 -0.003 0.000 2.265 82 E HA 0.198 4.548 4.350 0.000 0.000 0.272 82 E C -0.492 176.104 176.600 -0.007 0.000 1.067 82 E CA -0.083 56.315 56.400 -0.004 0.000 0.900 82 E CB 0.606 30.308 29.700 0.003 0.000 1.017 82 E HN 0.349 nan 8.360 nan 0.000 0.431 83 V N 0.861 120.764 119.914 -0.019 0.000 2.914 83 V HA 0.650 4.770 4.120 0.000 0.000 0.314 83 V C -0.616 175.446 176.094 -0.054 0.000 1.084 83 V CA -1.169 61.112 62.300 -0.031 0.000 0.963 83 V CB 1.868 33.671 31.823 -0.033 0.000 1.025 83 V HN 0.304 nan 8.190 nan 0.000 0.432 84 L N 3.237 124.411 121.223 -0.082 0.000 2.362 84 L HA 0.659 4.999 4.340 0.000 0.000 0.271 84 L C -0.497 176.278 176.870 -0.158 0.000 1.002 84 L CA -0.270 54.487 54.840 -0.137 0.000 0.818 84 L CB 1.858 43.790 42.059 -0.211 0.000 1.298 84 L HN 0.595 nan 8.230 nan 0.000 0.420 85 I N 4.930 125.405 120.570 -0.158 0.000 2.420 85 I HA 0.487 4.657 4.170 0.000 0.000 0.282 85 I C -0.311 175.708 176.117 -0.163 0.000 1.019 85 I CA -0.234 60.980 61.300 -0.143 0.000 1.130 85 I CB 0.936 38.870 38.000 -0.109 0.000 1.262 85 I HN 0.585 nan 8.210 nan 0.000 0.454 86 M N 4.408 123.903 119.600 -0.175 0.000 2.658 86 M HA 0.634 5.114 4.480 0.000 0.000 0.295 86 M C -0.649 175.591 176.300 -0.100 0.000 1.248 86 M CA -0.482 54.726 55.300 -0.153 0.000 0.843 86 M CB 2.092 34.559 32.600 -0.222 0.000 1.749 86 M HN 0.413 nan 8.290 nan 0.000 0.464 87 S N -0.224 115.440 115.700 -0.060 0.000 2.652 87 S HA 0.236 4.706 4.470 0.000 0.000 0.270 87 S C 0.718 175.309 174.600 -0.015 0.000 1.243 87 S CA -0.051 58.132 58.200 -0.027 0.000 0.999 87 S CB 1.466 64.665 63.200 -0.003 0.000 0.973 87 S HN 0.889 nan 8.310 nan 0.000 0.544 88 E N 1.077 121.278 120.200 0.001 0.000 2.171 88 E HA -0.167 4.183 4.350 0.000 0.000 0.197 88 E C 1.691 178.305 176.600 0.024 0.000 0.997 88 E CA 1.473 57.881 56.400 0.014 0.000 0.810 88 E CB -0.383 29.328 29.700 0.019 0.000 0.738 88 E HN 0.794 nan 8.360 nan 0.000 0.467 89 S N 1.041 116.756 115.700 0.024 0.000 2.420 89 S HA -0.175 4.295 4.470 0.000 0.000 0.237 89 S C 1.250 175.876 174.600 0.042 0.000 1.023 89 S CA 1.373 59.592 58.200 0.032 0.000 0.991 89 S CB -0.125 63.093 63.200 0.031 0.000 0.792 89 S HN 0.346 nan 8.310 nan 0.000 0.488 90 D N 0.526 120.951 120.400 0.040 0.000 2.346 90 D HA 0.203 4.843 4.640 0.000 0.000 0.206 90 D C 0.406 176.775 176.300 0.116 0.000 1.001 90 D CA 0.209 54.250 54.000 0.068 0.000 0.871 90 D CB 0.139 40.960 40.800 0.034 0.000 0.943 90 D HN 0.377 nan 8.370 nan 0.000 0.518 91 I N 1.814 122.439 120.570 0.090 0.000 2.416 91 I HA 0.042 4.212 4.170 0.000 0.000 0.288 91 I C 1.433 177.605 176.117 0.091 0.000 1.051 91 I CA -0.161 61.212 61.300 0.122 0.000 1.375 91 I CB 1.404 39.455 38.000 0.085 0.000 1.407 91 I HN -0.223 nan 8.210 nan 0.000 0.516 92 L N 5.996 127.276 121.223 0.094 0.000 2.388 92 L HA 0.444 4.784 4.340 0.000 0.000 0.209 92 L C 0.809 177.703 176.870 0.040 0.000 1.061 92 L CA 0.243 55.117 54.840 0.057 0.000 0.834 92 L CB -0.080 42.006 42.059 0.045 0.000 1.029 92 L HN 0.735 nan 8.230 nan 0.000 0.473 93 A N -0.248 122.597 122.820 0.041 0.000 2.581 93 A HA 0.747 5.067 4.320 0.000 0.000 0.290 93 A C -1.613 175.989 177.584 0.031 0.000 1.119 93 A CA -0.437 51.617 52.037 0.028 0.000 0.670 93 A CB 1.285 20.293 19.000 0.014 0.000 1.280 93 A HN -0.018 nan 8.150 nan 0.000 0.425 94 I N 0.654 121.238 120.570 0.023 0.000 2.465 94 I HA 0.427 4.597 4.170 0.000 0.000 0.291 94 I C -0.808 175.317 176.117 0.013 0.000 1.014 94 I CA -1.049 60.265 61.300 0.022 0.000 1.093 94 I CB 2.130 40.143 38.000 0.022 0.000 1.267 94 I HN 0.331 nan 8.210 nan 0.000 0.431 95 V N 6.209 126.130 119.914 0.011 0.000 2.408 95 V HA 0.290 4.410 4.120 0.000 0.000 0.267 95 V C 0.164 176.262 176.094 0.007 0.000 1.047 95 V CA -0.169 62.134 62.300 0.005 0.000 0.937 95 V CB 0.554 32.377 31.823 0.000 0.000 0.999 95 V HN 0.802 nan 8.190 nan 0.000 0.472 96 E N 3.283 123.486 120.200 0.005 0.000 2.698 96 E HA 0.843 5.193 4.350 0.000 0.000 0.185 96 E C 0.362 176.964 176.600 0.003 0.000 0.702 96 E CA -0.466 55.938 56.400 0.005 0.000 1.104 96 E CB 0.690 30.394 29.700 0.006 0.000 1.831 96 E HN 0.907 nan 8.360 nan 0.000 0.370 97 A N 0.000 122.822 122.820 0.003 0.000 2.254 97 A HA 0.000 4.320 4.320 0.000 0.000 0.244 97 A CA 0.000 52.038 52.037 0.002 0.000 0.836 97 A CB 0.000 19.001 19.000 0.001 0.000 0.831 97 A HN 0.000 nan 8.150 nan 0.000 0.486