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_R 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 1.693 120.387 118.700 -0.010 0.000 2.538 2 N HA 0.819 5.559 4.740 0.000 0.000 0.292 2 N C -1.019 174.482 175.510 -0.015 0.000 1.262 2 N CA -0.310 52.733 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 0.718 nan 8.380 nan 0.000 0.598 3 I N -2.116 118.443 120.570 -0.018 0.000 2.603 3 I HA 0.492 4.662 4.170 0.000 0.000 0.300 3 I C -0.002 176.101 176.117 -0.024 0.000 1.017 3 I CA -0.869 60.417 61.300 -0.024 0.000 1.098 3 I CB 1.405 39.388 38.000 -0.029 0.000 1.279 3 I HN 0.551 nan 8.210 nan 0.000 0.437 4 R N 4.939 125.422 120.500 -0.028 0.000 2.407 4 R HA 0.558 4.898 4.340 0.000 0.000 0.298 4 R C -2.645 173.630 176.300 -0.041 0.000 1.166 4 R CA -1.562 54.521 56.100 -0.028 0.000 1.006 4 R CB 0.715 31.003 30.300 -0.021 0.000 1.145 4 R HN 0.527 nan 8.270 nan 0.000 0.538 5 P HA 0.022 nan 4.420 nan 0.000 0.271 5 P C -0.660 176.587 177.300 -0.088 0.000 1.218 5 P CA -0.351 62.709 63.100 -0.068 0.000 0.780 5 P CB 0.862 32.528 31.700 -0.057 0.000 0.901 6 L N 5.034 126.162 121.223 -0.158 0.000 2.352 6 L HA 0.149 4.489 4.340 0.000 0.000 0.272 6 L C -0.032 176.547 176.870 -0.485 0.000 1.109 6 L CA -0.179 54.483 54.840 -0.297 0.000 0.952 6 L CB -1.661 40.182 42.059 -0.359 0.000 1.314 6 L HN 0.793 nan 8.230 nan 0.000 0.427 7 H N 1.633 120.696 119.070 -0.011 0.000 2.839 7 H HA -0.271 4.285 4.556 0.000 0.000 0.260 7 H C 0.650 175.973 175.328 -0.009 0.000 0.699 7 H CA 0.910 56.953 56.048 -0.008 0.000 0.823 7 H CB -1.075 28.684 29.762 -0.006 0.000 1.403 7 H HN 0.867 nan 8.280 nan 0.000 0.266 8 D N -0.320 120.161 120.400 0.135 0.000 2.235 8 D HA -0.265 4.375 4.640 0.000 0.000 0.173 8 D C -0.076 176.238 176.300 0.024 0.000 1.522 8 D CA 1.633 55.685 54.000 0.087 0.000 1.559 8 D CB -0.510 40.371 40.800 0.136 0.000 1.362 8 D HN 0.833 nan 8.370 nan 0.000 0.511 9 R N 0.243 120.733 120.500 -0.015 0.000 2.543 9 R HA 0.545 4.885 4.340 0.000 0.000 0.277 9 R C -0.304 175.970 176.300 -0.043 0.000 1.074 9 R CA -0.210 55.862 56.100 -0.047 0.000 1.076 9 R CB 1.167 31.416 30.300 -0.084 0.000 0.993 9 R HN 0.168 nan 8.270 nan 0.000 0.459 10 V N 4.405 124.286 119.914 -0.055 0.000 2.588 10 V HA 0.446 4.566 4.120 0.000 0.000 0.304 10 V C 0.436 176.485 176.094 -0.076 0.000 1.042 10 V CA -0.760 61.509 62.300 -0.053 0.000 0.877 10 V CB 2.152 33.950 31.823 -0.042 0.000 0.996 10 V HN 0.563 nan 8.190 nan 0.000 0.425 11 I N 5.418 125.951 120.570 -0.061 0.000 2.312 11 I HA 0.537 4.707 4.170 0.000 0.000 0.290 11 I C -0.108 175.976 176.117 -0.056 0.000 1.008 11 I CA -0.426 60.834 61.300 -0.066 0.000 1.226 11 I CB 1.523 39.492 38.000 -0.052 0.000 1.371 11 I HN 0.607 nan 8.210 nan 0.000 0.468 12 V N 4.055 123.924 119.914 -0.076 0.000 3.126 12 V HA 0.702 4.822 4.120 0.000 0.000 0.314 12 V C -0.844 175.233 176.094 -0.027 0.000 1.138 12 V CA -0.868 61.404 62.300 -0.046 0.000 1.034 12 V CB 2.083 33.872 31.823 -0.056 0.000 1.075 12 V HN 0.783 nan 8.190 nan 0.000 0.442 13 K N 1.802 122.213 120.400 0.018 0.000 2.378 13 K HA 0.633 4.953 4.320 0.000 0.000 0.252 13 K C -0.544 176.106 176.600 0.084 0.000 0.931 13 K CA -0.876 55.431 56.287 0.034 0.000 0.794 13 K CB 2.691 35.204 32.500 0.021 0.000 1.181 13 K HN 0.815 nan 8.250 nan 0.000 0.425 14 R N 1.874 122.431 120.500 0.095 0.000 2.726 14 R HA 0.202 4.542 4.340 0.000 0.000 0.272 14 R C -0.176 176.169 176.300 0.075 0.000 1.097 14 R CA -0.015 56.164 56.100 0.132 0.000 1.198 14 R CB 0.790 31.169 30.300 0.132 0.000 1.114 14 R HN 0.676 nan 8.270 nan 0.000 0.550 15 K N 0.698 121.132 120.400 0.057 0.000 2.270 15 K HA 0.223 4.543 4.320 0.000 0.000 0.248 15 K C -0.749 175.858 176.600 0.013 0.000 1.076 15 K CA -0.886 55.417 56.287 0.026 0.000 0.957 15 K CB 0.462 32.970 32.500 0.014 0.000 1.400 15 K HN 0.412 nan 8.250 nan 0.000 0.573 16 E N 2.062 122.264 120.200 0.003 0.000 2.265 16 E HA 0.056 4.406 4.350 0.000 0.000 0.272 16 E C -0.600 175.997 176.600 -0.006 0.000 1.067 16 E CA -0.019 56.381 56.400 -0.000 0.000 0.900 16 E CB 0.461 30.160 29.700 -0.002 0.000 1.017 16 E HN 0.206 nan 8.360 nan 0.000 0.431 17 V N 4.994 124.907 119.914 -0.002 0.000 2.416 17 V HA -0.114 4.006 4.120 0.000 0.000 0.260 17 V C 0.787 176.877 176.094 -0.007 0.000 1.018 17 V CA 0.623 62.921 62.300 -0.004 0.000 1.120 17 V CB -1.360 30.465 31.823 0.002 0.000 1.081 17 V HN 0.774 nan 8.190 nan 0.000 0.474 18 E N 2.119 122.312 120.200 -0.013 0.000 2.291 18 E HA -0.167 4.183 4.350 0.000 0.000 0.181 18 E C 0.343 176.937 176.600 -0.010 0.000 1.480 18 E CA 0.382 56.774 56.400 -0.013 0.000 0.674 18 E CB -0.728 28.966 29.700 -0.010 0.000 1.108 18 E HN 0.840 nan 8.360 nan 0.000 0.357 19 T N 2.055 116.603 114.554 -0.011 0.000 2.822 19 T HA -0.021 4.329 4.350 0.000 0.000 0.288 19 T C 0.566 175.261 174.700 -0.007 0.000 0.991 19 T CA 0.126 62.222 62.100 -0.008 0.000 1.176 19 T CB 0.326 69.189 68.868 -0.009 0.000 0.951 19 T HN 0.106 nan 8.240 nan 0.000 0.526 20 K N 3.197 123.594 120.400 -0.005 0.000 2.054 20 K HA 0.140 4.460 4.320 0.000 0.000 0.242 20 K C 1.032 177.629 176.600 -0.005 0.000 1.157 20 K CA -0.127 56.157 56.287 -0.005 0.000 1.079 20 K CB -0.174 32.323 32.500 -0.004 0.000 1.331 20 K HN 0.721 nan 8.250 nan 0.000 0.317 21 S N -0.376 115.321 115.700 -0.006 0.000 2.597 21 S HA 0.183 4.653 4.470 0.000 0.000 0.275 21 S C 0.742 175.339 174.600 -0.006 0.000 1.040 21 S CA -0.178 58.018 58.200 -0.006 0.000 1.187 21 S CB -0.041 63.156 63.200 -0.006 0.000 0.988 21 S HN 0.347 nan 8.310 nan 0.000 0.490 22 A N 1.505 124.320 122.820 -0.008 0.000 2.555 22 A HA 0.497 4.817 4.320 0.000 0.000 0.233 22 A C 1.690 179.270 177.584 -0.007 0.000 1.060 22 A CA 0.855 52.887 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 1.963 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 0.131 4.091 3.960 0.000 0.000 0.261 23 G HA3 0.131 4.091 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 1.115 46.211 45.100 -0.006 0.000 0.632 23 G HN 2.995 nan 8.290 nan 0.000 0.533 24 G N -0.438 108.359 108.800 -0.005 0.000 2.344 24 G HA2 -0.092 3.868 3.960 0.000 0.000 0.215 24 G HA3 -0.092 3.868 3.960 0.000 0.000 0.215 24 G C 0.927 175.825 174.900 -0.004 0.000 1.293 24 G CA 0.314 45.412 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 0.135 4.305 4.170 0.000 0.000 0.264 25 I C 1.107 177.223 176.117 -0.003 0.000 1.179 25 I CA 0.265 61.563 61.300 -0.003 0.000 1.480 25 I CB 0.116 38.114 38.000 -0.002 0.000 1.111 25 I HN 0.126 nan 8.210 nan 0.000 0.441 26 V N 3.063 122.975 119.914 -0.003 0.000 2.540 26 V HA -0.117 4.003 4.120 0.000 0.000 0.297 26 V C 0.575 176.667 176.094 -0.004 0.000 1.024 26 V CA 0.054 62.352 62.300 -0.003 0.000 1.105 26 V CB 0.814 32.635 31.823 -0.003 0.000 0.938 26 V HN 0.193 nan 8.190 nan 0.000 0.482 27 L N 5.201 126.422 121.223 -0.003 0.000 2.873 27 L HA 0.135 4.475 4.340 0.000 0.000 0.236 27 L C 1.412 178.280 176.870 -0.003 0.000 1.375 27 L CA 0.553 55.391 54.840 -0.003 0.000 1.239 27 L CB -0.378 41.680 42.059 -0.002 0.000 1.603 27 L HN 0.919 nan 8.230 nan 0.000 0.430 28 T N 0.243 114.794 114.554 -0.004 0.000 2.397 28 T HA -0.029 4.321 4.350 0.000 0.000 0.222 28 T C 1.039 175.736 174.700 -0.004 0.000 1.150 28 T CA 0.299 62.396 62.100 -0.004 0.000 2.243 28 T CB -0.721 68.144 68.868 -0.006 0.000 1.078 28 T HN 0.620 nan 8.240 nan 0.000 0.436 29 G N 4.302 113.100 108.800 -0.003 0.000 2.554 29 G HA2 0.273 4.233 3.960 0.000 0.000 0.238 29 G HA3 0.273 4.233 3.960 0.000 0.000 0.238 29 G C 0.219 175.118 174.900 -0.003 0.000 1.259 29 G CA -0.627 44.472 45.100 -0.002 0.000 0.843 29 G HN 0.816 nan 8.290 nan 0.000 0.582 30 S N 0.077 115.776 115.700 -0.002 0.000 2.673 30 S HA 0.210 4.680 4.470 0.000 0.000 0.308 30 S C 1.252 175.851 174.600 -0.002 0.000 1.246 30 S CA 0.264 58.463 58.200 -0.002 0.000 1.077 30 S CB 0.303 63.502 63.200 -0.001 0.000 0.814 30 S HN 1.014 nan 8.310 nan 0.000 0.503 31 A N 4.316 127.135 122.820 -0.003 0.000 2.462 31 A HA 0.613 4.933 4.320 0.000 0.000 0.261 31 A C 1.018 178.601 177.584 -0.001 0.000 1.323 31 A CA 0.311 52.346 52.037 -0.002 0.000 0.913 31 A CB -0.818 18.180 19.000 -0.003 0.000 1.028 31 A HN 1.946 nan 8.150 nan 0.000 0.511 32 A N -1.947 120.874 122.820 0.000 0.000 2.815 32 A HA 0.205 4.525 4.320 0.000 0.000 0.292 32 A C 0.513 178.098 177.584 0.002 0.000 1.457 32 A CA 1.003 53.041 52.037 0.002 0.000 0.735 32 A CB -1.918 17.084 19.000 0.003 0.000 1.056 32 A HN 2.267 nan 8.150 nan 0.000 0.474 33 A N -0.909 121.910 122.820 -0.000 0.000 2.483 33 A HA 0.954 5.274 4.320 0.000 0.000 0.286 33 A C -0.088 177.495 177.584 -0.003 0.000 1.207 33 A CA 0.144 52.179 52.037 -0.003 0.000 0.764 33 A CB 1.061 20.057 19.000 -0.008 0.000 1.341 33 A HN 0.987 nan 8.150 nan 0.000 0.428 34 K N -0.774 119.622 120.400 -0.007 0.000 2.158 34 K HA 0.767 5.087 4.320 0.000 0.000 0.243 34 K C -0.300 176.283 176.600 -0.029 0.000 1.079 34 K CA -0.112 56.171 56.287 -0.007 0.000 0.920 34 K CB 1.702 34.208 32.500 0.009 0.000 1.400 34 K HN 0.803 nan 8.250 nan 0.000 0.561 35 S N -1.403 114.273 115.700 -0.039 0.000 2.568 35 S HA 0.423 4.893 4.470 0.000 0.000 0.293 35 S C -0.127 174.359 174.600 -0.190 0.000 1.089 35 S CA -0.307 57.842 58.200 -0.085 0.000 0.945 35 S CB 1.181 64.348 63.200 -0.054 0.000 1.077 35 S HN 0.643 nan 8.310 nan 0.000 0.485 36 T N 0.903 115.273 114.554 -0.308 0.000 3.010 36 T HA 0.389 4.739 4.350 0.000 0.000 0.257 36 T C 0.529 174.779 174.700 -0.750 0.000 1.020 36 T CA -0.211 61.479 62.100 -0.684 0.000 0.938 36 T CB -0.006 68.567 68.868 -0.493 0.000 1.049 36 T HN 0.439 nan 8.240 nan 0.000 0.522 37 R N 0.951 121.257 120.500 -0.324 0.000 2.500 37 R HA 0.735 5.075 4.340 0.000 0.000 0.275 37 R C 0.412 176.713 176.300 0.001 0.000 1.051 37 R CA 0.334 56.344 56.100 -0.150 0.000 1.088 37 R CB 1.103 31.358 30.300 -0.075 0.000 1.063 37 R HN 0.440 nan 8.270 nan 0.000 0.511 38 G N 0.073 108.936 108.800 0.104 0.000 2.601 38 G HA2 0.262 4.222 3.960 0.000 0.000 0.291 38 G HA3 0.262 4.222 3.960 0.000 0.000 0.291 38 G C -1.665 173.306 174.900 0.118 0.000 1.456 38 G CA -0.647 44.558 45.100 0.175 0.000 0.804 38 G HN 0.459 nan 8.290 nan 0.000 0.499 39 E N 0.144 120.394 120.200 0.083 0.000 2.156 39 E HA 0.494 4.844 4.350 0.000 0.000 0.279 39 E C -0.247 176.377 176.600 0.040 0.000 0.965 39 E CA -0.586 55.845 56.400 0.052 0.000 0.789 39 E CB 1.747 31.467 29.700 0.034 0.000 1.098 39 E HN 0.248 nan 8.360 nan 0.000 0.397 40 V N 6.776 126.709 119.914 0.033 0.000 2.470 40 V HA 0.013 4.133 4.120 0.000 0.000 0.276 40 V C 1.025 177.123 176.094 0.007 0.000 1.040 40 V CA 0.354 62.664 62.300 0.016 0.000 1.008 40 V CB 0.665 32.499 31.823 0.017 0.000 0.990 40 V HN 0.749 nan 8.190 nan 0.000 0.477 41 L N 3.834 125.055 121.223 -0.003 0.000 2.445 41 L HA 0.599 4.939 4.340 0.000 0.000 0.207 41 L C 0.921 177.786 176.870 -0.008 0.000 1.053 41 L CA 0.679 55.516 54.840 -0.005 0.000 0.841 41 L CB -0.039 42.015 42.059 -0.008 0.000 1.074 41 L HN 0.690 nan 8.230 nan 0.000 0.479 42 A N -0.204 122.607 122.820 -0.014 0.000 2.539 42 A HA 0.769 5.089 4.320 0.000 0.000 0.296 42 A C -1.286 176.289 177.584 -0.016 0.000 1.073 42 A CA -0.417 51.612 52.037 -0.015 0.000 0.700 42 A CB 2.012 21.000 19.000 -0.019 0.000 1.296 42 A HN -0.174 nan 8.150 nan 0.000 0.405 43 V N 0.465 120.373 119.914 -0.010 0.000 2.789 43 V HA 0.729 4.849 4.120 0.000 0.000 0.311 43 V C 0.760 176.853 176.094 -0.002 0.000 1.073 43 V CA -0.150 62.147 62.300 -0.005 0.000 0.921 43 V CB 2.011 33.835 31.823 0.002 0.000 1.009 43 V HN 1.360 nan 8.190 nan 0.000 0.426 44 G N 1.490 110.292 108.800 0.003 0.000 2.451 44 G HA2 0.291 4.251 3.960 0.000 0.000 0.303 44 G HA3 0.291 4.251 3.960 0.000 0.000 0.303 44 G C 0.708 175.634 174.900 0.043 0.000 1.166 44 G CA -0.463 44.648 45.100 0.019 0.000 0.884 44 G HN 0.679 nan 8.290 nan 0.000 0.514 45 N N 0.506 119.244 118.700 0.063 0.000 2.073 45 N HA -0.114 4.626 4.740 0.000 0.000 0.199 45 N C 1.180 176.720 175.510 0.049 0.000 1.023 45 N CA 1.967 55.050 53.050 0.055 0.000 0.880 45 N CB -0.318 38.208 38.487 0.064 0.000 1.052 45 N HN 1.130 nan 8.380 nan 0.000 0.449 46 G N -0.869 107.977 108.800 0.077 0.000 2.321 46 G HA2 0.004 3.964 3.960 0.000 0.000 0.339 46 G HA3 0.004 3.964 3.960 0.000 0.000 0.339 46 G C -1.103 173.826 174.900 0.048 0.000 1.518 46 G CA -0.848 44.285 45.100 0.055 0.000 0.994 46 G HN 0.227 nan 8.290 nan 0.000 0.668 47 R N 0.048 120.573 120.500 0.040 0.000 2.500 47 R HA 0.060 4.400 4.340 0.000 0.000 0.281 47 R C 0.943 177.210 176.300 -0.056 0.000 0.953 47 R CA 0.419 56.529 56.100 0.016 0.000 1.108 47 R CB -0.019 30.293 30.300 0.019 0.000 0.901 47 R HN 0.455 nan 8.270 nan 0.000 0.410 48 I N 4.463 124.953 120.570 -0.133 0.000 3.783 48 I HA -0.031 4.139 4.170 0.000 0.000 0.310 48 I C 0.962 177.025 176.117 -0.089 0.000 1.274 48 I CA -0.175 61.029 61.300 -0.160 0.000 1.294 48 I CB 0.070 37.886 38.000 -0.307 0.000 1.051 48 I HN 0.505 nan 8.210 nan 0.000 0.435 49 L N 2.024 123.213 121.223 -0.056 0.000 2.586 49 L HA -0.202 4.138 4.340 0.000 0.000 0.307 49 L C 1.174 178.028 176.870 -0.026 0.000 1.274 49 L CA 1.046 55.868 54.840 -0.030 0.000 0.857 49 L CB -0.015 42.038 42.059 -0.011 0.000 1.099 49 L HN 0.401 nan 8.230 nan 0.000 0.525 50 E N 1.740 121.929 120.200 -0.019 0.000 2.694 50 E HA -0.362 3.988 4.350 0.000 0.000 0.272 50 E C 0.822 177.411 176.600 -0.019 0.000 1.040 50 E CA 0.650 57.041 56.400 -0.015 0.000 0.809 50 E CB -0.581 29.112 29.700 -0.011 0.000 1.389 50 E HN 0.916 nan 8.360 nan 0.000 0.413 51 N N -1.307 117.378 118.700 -0.026 0.000 3.348 51 N HA -0.286 4.454 4.740 0.000 0.000 0.192 51 N C 0.454 175.947 175.510 -0.028 0.000 0.298 51 N CA 2.874 55.908 53.050 -0.027 0.000 2.113 51 N CB -1.630 36.846 38.487 -0.019 0.000 1.347 51 N HN 0.599 nan 8.380 nan 0.000 0.389 52 G N 1.122 109.910 108.800 -0.020 0.000 2.113 52 G HA2 0.261 4.221 3.960 0.000 0.000 0.263 52 G HA3 0.261 4.221 3.960 0.000 0.000 0.263 52 G C -0.197 174.691 174.900 -0.020 0.000 0.954 52 G CA 1.262 46.352 45.100 -0.018 0.000 0.996 52 G HN 0.930 nan 8.290 nan 0.000 0.381 53 E N -0.408 119.779 120.200 -0.022 0.000 9.129 53 E HA -0.180 4.170 4.350 0.000 0.000 0.468 53 E C -0.496 176.085 176.600 -0.032 0.000 1.365 53 E CA 0.942 57.329 56.400 -0.022 0.000 2.372 53 E CB -0.588 29.103 29.700 -0.015 0.000 1.025 53 E HN 0.712 nan 8.360 nan 0.000 0.292 54 V N 1.560 121.456 119.914 -0.030 0.000 2.462 54 V HA 0.277 4.397 4.120 0.000 0.000 0.288 54 V C -0.251 175.830 176.094 -0.020 0.000 1.020 54 V CA -0.748 61.529 62.300 -0.038 0.000 0.857 54 V CB 1.359 33.152 31.823 -0.050 0.000 1.013 54 V HN 0.551 nan 8.190 nan 0.000 0.431 55 K N 5.570 125.961 120.400 -0.016 0.000 2.322 55 K HA 0.467 4.787 4.320 0.000 0.000 0.283 55 K C -2.641 173.961 176.600 0.003 0.000 1.042 55 K CA -1.351 54.933 56.287 -0.005 0.000 0.958 55 K CB 1.318 33.817 32.500 -0.002 0.000 0.984 55 K HN 0.299 nan 8.250 nan 0.000 0.473 56 P HA 0.080 nan 4.420 nan 0.000 0.271 56 P C -0.251 177.057 177.300 0.014 0.000 1.244 56 P CA -0.327 62.780 63.100 0.011 0.000 0.793 56 P CB 0.593 32.298 31.700 0.009 0.000 0.984 57 L N 0.804 122.037 121.223 0.016 0.000 2.343 57 L HA 0.241 4.581 4.340 0.000 0.000 0.275 57 L C 0.990 177.869 176.870 0.014 0.000 1.056 57 L CA -0.217 54.633 54.840 0.017 0.000 0.804 57 L CB 0.396 42.465 42.059 0.018 0.000 1.203 57 L HN 0.222 nan 8.230 nan 0.000 0.440 58 D N 0.094 120.503 120.400 0.015 0.000 2.340 58 D HA 0.018 4.658 4.640 0.000 0.000 0.220 58 D C 0.058 176.367 176.300 0.016 0.000 1.039 58 D CA 0.329 54.338 54.000 0.015 0.000 0.866 58 D CB 0.311 41.120 40.800 0.015 0.000 0.913 58 D HN 0.235 nan 8.370 nan 0.000 0.523 59 V N -0.831 119.093 119.914 0.016 0.000 2.435 59 V HA 0.439 4.559 4.120 0.000 0.000 0.290 59 V C -0.070 176.032 176.094 0.013 0.000 1.030 59 V CA -1.133 61.177 62.300 0.017 0.000 0.881 59 V CB 1.569 33.405 31.823 0.021 0.000 0.983 59 V HN -0.051 nan 8.190 nan 0.000 0.445 60 K N 3.359 123.767 120.400 0.013 0.000 2.090 60 K HA 0.663 4.983 4.320 0.000 0.000 0.249 60 K C -0.559 176.047 176.600 0.010 0.000 0.995 60 K CA -0.807 55.486 56.287 0.010 0.000 0.914 60 K CB 1.753 34.258 32.500 0.009 0.000 1.057 60 K HN 0.472 nan 8.250 nan 0.000 0.462 61 V N 1.600 121.518 119.914 0.007 0.000 2.434 61 V HA 0.167 4.287 4.120 0.000 0.000 0.281 61 V C 1.224 177.322 176.094 0.007 0.000 1.005 61 V CA 1.579 63.882 62.300 0.006 0.000 1.089 61 V CB -0.417 31.408 31.823 0.003 0.000 0.978 61 V HN 1.142 nan 8.190 nan 0.000 0.474 62 G N 3.643 112.449 108.800 0.010 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 -0.140 174.769 174.900 0.015 0.000 1.003 62 G CA -0.284 44.823 45.100 0.011 0.000 0.666 62 G HN 0.612 nan 8.290 nan 0.000 0.506 63 D N 0.326 120.737 120.400 0.018 0.000 2.362 63 D HA 0.477 5.117 4.640 0.000 0.000 0.242 63 D C 0.910 177.228 176.300 0.030 0.000 1.132 63 D CA 0.235 54.249 54.000 0.022 0.000 0.907 63 D CB 1.057 41.872 40.800 0.024 0.000 1.195 63 D HN 0.320 nan 8.370 nan 0.000 0.429 64 I N 1.236 121.823 120.570 0.029 0.000 2.331 64 I HA 0.246 4.416 4.170 0.000 0.000 0.292 64 I C 0.056 176.198 176.117 0.041 0.000 0.998 64 I CA -0.750 60.571 61.300 0.034 0.000 1.267 64 I CB 1.275 39.288 38.000 0.022 0.000 1.386 64 I HN 0.005 nan 8.210 nan 0.000 0.476 65 V N 4.210 124.163 119.914 0.065 0.000 2.789 65 V HA 0.608 4.728 4.120 0.000 0.000 0.311 65 V C -0.505 175.632 176.094 0.072 0.000 1.073 65 V CA -0.830 61.519 62.300 0.082 0.000 0.921 65 V CB 1.955 33.851 31.823 0.122 0.000 1.009 65 V HN 0.531 nan 8.190 nan 0.000 0.426 66 I N 5.130 125.718 120.570 0.029 0.000 2.331 66 I HA 0.583 4.753 4.170 0.000 0.000 0.292 66 I C -0.212 175.920 176.117 0.024 0.000 0.998 66 I CA -0.154 61.111 61.300 -0.058 0.000 1.267 66 I CB 0.990 38.952 38.000 -0.063 0.000 1.386 66 I HN 0.811 nan 8.210 nan 0.000 0.476 67 F N 4.630 124.582 119.950 0.003 0.000 2.618 67 F HA 0.499 5.026 4.527 0.000 0.000 0.332 67 F C -0.343 175.461 175.800 0.006 0.000 1.061 67 F CA -1.305 56.698 58.000 0.005 0.000 0.974 67 F CB 0.893 39.895 39.000 0.003 0.000 1.310 67 F HN 0.340 nan 8.300 nan 0.000 0.491 68 N N 1.516 120.419 118.700 0.338 0.000 2.439 68 N HA 0.032 4.772 4.740 0.000 0.000 0.249 68 N C -1.344 174.403 175.510 0.395 0.000 1.003 68 N CA -0.251 52.938 53.050 0.231 0.000 0.942 68 N CB 0.525 39.094 38.487 0.137 0.000 1.115 68 N HN 0.726 nan 8.380 nan 0.000 0.505 69 D N 3.493 124.110 120.400 0.360 0.000 2.435 69 D HA 0.260 4.900 4.640 0.000 0.000 0.230 69 D C 0.123 176.529 176.300 0.177 0.000 1.215 69 D CA 0.071 54.287 54.000 0.360 0.000 0.947 69 D CB 0.236 41.252 40.800 0.360 0.000 1.048 69 D HN 0.728 nan 8.370 nan 0.000 0.512 70 G N 1.752 110.637 108.800 0.142 0.000 3.212 70 G HA2 0.037 3.997 3.960 0.000 0.000 0.188 70 G HA3 0.037 3.997 3.960 0.000 0.000 0.188 70 G C 0.399 175.371 174.900 0.121 0.000 1.254 70 G CA -0.394 44.782 45.100 0.126 0.000 0.957 70 G HN 0.384 nan 8.290 nan 0.000 0.596 71 Y N 0.948 121.262 120.300 0.022 0.000 2.200 71 Y HA -0.002 4.548 4.550 0.000 0.000 0.290 71 Y C 2.734 178.633 175.900 -0.002 0.000 1.137 71 Y CA 2.473 60.578 58.100 0.010 0.000 1.163 71 Y CB -0.452 38.013 38.460 0.008 0.000 0.988 71 Y HN 0.419 nan 8.280 nan 0.000 0.518 72 G N 0.067 108.923 108.800 0.093 0.000 2.507 72 G HA2 -0.224 3.736 3.960 0.000 0.000 0.221 72 G HA3 -0.224 3.736 3.960 0.000 0.000 0.221 72 G C 0.457 175.290 174.900 -0.111 0.000 1.119 72 G CA 1.073 46.175 45.100 0.003 0.000 0.751 72 G HN 0.198 nan 8.290 nan 0.000 0.574 73 V N 1.028 120.867 119.914 -0.126 0.000 2.649 73 V HA 0.392 4.512 4.120 0.000 0.000 0.292 73 V C -0.084 175.900 176.094 -0.184 0.000 1.055 73 V CA -0.429 61.771 62.300 -0.168 0.000 1.023 73 V CB 1.444 33.160 31.823 -0.178 0.000 0.992 73 V HN 0.132 nan 8.190 nan 0.000 0.480 74 K N 1.991 122.289 120.400 -0.169 0.000 2.385 74 K HA 0.590 4.910 4.320 0.000 0.000 0.248 74 K C -0.711 175.820 176.600 -0.115 0.000 0.955 74 K CA -0.591 55.607 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 0.558 nan 8.250 nan 0.000 0.434 75 S N 1.279 116.926 115.700 -0.090 0.000 2.437 75 S HA 0.385 4.855 4.470 0.000 0.000 0.305 75 S C -0.863 173.704 174.600 -0.055 0.000 1.109 75 S CA -0.445 57.716 58.200 -0.064 0.000 1.099 75 S CB 0.544 63.717 63.200 -0.045 0.000 1.004 75 S HN 0.373 nan 8.310 nan 0.000 0.475 76 E N 2.207 122.378 120.200 -0.048 0.000 2.433 76 E HA 0.444 4.794 4.350 0.000 0.000 0.273 76 E C -1.334 175.248 176.600 -0.030 0.000 0.950 76 E CA -0.802 55.574 56.400 -0.040 0.000 0.796 76 E CB 1.876 31.548 29.700 -0.046 0.000 1.330 76 E HN 0.411 nan 8.360 nan 0.000 0.455 77 K N 1.220 121.605 120.400 -0.025 0.000 2.483 77 K HA 0.480 4.800 4.320 0.000 0.000 0.256 77 K C -1.203 175.386 176.600 -0.018 0.000 0.961 77 K CA -0.246 56.030 56.287 -0.019 0.000 0.873 77 K CB 0.573 33.064 32.500 -0.015 0.000 1.107 77 K HN 0.266 nan 8.250 nan 0.000 0.432 78 I N 4.028 124.588 120.570 -0.017 0.000 2.382 78 I HA 0.204 4.374 4.170 0.000 0.000 0.286 78 I C -0.299 175.811 176.117 -0.011 0.000 1.002 78 I CA -0.035 61.256 61.300 -0.015 0.000 1.135 78 I CB 1.688 39.678 38.000 -0.018 0.000 1.288 78 I HN 0.753 nan 8.210 nan 0.000 0.448 79 D N 4.417 124.811 120.400 -0.010 0.000 3.059 79 D HA -0.281 4.359 4.640 0.000 0.000 0.220 79 D C 0.175 176.471 176.300 -0.007 0.000 1.169 79 D CA 0.853 54.848 54.000 -0.008 0.000 0.902 79 D CB -0.879 39.917 40.800 -0.007 0.000 1.116 79 D HN 0.882 nan 8.370 nan 0.000 0.417 80 N N 0.135 118.830 118.700 -0.007 0.000 2.814 80 N HA -0.185 4.555 4.740 0.000 0.000 0.247 80 N C -1.002 174.505 175.510 -0.005 0.000 1.089 80 N CA 1.184 54.230 53.050 -0.006 0.000 0.682 80 N CB -0.516 37.968 38.487 -0.005 0.000 0.970 80 N HN 0.462 nan 8.380 nan 0.000 0.554 81 E N 0.216 120.412 120.200 -0.006 0.000 2.314 81 E HA 0.320 4.670 4.350 0.000 0.000 0.272 81 E C -0.892 175.704 176.600 -0.006 0.000 0.884 81 E CA -0.631 55.766 56.400 -0.005 0.000 0.753 81 E CB 1.052 30.750 29.700 -0.004 0.000 1.213 81 E HN 0.042 nan 8.360 nan 0.000 0.432 82 E N 1.746 121.944 120.200 -0.003 0.000 2.265 82 E HA 0.197 4.547 4.350 0.000 0.000 0.272 82 E C -0.514 176.083 176.600 -0.006 0.000 1.067 82 E CA -0.088 56.310 56.400 -0.004 0.000 0.900 82 E CB 0.587 30.289 29.700 0.004 0.000 1.017 82 E HN 0.347 nan 8.360 nan 0.000 0.431 83 V N 0.864 120.768 119.914 -0.018 0.000 2.914 83 V HA 0.648 4.768 4.120 0.000 0.000 0.314 83 V C -0.596 175.466 176.094 -0.052 0.000 1.084 83 V CA -1.171 61.111 62.300 -0.029 0.000 0.963 83 V CB 1.855 33.659 31.823 -0.032 0.000 1.025 83 V HN 0.301 nan 8.190 nan 0.000 0.432 84 L N 3.275 124.450 121.223 -0.080 0.000 2.362 84 L HA 0.664 5.004 4.340 0.000 0.000 0.271 84 L C -0.500 176.276 176.870 -0.156 0.000 1.002 84 L CA -0.281 54.478 54.840 -0.135 0.000 0.818 84 L CB 1.848 43.782 42.059 -0.208 0.000 1.298 84 L HN 0.594 nan 8.230 nan 0.000 0.420 85 I N 4.883 125.359 120.570 -0.158 0.000 2.420 85 I HA 0.493 4.663 4.170 0.000 0.000 0.282 85 I C -0.308 175.710 176.117 -0.164 0.000 1.019 85 I CA -0.237 60.977 61.300 -0.143 0.000 1.130 85 I CB 0.956 38.891 38.000 -0.109 0.000 1.262 85 I HN 0.581 nan 8.210 nan 0.000 0.454 86 M N 4.240 123.734 119.600 -0.177 0.000 2.691 86 M HA 0.635 5.115 4.480 0.000 0.000 0.293 86 M C -0.624 175.616 176.300 -0.101 0.000 1.259 86 M CA -0.511 54.696 55.300 -0.155 0.000 0.827 86 M CB 2.045 34.510 32.600 -0.225 0.000 1.753 86 M HN 0.414 nan 8.290 nan 0.000 0.465 87 S N -0.295 115.368 115.700 -0.061 0.000 2.632 87 S HA 0.226 4.696 4.470 0.000 0.000 0.271 87 S C 0.733 175.323 174.600 -0.016 0.000 1.260 87 S CA -0.037 58.146 58.200 -0.028 0.000 1.010 87 S CB 1.450 64.648 63.200 -0.003 0.000 0.965 87 S HN 0.884 nan 8.310 nan 0.000 0.534 88 E N 1.190 121.390 120.200 0.000 0.000 2.171 88 E HA -0.178 4.172 4.350 0.000 0.000 0.197 88 E C 1.670 178.285 176.600 0.024 0.000 0.997 88 E CA 1.524 57.932 56.400 0.013 0.000 0.810 88 E CB -0.381 29.329 29.700 0.018 0.000 0.738 88 E HN 0.794 nan 8.360 nan 0.000 0.467 89 S N 0.957 116.672 115.700 0.024 0.000 2.420 89 S HA -0.166 4.304 4.470 0.000 0.000 0.237 89 S C 1.241 175.866 174.600 0.042 0.000 1.023 89 S CA 1.319 59.538 58.200 0.031 0.000 0.991 89 S CB -0.103 63.115 63.200 0.030 0.000 0.792 89 S HN 0.343 nan 8.310 nan 0.000 0.488 90 D N 0.536 120.960 120.400 0.040 0.000 2.346 90 D HA 0.198 4.838 4.640 0.000 0.000 0.206 90 D C 0.405 176.774 176.300 0.115 0.000 1.001 90 D CA 0.206 54.246 54.000 0.067 0.000 0.871 90 D CB 0.149 40.968 40.800 0.033 0.000 0.943 90 D HN 0.373 nan 8.370 nan 0.000 0.518 91 I N 1.880 122.503 120.570 0.089 0.000 2.416 91 I HA 0.038 4.208 4.170 0.000 0.000 0.288 91 I C 1.442 177.614 176.117 0.091 0.000 1.051 91 I CA -0.146 61.227 61.300 0.121 0.000 1.375 91 I CB 1.375 39.426 38.000 0.084 0.000 1.407 91 I HN -0.220 nan 8.210 nan 0.000 0.516 92 L N 6.031 127.311 121.223 0.095 0.000 2.316 92 L HA 0.427 4.767 4.340 0.000 0.000 0.207 92 L C 0.828 177.722 176.870 0.040 0.000 1.070 92 L CA 0.268 55.142 54.840 0.058 0.000 0.820 92 L CB -0.075 42.012 42.059 0.046 0.000 0.992 92 L HN 0.744 nan 8.230 nan 0.000 0.466 93 A N -0.288 122.557 122.820 0.042 0.000 2.581 93 A HA 0.737 5.057 4.320 0.000 0.000 0.290 93 A C -1.613 175.990 177.584 0.031 0.000 1.119 93 A CA -0.446 51.608 52.037 0.028 0.000 0.670 93 A CB 1.249 20.258 19.000 0.014 0.000 1.280 93 A HN -0.021 nan 8.150 nan 0.000 0.425 94 I N 0.691 121.275 120.570 0.023 0.000 2.465 94 I HA 0.425 4.595 4.170 0.000 0.000 0.291 94 I C -0.791 175.334 176.117 0.013 0.000 1.014 94 I CA -1.045 60.268 61.300 0.022 0.000 1.093 94 I CB 2.104 40.117 38.000 0.022 0.000 1.267 94 I HN 0.329 nan 8.210 nan 0.000 0.431 95 V N 6.300 126.221 119.914 0.011 0.000 2.408 95 V HA 0.281 4.401 4.120 0.000 0.000 0.267 95 V C 0.177 176.275 176.094 0.007 0.000 1.047 95 V CA -0.154 62.149 62.300 0.005 0.000 0.937 95 V CB 0.546 32.370 31.823 -0.000 0.000 0.999 95 V HN 0.802 nan 8.190 nan 0.000 0.472 96 E N 3.289 123.492 120.200 0.005 0.000 2.698 96 E HA 0.844 5.194 4.350 0.000 0.000 0.185 96 E C 0.353 176.954 176.600 0.003 0.000 0.702 96 E CA -0.466 55.937 56.400 0.005 0.000 1.104 96 E CB 0.709 30.412 29.700 0.006 0.000 1.831 96 E HN 0.904 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