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 1svt_1_Q 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 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 N N 2.885 121.578 118.700 -0.011 0.000 2.514 2 N HA 0.534 5.274 4.740 0.000 0.000 0.277 2 N C -0.601 174.899 175.510 -0.016 0.000 1.126 2 N CA -0.377 52.666 53.050 -0.013 0.000 0.978 2 N CB 1.069 39.550 38.487 -0.010 0.000 1.106 2 N HN 0.628 nan 8.380 nan 0.000 0.461 3 I N -0.329 120.229 120.570 -0.019 0.000 3.269 3 I HA 0.336 4.506 4.170 0.000 0.000 0.287 3 I C 0.722 176.824 176.117 -0.025 0.000 1.152 3 I CA -0.463 60.822 61.300 -0.025 0.000 1.263 3 I CB -0.187 37.795 38.000 -0.030 0.000 1.439 3 I HN 0.722 nan 8.210 nan 0.000 0.637 4 R N 2.085 122.566 120.500 -0.031 0.000 2.713 4 R HA 0.478 4.818 4.340 0.000 0.000 0.282 4 R C -2.875 173.398 176.300 -0.046 0.000 1.472 4 R CA -1.257 54.824 56.100 -0.032 0.000 1.060 4 R CB 0.640 30.924 30.300 -0.026 0.000 1.237 4 R HN 0.646 nan 8.270 nan 0.000 0.484 5 P HA 0.059 nan 4.420 nan 0.000 0.271 5 P C -0.746 176.502 177.300 -0.088 0.000 1.218 5 P CA -0.450 62.610 63.100 -0.066 0.000 0.780 5 P CB 0.889 32.558 31.700 -0.052 0.000 0.901 6 L N 5.259 126.390 121.223 -0.153 0.000 2.353 6 L HA 0.181 4.521 4.340 0.000 0.000 0.269 6 L C -0.183 176.398 176.870 -0.481 0.000 1.085 6 L CA -0.232 54.432 54.840 -0.294 0.000 0.938 6 L CB -1.799 40.055 42.059 -0.342 0.000 1.312 6 L HN 0.776 nan 8.230 nan 0.000 0.429 7 H N 1.545 120.608 119.070 -0.011 0.000 2.902 7 H HA -0.261 4.295 4.556 0.000 0.000 0.256 7 H C 0.656 175.978 175.328 -0.010 0.000 0.685 7 H CA 0.966 57.009 56.048 -0.009 0.000 0.809 7 H CB -0.977 28.781 29.762 -0.007 0.000 1.375 7 H HN 0.837 nan 8.280 nan 0.000 0.265 8 D N -0.511 119.982 120.400 0.155 0.000 2.495 8 D HA -0.237 4.403 4.640 0.000 0.000 0.175 8 D C -0.310 176.012 176.300 0.036 0.000 1.040 8 D CA 1.702 55.762 54.000 0.099 0.000 1.049 8 D CB -0.356 40.536 40.800 0.153 0.000 1.105 8 D HN 0.875 nan 8.370 nan 0.000 0.457 9 R N 0.230 120.732 120.500 0.002 0.000 2.404 9 R HA 0.623 4.963 4.340 0.000 0.000 0.291 9 R C -0.289 175.990 176.300 -0.035 0.000 1.025 9 R CA -0.534 55.545 56.100 -0.035 0.000 0.991 9 R CB 1.694 31.953 30.300 -0.068 0.000 1.053 9 R HN 0.068 nan 8.270 nan 0.000 0.479 10 V N 4.162 124.046 119.914 -0.050 0.000 2.680 10 V HA 0.484 4.604 4.120 0.000 0.000 0.309 10 V C 0.247 176.295 176.094 -0.077 0.000 1.052 10 V CA -0.843 61.425 62.300 -0.052 0.000 0.908 10 V CB 2.178 33.974 31.823 -0.046 0.000 1.001 10 V HN 0.569 nan 8.190 nan 0.000 0.431 11 I N 5.024 125.556 120.570 -0.063 0.000 2.330 11 I HA 0.594 4.764 4.170 0.000 0.000 0.289 11 I C -0.300 175.779 176.117 -0.064 0.000 1.001 11 I CA -0.699 60.558 61.300 -0.072 0.000 1.193 11 I CB 1.596 39.564 38.000 -0.054 0.000 1.345 11 I HN 0.527 nan 8.210 nan 0.000 0.461 12 V N 3.344 123.203 119.914 -0.092 0.000 2.914 12 V HA 0.669 4.789 4.120 0.000 0.000 0.314 12 V C -0.700 175.369 176.094 -0.041 0.000 1.084 12 V CA -0.933 61.331 62.300 -0.060 0.000 0.963 12 V CB 1.958 33.732 31.823 -0.081 0.000 1.025 12 V HN 0.802 nan 8.190 nan 0.000 0.432 13 K N 2.540 122.947 120.400 0.011 0.000 2.274 13 K HA 0.612 4.932 4.320 0.000 0.000 0.262 13 K C -0.156 176.493 176.600 0.082 0.000 0.961 13 K CA -0.750 55.554 56.287 0.029 0.000 0.833 13 K CB 2.356 34.867 32.500 0.018 0.000 1.102 13 K HN 0.810 nan 8.250 nan 0.000 0.436 14 R N 2.305 122.867 120.500 0.103 0.000 2.817 14 R HA -0.007 4.333 4.340 0.000 0.000 0.264 14 R C 0.006 176.358 176.300 0.086 0.000 1.009 14 R CA 0.605 56.794 56.100 0.149 0.000 1.133 14 R CB 0.613 30.997 30.300 0.139 0.000 1.013 14 R HN 0.719 nan 8.270 nan 0.000 0.453 15 K N 1.076 121.517 120.400 0.068 0.000 3.336 15 K HA 0.157 4.477 4.320 0.000 0.000 0.252 15 K C -0.346 176.267 176.600 0.022 0.000 1.031 15 K CA -0.520 55.788 56.287 0.034 0.000 1.690 15 K CB 0.099 32.611 32.500 0.018 0.000 2.591 15 K HN 0.483 nan 8.250 nan 0.000 0.798 16 E N 2.040 122.245 120.200 0.008 0.000 2.227 16 E HA 0.130 4.480 4.350 0.000 0.000 0.282 16 E C -0.768 175.832 176.600 0.000 0.000 1.015 16 E CA -0.318 56.085 56.400 0.005 0.000 0.823 16 E CB 1.494 31.195 29.700 0.001 0.000 1.081 16 E HN 0.134 nan 8.360 nan 0.000 0.396 17 V N 4.399 124.316 119.914 0.004 0.000 2.399 17 V HA -0.104 4.016 4.120 0.000 0.000 0.245 17 V C 0.502 176.594 176.094 -0.003 0.000 1.089 17 V CA 0.590 62.891 62.300 0.002 0.000 1.196 17 V CB -1.698 30.129 31.823 0.006 0.000 1.221 17 V HN 0.752 nan 8.190 nan 0.000 0.482 18 E N 1.975 122.170 120.200 -0.009 0.000 2.369 18 E HA -0.174 4.176 4.350 0.000 0.000 0.165 18 E C 0.413 177.008 176.600 -0.009 0.000 1.622 18 E CA 0.374 56.767 56.400 -0.012 0.000 0.660 18 E CB -0.809 28.885 29.700 -0.009 0.000 1.085 18 E HN 0.797 nan 8.360 nan 0.000 0.346 19 T N 2.648 117.197 114.554 -0.010 0.000 2.609 19 T HA -0.092 4.258 4.350 0.000 0.000 0.257 19 T C 0.494 175.190 174.700 -0.006 0.000 1.032 19 T CA 0.321 62.417 62.100 -0.007 0.000 1.244 19 T CB 0.090 68.953 68.868 -0.007 0.000 1.003 19 T HN 0.140 nan 8.240 nan 0.000 0.507 20 K N 3.499 123.897 120.400 -0.004 0.000 2.046 20 K HA 0.084 4.404 4.320 0.000 0.000 0.248 20 K C 1.025 177.622 176.600 -0.004 0.000 1.123 20 K CA 0.191 56.476 56.287 -0.004 0.000 1.145 20 K CB -0.294 32.204 32.500 -0.002 0.000 1.028 20 K HN 0.751 nan 8.250 nan 0.000 0.354 21 S N -0.192 115.505 115.700 -0.005 0.000 2.436 21 S HA 0.092 4.562 4.470 0.000 0.000 0.207 21 S C 0.352 174.949 174.600 -0.006 0.000 0.847 21 S CA -0.249 57.948 58.200 -0.005 0.000 1.623 21 S CB -0.371 62.826 63.200 -0.005 0.000 1.267 21 S HN 0.404 nan 8.310 nan 0.000 0.591 22 A N 1.418 124.233 122.820 -0.007 0.000 2.591 22 A HA 0.493 4.813 4.320 0.000 0.000 0.244 22 A C 1.725 179.305 177.584 -0.007 0.000 1.031 22 A CA 1.265 53.297 52.037 -0.008 0.000 0.767 22 A CB -1.092 17.902 19.000 -0.010 0.000 0.942 22 A HN 2.138 nan 8.150 nan 0.000 0.514 23 G N 1.364 110.160 108.800 -0.007 0.000 2.490 23 G HA2 0.183 4.143 3.960 0.000 0.000 0.214 23 G HA3 0.183 4.143 3.960 0.000 0.000 0.214 23 G C 1.357 176.253 174.900 -0.005 0.000 1.151 23 G CA 0.970 46.067 45.100 -0.006 0.000 0.684 23 G HN 2.741 nan 8.290 nan 0.000 0.518 24 G N -0.382 108.415 108.800 -0.005 0.000 1.960 24 G HA2 0.222 4.182 3.960 0.000 0.000 0.066 24 G HA3 0.222 4.182 3.960 0.000 0.000 0.066 24 G C 0.912 175.810 174.900 -0.004 0.000 0.709 24 G CA 0.391 45.489 45.100 -0.004 0.000 1.109 24 G HN 0.827 nan 8.290 nan 0.000 0.343 25 I N 1.674 122.242 120.570 -0.003 0.000 2.761 25 I HA 0.126 4.296 4.170 0.000 0.000 0.261 25 I C 0.807 176.923 176.117 -0.003 0.000 1.198 25 I CA 0.435 61.733 61.300 -0.003 0.000 1.482 25 I CB 0.189 38.188 38.000 -0.002 0.000 1.100 25 I HN -0.023 nan 8.210 nan 0.000 0.445 26 V N 3.176 123.088 119.914 -0.003 0.000 2.470 26 V HA 0.020 4.140 4.120 0.000 0.000 0.276 26 V C 0.238 176.330 176.094 -0.003 0.000 1.040 26 V CA -0.165 62.133 62.300 -0.003 0.000 1.008 26 V CB 1.323 33.144 31.823 -0.003 0.000 0.990 26 V HN 0.187 nan 8.190 nan 0.000 0.477 27 L N 5.742 126.964 121.223 -0.003 0.000 2.401 27 L HA 0.220 4.560 4.340 0.000 0.000 0.283 27 L C 0.974 177.842 176.870 -0.003 0.000 1.151 27 L CA 0.051 54.889 54.840 -0.003 0.000 0.942 27 L CB 0.791 42.849 42.059 -0.002 0.000 1.283 27 L HN 0.809 nan 8.230 nan 0.000 0.442 28 T N 3.937 118.488 114.554 -0.003 0.000 2.751 28 T HA 0.168 4.518 4.350 0.000 0.000 0.279 28 T C 0.857 175.555 174.700 -0.003 0.000 0.941 28 T CA -0.052 62.046 62.100 -0.003 0.000 1.192 28 T CB -0.143 68.722 68.868 -0.005 0.000 0.883 28 T HN 0.748 nan 8.240 nan 0.000 0.534 29 G N 4.055 112.854 108.800 -0.002 0.000 2.491 29 G HA2 0.211 4.171 3.960 0.000 0.000 0.238 29 G HA3 0.211 4.171 3.960 0.000 0.000 0.238 29 G C 0.275 175.174 174.900 -0.001 0.000 1.277 29 G CA -0.635 44.465 45.100 -0.001 0.000 0.851 29 G HN 0.793 nan 8.290 nan 0.000 0.573 30 S N 0.426 116.125 115.700 -0.000 0.000 2.752 30 S HA 0.210 4.680 4.470 0.000 0.000 0.329 30 S C 1.229 175.829 174.600 0.000 0.000 1.204 30 S CA 0.202 58.402 58.200 -0.000 0.000 1.252 30 S CB -0.231 62.969 63.200 0.001 0.000 1.053 30 S HN 0.976 nan 8.310 nan 0.000 0.533 31 A N 4.564 127.383 122.820 -0.001 0.000 2.640 31 A HA 0.638 4.958 4.320 0.000 0.000 0.282 31 A C 0.849 178.433 177.584 0.000 0.000 1.357 31 A CA 0.190 52.227 52.037 -0.001 0.000 0.946 31 A CB -0.874 18.125 19.000 -0.002 0.000 1.065 31 A HN 1.934 nan 8.150 nan 0.000 0.541 32 A N -1.357 121.464 122.820 0.002 0.000 2.026 32 A HA 0.355 4.675 4.320 0.000 0.000 0.259 32 A C 0.318 177.904 177.584 0.003 0.000 1.374 32 A CA 0.955 52.994 52.037 0.003 0.000 0.717 32 A CB -1.663 17.339 19.000 0.004 0.000 1.187 32 A HN 2.476 nan 8.150 nan 0.000 0.296 33 A N 0.619 123.441 122.820 0.002 0.000 2.586 33 A HA 0.871 5.191 4.320 0.000 0.000 0.291 33 A C -0.578 177.007 177.584 0.001 0.000 1.062 33 A CA 0.073 52.111 52.037 0.000 0.000 0.666 33 A CB 0.895 19.892 19.000 -0.005 0.000 1.281 33 A HN 1.390 nan 8.150 nan 0.000 0.421 34 K N -0.303 120.097 120.400 -0.001 0.000 2.279 34 K HA 0.788 5.108 4.320 0.000 0.000 0.238 34 K C -0.151 176.439 176.600 -0.017 0.000 1.084 34 K CA -0.222 56.066 56.287 0.002 0.000 0.885 34 K CB 1.914 34.427 32.500 0.021 0.000 1.319 34 K HN 0.823 nan 8.250 nan 0.000 0.494 35 S N -0.792 114.898 115.700 -0.016 0.000 2.508 35 S HA 0.257 4.727 4.470 0.000 0.000 0.284 35 S C 0.428 174.944 174.600 -0.140 0.000 1.192 35 S CA -0.224 57.943 58.200 -0.056 0.000 1.070 35 S CB 0.606 63.790 63.200 -0.026 0.000 1.004 35 S HN 0.647 nan 8.310 nan 0.000 0.493 36 T N 2.107 116.507 114.554 -0.257 0.000 3.044 36 T HA 0.344 4.694 4.350 0.000 0.000 0.250 36 T C 0.621 174.845 174.700 -0.794 0.000 1.081 36 T CA -0.145 61.611 62.100 -0.573 0.000 1.040 36 T CB 0.031 68.664 68.868 -0.392 0.000 0.962 36 T HN 0.421 nan 8.240 nan 0.000 0.506 37 R N 0.937 121.219 120.500 -0.363 0.000 2.500 37 R HA 0.760 5.100 4.340 0.000 0.000 0.275 37 R C 0.450 176.749 176.300 -0.000 0.000 1.051 37 R CA 0.394 56.379 56.100 -0.192 0.000 1.088 37 R CB 1.131 31.379 30.300 -0.086 0.000 1.063 37 R HN 0.466 nan 8.270 nan 0.000 0.511 38 G N -0.131 108.747 108.800 0.130 0.000 2.547 38 G HA2 0.296 4.256 3.960 0.000 0.000 0.291 38 G HA3 0.296 4.256 3.960 0.000 0.000 0.291 38 G C -1.698 173.288 174.900 0.144 0.000 1.471 38 G CA -0.593 44.640 45.100 0.223 0.000 0.798 38 G HN 0.433 nan 8.290 nan 0.000 0.504 39 E N 0.040 120.299 120.200 0.098 0.000 2.195 39 E HA 0.561 4.911 4.350 0.000 0.000 0.271 39 E C -0.256 176.368 176.600 0.041 0.000 0.923 39 E CA -0.615 55.820 56.400 0.059 0.000 0.790 39 E CB 2.174 31.897 29.700 0.039 0.000 1.155 39 E HN 0.277 nan 8.360 nan 0.000 0.402 40 V N 5.435 125.368 119.914 0.031 0.000 2.686 40 V HA 0.056 4.176 4.120 0.000 0.000 0.295 40 V C 1.017 177.114 176.094 0.005 0.000 1.055 40 V CA 0.327 62.635 62.300 0.013 0.000 1.050 40 V CB 1.054 32.885 31.823 0.014 0.000 0.984 40 V HN 0.754 nan 8.190 nan 0.000 0.482 41 L N 2.623 123.843 121.223 -0.005 0.000 2.663 41 L HA 0.638 4.978 4.340 0.000 0.000 0.218 41 L C 0.693 177.557 176.870 -0.009 0.000 1.043 41 L CA 0.690 55.526 54.840 -0.007 0.000 0.876 41 L CB 0.229 42.281 42.059 -0.011 0.000 1.263 41 L HN 0.720 nan 8.230 nan 0.000 0.486 42 A N -0.195 122.617 122.820 -0.015 0.000 2.587 42 A HA 0.782 5.102 4.320 0.000 0.000 0.293 42 A C -1.518 176.056 177.584 -0.016 0.000 1.087 42 A CA -0.426 51.602 52.037 -0.014 0.000 0.692 42 A CB 2.025 21.014 19.000 -0.018 0.000 1.291 42 A HN -0.188 nan 8.150 nan 0.000 0.407 43 V N 0.682 120.590 119.914 -0.010 0.000 2.733 43 V HA 0.675 4.795 4.120 0.000 0.000 0.306 43 V C 0.829 176.924 176.094 0.001 0.000 1.084 43 V CA -0.123 62.174 62.300 -0.005 0.000 0.905 43 V CB 1.701 33.525 31.823 0.002 0.000 1.010 43 V HN 1.469 nan 8.190 nan 0.000 0.424 44 G N 2.169 110.972 108.800 0.005 0.000 2.621 44 G HA2 0.217 4.177 3.960 0.000 0.000 0.271 44 G HA3 0.217 4.177 3.960 0.000 0.000 0.271 44 G C 0.744 175.673 174.900 0.048 0.000 1.236 44 G CA -0.315 44.798 45.100 0.022 0.000 0.958 44 G HN 0.681 nan 8.290 nan 0.000 0.512 45 N N 0.334 119.081 118.700 0.079 0.000 1.997 45 N HA -0.010 4.730 4.740 0.000 0.000 0.198 45 N C 1.074 176.617 175.510 0.054 0.000 1.063 45 N CA 1.745 54.835 53.050 0.066 0.000 0.860 45 N CB -0.439 38.094 38.487 0.077 0.000 1.063 45 N HN 0.808 nan 8.380 nan 0.000 0.424 46 G N -0.906 107.938 108.800 0.073 0.000 2.342 46 G HA2 0.290 4.250 3.960 0.000 0.000 0.297 46 G HA3 0.290 4.250 3.960 0.000 0.000 0.297 46 G C -1.496 173.412 174.900 0.015 0.000 1.313 46 G CA -0.818 44.304 45.100 0.037 0.000 0.830 46 G HN 0.200 nan 8.290 nan 0.000 0.506 47 R N -0.169 120.327 120.500 -0.006 0.000 2.438 47 R HA 0.391 4.731 4.340 0.000 0.000 0.287 47 R C 0.983 177.221 176.300 -0.103 0.000 1.077 47 R CA -0.354 55.727 56.100 -0.032 0.000 1.034 47 R CB 0.391 30.687 30.300 -0.006 0.000 0.993 47 R HN 0.434 nan 8.270 nan 0.000 0.459 48 I N 4.007 124.471 120.570 -0.177 0.000 2.480 48 I HA -0.094 4.076 4.170 0.000 0.000 0.251 48 I C 0.802 176.865 176.117 -0.090 0.000 1.124 48 I CA 0.107 61.300 61.300 -0.179 0.000 1.444 48 I CB -0.132 37.712 38.000 -0.261 0.000 1.098 48 I HN 0.487 nan 8.210 nan 0.000 0.428 49 L N 1.974 123.161 121.223 -0.061 0.000 2.654 49 L HA -0.228 4.112 4.340 0.000 0.000 0.309 49 L C 1.210 178.064 176.870 -0.028 0.000 1.267 49 L CA 0.827 55.647 54.840 -0.032 0.000 0.866 49 L CB -0.128 41.922 42.059 -0.015 0.000 1.108 49 L HN 0.393 nan 8.230 nan 0.000 0.516 50 E N 1.407 121.595 120.200 -0.020 0.000 4.047 50 E HA -0.308 4.042 4.350 0.000 0.000 0.340 50 E C 0.697 177.286 176.600 -0.019 0.000 0.720 50 E CA 1.040 57.430 56.400 -0.016 0.000 1.320 50 E CB -0.965 28.727 29.700 -0.014 0.000 1.685 50 E HN 0.930 nan 8.360 nan 0.000 0.416 51 N N -1.378 117.307 118.700 -0.025 0.000 3.921 51 N HA -0.264 4.476 4.740 0.000 0.000 0.220 51 N C 0.540 176.032 175.510 -0.029 0.000 0.235 51 N CA 3.271 56.305 53.050 -0.026 0.000 2.805 51 N CB -1.721 36.755 38.487 -0.018 0.000 1.351 51 N HN 1.071 nan 8.380 nan 0.000 0.341 52 G N 1.525 110.312 108.800 -0.022 0.000 2.930 52 G HA2 -0.035 3.925 3.960 0.000 0.000 0.322 52 G HA3 -0.035 3.925 3.960 0.000 0.000 0.322 52 G C 0.562 175.446 174.900 -0.026 0.000 0.250 52 G CA 1.446 46.533 45.100 -0.020 0.000 1.215 52 G HN 0.943 nan 8.290 nan 0.000 0.231 53 E N 0.318 120.503 120.200 -0.026 0.000 3.630 53 E HA -0.286 4.064 4.350 0.000 0.000 0.441 53 E C 0.643 177.216 176.600 -0.044 0.000 1.645 53 E CA 2.019 58.401 56.400 -0.030 0.000 1.596 53 E CB -0.651 29.037 29.700 -0.020 0.000 1.453 53 E HN 0.944 nan 8.360 nan 0.000 0.400 54 V N 0.971 120.861 119.914 -0.039 0.000 2.671 54 V HA 0.194 4.314 4.120 0.000 0.000 0.292 54 V C -0.774 175.305 176.094 -0.026 0.000 1.115 54 V CA -0.956 61.315 62.300 -0.048 0.000 0.918 54 V CB 1.567 33.356 31.823 -0.057 0.000 1.036 54 V HN 0.498 nan 8.190 nan 0.000 0.445 55 K N 4.958 125.345 120.400 -0.022 0.000 2.297 55 K HA 0.516 4.836 4.320 0.000 0.000 0.286 55 K C -2.636 173.963 176.600 -0.002 0.000 1.053 55 K CA -1.308 54.974 56.287 -0.009 0.000 0.940 55 K CB 1.694 34.190 32.500 -0.007 0.000 1.019 55 K HN 0.345 nan 8.250 nan 0.000 0.475 56 P HA 0.086 nan 4.420 nan 0.000 0.271 56 P C -0.152 177.155 177.300 0.011 0.000 1.233 56 P CA -0.330 62.775 63.100 0.009 0.000 0.789 56 P CB 0.619 32.324 31.700 0.008 0.000 0.951 57 L N 0.740 121.972 121.223 0.015 0.000 2.416 57 L HA 0.247 4.587 4.340 0.000 0.000 0.262 57 L C 0.939 177.817 176.870 0.014 0.000 1.093 57 L CA -0.237 54.612 54.840 0.016 0.000 0.801 57 L CB 0.154 42.224 42.059 0.018 0.000 1.191 57 L HN 0.235 nan 8.230 nan 0.000 0.459 58 D N -0.428 119.980 120.400 0.015 0.000 2.328 58 D HA 0.045 4.685 4.640 0.000 0.000 0.221 58 D C -0.132 176.177 176.300 0.015 0.000 1.072 58 D CA 0.234 54.242 54.000 0.014 0.000 0.850 58 D CB 0.327 41.136 40.800 0.014 0.000 0.922 58 D HN 0.227 nan 8.370 nan 0.000 0.516 59 V N -0.769 119.154 119.914 0.016 0.000 2.357 59 V HA 0.393 4.513 4.120 0.000 0.000 0.284 59 V C -0.142 175.960 176.094 0.013 0.000 1.018 59 V CA -1.235 61.075 62.300 0.017 0.000 0.841 59 V CB 1.255 33.090 31.823 0.020 0.000 0.991 59 V HN -0.062 nan 8.190 nan 0.000 0.437 60 K N 3.524 123.931 120.400 0.013 0.000 2.174 60 K HA 0.570 4.890 4.320 0.000 0.000 0.275 60 K C -0.329 176.277 176.600 0.010 0.000 1.015 60 K CA -0.790 55.503 56.287 0.010 0.000 0.933 60 K CB 1.741 34.246 32.500 0.009 0.000 1.025 60 K HN 0.482 nan 8.250 nan 0.000 0.463 61 V N 2.473 122.391 119.914 0.007 0.000 2.546 61 V HA 0.030 4.151 4.120 0.000 0.000 0.279 61 V C 1.303 177.402 176.094 0.008 0.000 0.968 61 V CA 1.633 63.936 62.300 0.006 0.000 1.157 61 V CB -0.859 30.966 31.823 0.003 0.000 0.938 61 V HN 1.186 nan 8.190 nan 0.000 0.464 62 G N 3.212 112.018 108.800 0.010 0.000 2.173 62 G HA2 -0.124 3.836 3.960 0.000 0.000 0.142 62 G HA3 -0.124 3.836 3.960 0.000 0.000 0.142 62 G C -0.257 174.653 174.900 0.016 0.000 1.019 62 G CA -0.359 44.748 45.100 0.012 0.000 0.699 62 G HN 0.612 nan 8.290 nan 0.000 0.495 63 D N 0.376 120.788 120.400 0.020 0.000 2.344 63 D HA 0.405 5.045 4.640 0.000 0.000 0.244 63 D C 0.862 177.181 176.300 0.031 0.000 1.134 63 D CA 0.126 54.140 54.000 0.023 0.000 0.930 63 D CB 1.265 42.080 40.800 0.026 0.000 1.175 63 D HN 0.266 nan 8.370 nan 0.000 0.437 64 I N 1.451 122.039 120.570 0.029 0.000 2.301 64 I HA 0.115 4.285 4.170 0.000 0.000 0.292 64 I C 0.244 176.386 176.117 0.041 0.000 1.046 64 I CA -0.687 60.634 61.300 0.035 0.000 1.282 64 I CB 0.771 38.783 38.000 0.022 0.000 1.409 64 I HN 0.028 nan 8.210 nan 0.000 0.484 65 V N 5.063 125.019 119.914 0.070 0.000 2.628 65 V HA 0.615 4.735 4.120 0.000 0.000 0.306 65 V C -0.324 175.821 176.094 0.085 0.000 1.045 65 V CA -0.785 61.567 62.300 0.086 0.000 0.905 65 V CB 2.072 33.965 31.823 0.118 0.000 0.997 65 V HN 0.496 nan 8.190 nan 0.000 0.436 66 I N 5.441 126.031 120.570 0.034 0.000 2.331 66 I HA 0.579 4.749 4.170 0.000 0.000 0.292 66 I C -0.221 175.908 176.117 0.020 0.000 0.998 66 I CA -0.177 61.085 61.300 -0.063 0.000 1.267 66 I CB 1.033 38.991 38.000 -0.070 0.000 1.386 66 I HN 0.833 nan 8.210 nan 0.000 0.476 67 F N 4.424 124.376 119.950 0.003 0.000 2.631 67 F HA 0.516 5.043 4.527 0.000 0.000 0.328 67 F C -0.519 175.285 175.800 0.005 0.000 1.067 67 F CA -1.252 56.751 58.000 0.004 0.000 0.969 67 F CB 0.996 39.996 39.000 0.002 0.000 1.332 67 F HN 0.320 nan 8.300 nan 0.000 0.490 68 N N 1.522 120.409 118.700 0.312 0.000 2.439 68 N HA 0.023 4.763 4.740 0.000 0.000 0.249 68 N C -0.908 174.807 175.510 0.341 0.000 1.003 68 N CA -0.137 53.036 53.050 0.206 0.000 0.942 68 N CB 0.723 39.285 38.487 0.125 0.000 1.115 68 N HN 0.826 nan 8.380 nan 0.000 0.505 69 D N 3.388 123.971 120.400 0.306 0.000 2.736 69 D HA 0.063 4.703 4.640 0.000 0.000 0.228 69 D C 0.664 177.057 176.300 0.155 0.000 1.077 69 D CA 0.072 54.246 54.000 0.290 0.000 1.096 69 D CB -0.273 40.671 40.800 0.239 0.000 1.138 69 D HN 0.673 nan 8.370 nan 0.000 0.461 70 G N 0.187 109.069 108.800 0.136 0.000 2.489 70 G HA2 -0.105 3.855 3.960 0.000 0.000 0.271 70 G HA3 -0.105 3.855 3.960 0.000 0.000 0.271 70 G C 0.624 175.596 174.900 0.119 0.000 1.427 70 G CA -0.333 44.840 45.100 0.120 0.000 1.057 70 G HN 0.388 nan 8.290 nan 0.000 0.532 71 Y N 0.393 120.708 120.300 0.025 0.000 2.243 71 Y HA 0.079 4.629 4.550 -0.000 0.000 0.293 71 Y C 2.683 178.586 175.900 0.005 0.000 1.124 71 Y CA 1.930 60.039 58.100 0.015 0.000 1.159 71 Y CB -0.414 38.053 38.460 0.012 0.000 1.008 71 Y HN 0.384 nan 8.280 nan 0.000 0.527 72 G N 0.070 108.875 108.800 0.008 0.000 2.653 72 G HA2 -0.075 3.885 3.960 0.000 0.000 0.212 72 G HA3 -0.075 3.885 3.960 0.000 0.000 0.212 72 G C 0.080 174.900 174.900 -0.134 0.000 1.138 72 G CA 0.494 45.551 45.100 -0.071 0.000 0.782 72 G HN 0.150 nan 8.290 nan 0.000 0.535 73 V N 2.103 121.934 119.914 -0.139 0.000 2.408 73 V HA 0.262 4.382 4.120 0.000 0.000 0.267 73 V C -0.139 175.849 176.094 -0.175 0.000 1.047 73 V CA -0.462 61.747 62.300 -0.151 0.000 0.937 73 V CB 1.028 32.783 31.823 -0.113 0.000 0.999 73 V HN 0.130 nan 8.190 nan 0.000 0.472 74 K N 2.742 123.043 120.400 -0.165 0.000 2.166 74 K HA 0.613 4.933 4.320 0.000 0.000 0.245 74 K C -0.255 176.276 176.600 -0.115 0.000 0.967 74 K CA -0.531 55.669 56.287 -0.144 0.000 0.863 74 K CB 2.095 34.515 32.500 -0.134 0.000 1.107 74 K HN 0.526 nan 8.250 nan 0.000 0.436 75 S N 1.011 116.658 115.700 -0.089 0.000 2.454 75 S HA 0.420 4.890 4.470 0.000 0.000 0.306 75 S C -0.893 173.673 174.600 -0.056 0.000 1.100 75 S CA -0.479 57.681 58.200 -0.066 0.000 1.087 75 S CB 0.681 63.853 63.200 -0.046 0.000 1.019 75 S HN 0.411 nan 8.310 nan 0.000 0.480 76 E N 1.920 122.090 120.200 -0.051 0.000 2.433 76 E HA 0.451 4.801 4.350 0.000 0.000 0.273 76 E C -1.484 175.097 176.600 -0.031 0.000 0.950 76 E CA -0.781 55.594 56.400 -0.042 0.000 0.796 76 E CB 1.958 31.629 29.700 -0.048 0.000 1.330 76 E HN 0.505 nan 8.360 nan 0.000 0.455 77 K N 1.263 121.647 120.400 -0.027 0.000 2.535 77 K HA 0.522 4.842 4.320 0.000 0.000 0.253 77 K C -1.419 175.170 176.600 -0.019 0.000 0.953 77 K CA -0.246 56.029 56.287 -0.020 0.000 0.863 77 K CB 0.498 32.988 32.500 -0.017 0.000 1.111 77 K HN 0.296 nan 8.250 nan 0.000 0.431 78 I N 4.002 124.561 120.570 -0.018 0.000 2.439 78 I HA 0.228 4.398 4.170 0.000 0.000 0.285 78 I C -0.313 175.796 176.117 -0.012 0.000 1.021 78 I CA -0.106 61.184 61.300 -0.017 0.000 1.091 78 I CB 1.926 39.915 38.000 -0.020 0.000 1.242 78 I HN 0.794 nan 8.210 nan 0.000 0.439 79 D N 4.294 124.687 120.400 -0.011 0.000 3.070 79 D HA -0.292 4.348 4.640 0.000 0.000 0.220 79 D C 0.287 176.583 176.300 -0.007 0.000 1.176 79 D CA 1.142 55.137 54.000 -0.008 0.000 0.924 79 D CB -0.561 40.234 40.800 -0.008 0.000 1.124 79 D HN 0.890 nan 8.370 nan 0.000 0.411 80 N N -0.101 118.594 118.700 -0.008 0.000 2.995 80 N HA -0.157 4.583 4.740 0.000 0.000 0.247 80 N C -0.934 174.573 175.510 -0.006 0.000 1.129 80 N CA 0.867 53.913 53.050 -0.007 0.000 0.721 80 N CB -0.487 37.996 38.487 -0.005 0.000 1.079 80 N HN 0.332 nan 8.380 nan 0.000 0.553 81 E N 0.533 120.729 120.200 -0.007 0.000 2.222 81 E HA 0.341 4.691 4.350 0.000 0.000 0.267 81 E C -0.568 176.028 176.600 -0.008 0.000 0.884 81 E CA -0.490 55.907 56.400 -0.006 0.000 0.764 81 E CB 0.946 30.643 29.700 -0.006 0.000 1.169 81 E HN 0.021 nan 8.360 nan 0.000 0.413 82 E N 1.960 122.158 120.200 -0.004 0.000 2.104 82 E HA 0.182 4.532 4.350 0.000 0.000 0.278 82 E C -0.660 175.935 176.600 -0.008 0.000 1.127 82 E CA -0.153 56.244 56.400 -0.005 0.000 0.897 82 E CB 0.195 29.897 29.700 0.003 0.000 1.043 82 E HN 0.353 nan 8.360 nan 0.000 0.410 83 V N 1.048 120.949 119.914 -0.022 0.000 3.074 83 V HA 0.715 4.835 4.120 0.000 0.000 0.314 83 V C -0.556 175.502 176.094 -0.061 0.000 1.117 83 V CA -1.092 61.187 62.300 -0.036 0.000 1.014 83 V CB 1.937 33.737 31.823 -0.037 0.000 1.057 83 V HN 0.292 nan 8.190 nan 0.000 0.438 84 L N 2.563 123.729 121.223 -0.095 0.000 2.388 84 L HA 0.710 5.050 4.340 0.000 0.000 0.264 84 L C -0.677 176.096 176.870 -0.163 0.000 0.998 84 L CA -0.280 54.471 54.840 -0.148 0.000 0.817 84 L CB 2.038 43.957 42.059 -0.234 0.000 1.338 84 L HN 0.629 nan 8.230 nan 0.000 0.414 85 I N 4.083 124.555 120.570 -0.163 0.000 2.468 85 I HA 0.561 4.731 4.170 0.000 0.000 0.285 85 I C -0.514 175.509 176.117 -0.155 0.000 1.039 85 I CA -0.275 60.939 61.300 -0.143 0.000 1.074 85 I CB 1.421 39.357 38.000 -0.106 0.000 1.228 85 I HN 0.582 nan 8.210 nan 0.000 0.436 86 M N 3.837 123.342 119.600 -0.158 0.000 2.716 86 M HA 0.657 5.137 4.480 0.000 0.000 0.278 86 M C -0.778 175.472 176.300 -0.083 0.000 1.281 86 M CA -0.540 54.682 55.300 -0.130 0.000 0.814 86 M CB 1.962 34.458 32.600 -0.174 0.000 1.719 86 M HN 0.440 nan 8.290 nan 0.000 0.457 87 S N -0.560 115.112 115.700 -0.048 0.000 2.669 87 S HA 0.264 4.734 4.470 0.000 0.000 0.270 87 S C 0.744 175.339 174.600 -0.008 0.000 1.225 87 S CA -0.031 58.158 58.200 -0.018 0.000 0.991 87 S CB 1.625 64.828 63.200 0.004 0.000 0.987 87 S HN 0.875 nan 8.310 nan 0.000 0.552 88 E N 0.849 121.053 120.200 0.007 0.000 2.118 88 E HA -0.180 4.170 4.350 0.000 0.000 0.195 88 E C 1.752 178.368 176.600 0.027 0.000 0.992 88 E CA 1.580 57.991 56.400 0.017 0.000 0.804 88 E CB -0.407 29.305 29.700 0.021 0.000 0.741 88 E HN 0.779 nan 8.360 nan 0.000 0.458 89 S N 1.139 116.855 115.700 0.026 0.000 2.402 89 S HA -0.183 4.287 4.470 0.000 0.000 0.233 89 S C 1.355 175.980 174.600 0.043 0.000 1.030 89 S CA 1.430 59.650 58.200 0.033 0.000 1.003 89 S CB -0.204 63.014 63.200 0.031 0.000 0.813 89 S HN 0.341 nan 8.310 nan 0.000 0.477 90 D N 0.780 121.205 120.400 0.042 0.000 2.347 90 D HA 0.184 4.824 4.640 0.000 0.000 0.213 90 D C 0.386 176.753 176.300 0.111 0.000 0.985 90 D CA 0.343 54.382 54.000 0.066 0.000 0.879 90 D CB 0.050 40.871 40.800 0.034 0.000 0.919 90 D HN 0.401 nan 8.370 nan 0.000 0.526 91 I N 1.383 122.007 120.570 0.090 0.000 2.365 91 I HA 0.077 4.247 4.170 0.000 0.000 0.291 91 I C 1.427 177.598 176.117 0.090 0.000 1.004 91 I CA -0.317 61.056 61.300 0.122 0.000 1.311 91 I CB 1.919 39.973 38.000 0.090 0.000 1.401 91 I HN -0.230 nan 8.210 nan 0.000 0.491 92 L N 5.162 126.440 121.223 0.091 0.000 2.467 92 L HA 0.468 4.808 4.340 0.000 0.000 0.213 92 L C 0.747 177.640 176.870 0.038 0.000 1.053 92 L CA 0.282 55.155 54.840 0.054 0.000 0.847 92 L CB 0.255 42.339 42.059 0.042 0.000 1.075 92 L HN 0.769 nan 8.230 nan 0.000 0.479 93 A N -0.318 122.525 122.820 0.039 0.000 2.536 93 A HA 0.701 5.021 4.320 0.000 0.000 0.293 93 A C -1.564 176.038 177.584 0.030 0.000 1.119 93 A CA -0.478 51.574 52.037 0.026 0.000 0.654 93 A CB 1.235 20.242 19.000 0.012 0.000 1.291 93 A HN -0.022 nan 8.150 nan 0.000 0.439 94 I N -0.007 120.576 120.570 0.021 0.000 2.646 94 I HA 0.483 4.653 4.170 0.000 0.000 0.299 94 I C -0.796 175.329 176.117 0.012 0.000 1.036 94 I CA -1.120 60.192 61.300 0.021 0.000 1.074 94 I CB 2.201 40.214 38.000 0.021 0.000 1.258 94 I HN 0.254 nan 8.210 nan 0.000 0.430 95 V N 4.712 124.632 119.914 0.011 0.000 2.270 95 V HA 0.234 4.354 4.120 0.000 0.000 0.263 95 V C 0.118 176.216 176.094 0.007 0.000 1.066 95 V CA -0.373 61.930 62.300 0.005 0.000 0.857 95 V CB -0.085 31.739 31.823 0.001 0.000 1.099 95 V HN 0.700 nan 8.190 nan 0.000 0.476 96 E N 2.713 122.917 120.200 0.006 0.000 2.254 96 E HA 0.744 5.094 4.350 0.000 0.000 0.261 96 E C 0.732 177.334 176.600 0.004 0.000 1.051 96 E CA -0.170 56.234 56.400 0.006 0.000 0.902 96 E CB 1.360 31.063 29.700 0.006 0.000 1.168 96 E HN 0.769 nan 8.360 nan 0.000 0.423 97 A N 0.000 122.822 122.820 0.004 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 0.003 0.000 0.836 97 A CB 0.000 19.001 19.000 0.002 0.000 0.831 97 A HN 0.000 nan 8.150 nan 0.000 0.486