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_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 0.000 176.293 176.300 -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 2.813 121.506 118.700 -0.011 0.000 2.529 2 N HA 0.553 5.293 4.740 0.000 0.000 0.278 2 N C -0.631 174.870 175.510 -0.016 0.000 1.146 2 N CA -0.370 52.672 53.050 -0.013 0.000 0.980 2 N CB 1.102 39.583 38.487 -0.010 0.000 1.124 2 N HN 0.622 nan 8.380 nan 0.000 0.458 3 I N -0.457 120.101 120.570 -0.019 0.000 3.211 3 I HA 0.374 4.545 4.170 0.000 0.000 0.297 3 I C 0.686 176.788 176.117 -0.025 0.000 1.095 3 I CA -0.554 60.731 61.300 -0.025 0.000 1.239 3 I CB -0.154 37.828 38.000 -0.030 0.000 1.455 3 I HN 0.722 nan 8.210 nan 0.000 0.630 4 R N 1.972 122.453 120.500 -0.032 0.000 2.810 4 R HA 0.479 4.819 4.340 0.000 0.000 0.280 4 R C -2.893 173.379 176.300 -0.047 0.000 1.517 4 R CA -1.243 54.837 56.100 -0.032 0.000 1.063 4 R CB 0.650 30.933 30.300 -0.027 0.000 1.275 4 R HN 0.638 nan 8.270 nan 0.000 0.464 5 P HA 0.068 nan 4.420 nan 0.000 0.271 5 P C -0.759 176.489 177.300 -0.088 0.000 1.218 5 P CA -0.460 62.600 63.100 -0.066 0.000 0.780 5 P CB 0.894 32.563 31.700 -0.051 0.000 0.901 6 L N 5.213 126.344 121.223 -0.152 0.000 2.407 6 L HA 0.187 4.527 4.340 0.000 0.000 0.261 6 L C -0.242 176.341 176.870 -0.478 0.000 1.108 6 L CA -0.246 54.415 54.840 -0.299 0.000 0.995 6 L CB -1.783 40.068 42.059 -0.347 0.000 1.349 6 L HN 0.777 nan 8.230 nan 0.000 0.423 7 H N 1.510 120.573 119.070 -0.011 0.000 2.902 7 H HA -0.258 4.298 4.556 -0.000 0.000 0.256 7 H C 0.638 175.960 175.328 -0.011 0.000 0.685 7 H CA 0.964 57.006 56.048 -0.009 0.000 0.809 7 H CB -1.004 28.754 29.762 -0.007 0.000 1.375 7 H HN 0.832 nan 8.280 nan 0.000 0.265 8 D N -0.501 119.993 120.400 0.156 0.000 2.439 8 D HA -0.234 4.406 4.640 0.000 0.000 0.172 8 D C -0.326 175.997 176.300 0.039 0.000 1.026 8 D CA 1.697 55.757 54.000 0.100 0.000 1.043 8 D CB -0.366 40.525 40.800 0.152 0.000 1.098 8 D HN 0.877 nan 8.370 nan 0.000 0.467 9 R N 0.302 120.806 120.500 0.008 0.000 2.357 9 R HA 0.603 4.943 4.340 0.000 0.000 0.296 9 R C -0.299 175.982 176.300 -0.033 0.000 1.052 9 R CA -0.519 55.563 56.100 -0.031 0.000 0.988 9 R CB 1.651 31.912 30.300 -0.064 0.000 1.025 9 R HN 0.072 nan 8.270 nan 0.000 0.469 10 V N 4.450 124.335 119.914 -0.048 0.000 2.628 10 V HA 0.487 4.607 4.120 0.000 0.000 0.306 10 V C 0.339 176.387 176.094 -0.076 0.000 1.045 10 V CA -0.841 61.429 62.300 -0.051 0.000 0.905 10 V CB 2.123 33.918 31.823 -0.046 0.000 0.997 10 V HN 0.569 nan 8.190 nan 0.000 0.436 11 I N 5.041 125.574 120.570 -0.062 0.000 2.330 11 I HA 0.591 4.761 4.170 0.000 0.000 0.289 11 I C -0.286 175.792 176.117 -0.064 0.000 1.001 11 I CA -0.700 60.558 61.300 -0.071 0.000 1.193 11 I CB 1.638 39.606 38.000 -0.053 0.000 1.345 11 I HN 0.535 nan 8.210 nan 0.000 0.461 12 V N 3.384 123.243 119.914 -0.092 0.000 2.914 12 V HA 0.675 4.795 4.120 0.000 0.000 0.314 12 V C -0.718 175.352 176.094 -0.041 0.000 1.084 12 V CA -0.918 61.344 62.300 -0.062 0.000 0.963 12 V CB 1.953 33.723 31.823 -0.088 0.000 1.025 12 V HN 0.807 nan 8.190 nan 0.000 0.432 13 K N 2.504 122.910 120.400 0.010 0.000 2.274 13 K HA 0.615 4.935 4.320 0.000 0.000 0.262 13 K C -0.193 176.454 176.600 0.079 0.000 0.961 13 K CA -0.765 55.539 56.287 0.027 0.000 0.833 13 K CB 2.419 34.929 32.500 0.018 0.000 1.102 13 K HN 0.811 nan 8.250 nan 0.000 0.436 14 R N 2.302 122.862 120.500 0.100 0.000 2.811 14 R HA 0.003 4.343 4.340 0.000 0.000 0.265 14 R C -0.017 176.333 176.300 0.083 0.000 1.026 14 R CA 0.556 56.742 56.100 0.144 0.000 1.142 14 R CB 0.621 31.002 30.300 0.135 0.000 1.027 14 R HN 0.719 nan 8.270 nan 0.000 0.465 15 K N 1.119 121.559 120.400 0.066 0.000 3.336 15 K HA 0.154 4.474 4.320 0.000 0.000 0.252 15 K C -0.335 176.278 176.600 0.021 0.000 1.031 15 K CA -0.516 55.791 56.287 0.033 0.000 1.690 15 K CB 0.091 32.602 32.500 0.018 0.000 2.591 15 K HN 0.488 nan 8.250 nan 0.000 0.798 16 E N 2.018 122.223 120.200 0.008 0.000 2.227 16 E HA 0.129 4.479 4.350 0.000 0.000 0.282 16 E C -0.766 175.834 176.600 -0.000 0.000 1.015 16 E CA -0.312 56.091 56.400 0.004 0.000 0.823 16 E CB 1.470 31.170 29.700 0.001 0.000 1.081 16 E HN 0.132 nan 8.360 nan 0.000 0.396 17 V N 4.379 124.295 119.914 0.003 0.000 2.399 17 V HA -0.099 4.021 4.120 0.000 0.000 0.245 17 V C 0.502 176.594 176.094 -0.004 0.000 1.089 17 V CA 0.551 62.851 62.300 0.001 0.000 1.196 17 V CB -1.668 30.158 31.823 0.006 0.000 1.221 17 V HN 0.749 nan 8.190 nan 0.000 0.482 18 E N 2.013 122.207 120.200 -0.010 0.000 2.369 18 E HA -0.176 4.174 4.350 0.000 0.000 0.165 18 E C 0.411 177.005 176.600 -0.009 0.000 1.622 18 E CA 0.371 56.764 56.400 -0.012 0.000 0.660 18 E CB -0.830 28.864 29.700 -0.010 0.000 1.085 18 E HN 0.797 nan 8.360 nan 0.000 0.346 19 T N 2.580 117.128 114.554 -0.009 0.000 2.656 19 T HA -0.093 4.257 4.350 0.000 0.000 0.263 19 T C 0.495 175.191 174.700 -0.006 0.000 1.017 19 T CA 0.333 62.429 62.100 -0.007 0.000 1.216 19 T CB 0.092 68.955 68.868 -0.007 0.000 0.989 19 T HN 0.138 nan 8.240 nan 0.000 0.507 20 K N 3.513 123.910 120.400 -0.004 0.000 2.046 20 K HA 0.091 4.411 4.320 0.000 0.000 0.248 20 K C 1.008 177.606 176.600 -0.004 0.000 1.123 20 K CA 0.167 56.452 56.287 -0.004 0.000 1.145 20 K CB -0.265 32.233 32.500 -0.002 0.000 1.028 20 K HN 0.746 nan 8.250 nan 0.000 0.354 21 S N -0.154 115.543 115.700 -0.005 0.000 2.436 21 S HA 0.094 4.564 4.470 0.000 0.000 0.207 21 S C 0.344 174.940 174.600 -0.006 0.000 0.847 21 S CA -0.259 57.938 58.200 -0.005 0.000 1.623 21 S CB -0.363 62.834 63.200 -0.005 0.000 1.267 21 S HN 0.406 nan 8.310 nan 0.000 0.591 22 A N 1.419 124.235 122.820 -0.007 0.000 2.591 22 A HA 0.492 4.812 4.320 0.000 0.000 0.244 22 A C 1.715 179.295 177.584 -0.007 0.000 1.031 22 A CA 1.274 53.306 52.037 -0.008 0.000 0.767 22 A CB -1.090 17.904 19.000 -0.010 0.000 0.942 22 A HN 2.129 nan 8.150 nan 0.000 0.514 23 G N 1.377 110.173 108.800 -0.007 0.000 2.490 23 G HA2 0.192 4.152 3.960 0.000 0.000 0.214 23 G HA3 0.192 4.152 3.960 0.000 0.000 0.214 23 G C 1.346 176.243 174.900 -0.005 0.000 1.151 23 G CA 0.959 46.056 45.100 -0.006 0.000 0.684 23 G HN 2.733 nan 8.290 nan 0.000 0.518 24 G N -0.364 108.433 108.800 -0.005 0.000 1.960 24 G HA2 0.214 4.174 3.960 0.000 0.000 0.066 24 G HA3 0.214 4.174 3.960 0.000 0.000 0.066 24 G C 0.919 175.816 174.900 -0.004 0.000 0.709 24 G CA 0.403 45.501 45.100 -0.004 0.000 1.109 24 G HN 0.835 nan 8.290 nan 0.000 0.343 25 I N 1.664 122.232 120.570 -0.003 0.000 2.876 25 I HA 0.137 4.307 4.170 0.000 0.000 0.264 25 I C 0.808 176.924 176.117 -0.003 0.000 1.204 25 I CA 0.417 61.715 61.300 -0.003 0.000 1.485 25 I CB 0.235 38.234 38.000 -0.002 0.000 1.103 25 I HN -0.018 nan 8.210 nan 0.000 0.446 26 V N 3.200 123.113 119.914 -0.003 0.000 2.470 26 V HA 0.018 4.138 4.120 0.000 0.000 0.276 26 V C 0.237 176.329 176.094 -0.003 0.000 1.040 26 V CA -0.160 62.138 62.300 -0.003 0.000 1.008 26 V CB 1.308 33.129 31.823 -0.003 0.000 0.990 26 V HN 0.187 nan 8.190 nan 0.000 0.477 27 L N 5.757 126.979 121.223 -0.003 0.000 2.401 27 L HA 0.219 4.559 4.340 0.000 0.000 0.283 27 L C 0.957 177.826 176.870 -0.003 0.000 1.151 27 L CA 0.071 54.909 54.840 -0.003 0.000 0.942 27 L CB 0.797 42.855 42.059 -0.002 0.000 1.283 27 L HN 0.806 nan 8.230 nan 0.000 0.442 28 T N 3.944 118.496 114.554 -0.003 0.000 2.765 28 T HA 0.183 4.533 4.350 0.000 0.000 0.284 28 T C 0.834 175.532 174.700 -0.003 0.000 0.946 28 T CA -0.068 62.030 62.100 -0.003 0.000 1.185 28 T CB -0.081 68.784 68.868 -0.005 0.000 0.887 28 T HN 0.750 nan 8.240 nan 0.000 0.532 29 G N 4.051 112.850 108.800 -0.002 0.000 2.491 29 G HA2 0.220 4.180 3.960 0.000 0.000 0.238 29 G HA3 0.220 4.180 3.960 0.000 0.000 0.238 29 G C 0.274 175.173 174.900 -0.001 0.000 1.277 29 G CA -0.628 44.471 45.100 -0.001 0.000 0.851 29 G HN 0.798 nan 8.290 nan 0.000 0.573 30 S N 0.460 116.159 115.700 -0.001 0.000 2.752 30 S HA 0.205 4.675 4.470 0.000 0.000 0.329 30 S C 1.228 175.828 174.600 -0.000 0.000 1.204 30 S CA 0.207 58.407 58.200 -0.000 0.000 1.252 30 S CB -0.239 62.962 63.200 0.001 0.000 1.053 30 S HN 0.978 nan 8.310 nan 0.000 0.533 31 A N 4.596 127.416 122.820 -0.001 0.000 2.640 31 A HA 0.638 4.958 4.320 0.000 0.000 0.282 31 A C 0.855 178.439 177.584 0.000 0.000 1.357 31 A CA 0.185 52.221 52.037 -0.001 0.000 0.946 31 A CB -0.877 18.122 19.000 -0.002 0.000 1.065 31 A HN 1.933 nan 8.150 nan 0.000 0.541 32 A N -1.311 121.510 122.820 0.001 0.000 1.977 32 A HA 0.340 4.660 4.320 0.000 0.000 0.256 32 A C 0.342 177.927 177.584 0.002 0.000 1.365 32 A CA 0.982 53.021 52.037 0.003 0.000 0.721 32 A CB -1.663 17.340 19.000 0.004 0.000 1.192 32 A HN 2.473 nan 8.150 nan 0.000 0.289 33 A N 0.607 123.428 122.820 0.002 0.000 2.586 33 A HA 0.869 5.189 4.320 0.000 0.000 0.291 33 A C -0.562 177.022 177.584 0.000 0.000 1.062 33 A CA 0.069 52.106 52.037 -0.000 0.000 0.666 33 A CB 0.913 19.910 19.000 -0.006 0.000 1.281 33 A HN 1.349 nan 8.150 nan 0.000 0.421 34 K N -0.313 120.086 120.400 -0.002 0.000 2.279 34 K HA 0.793 5.113 4.320 0.000 0.000 0.238 34 K C -0.177 176.411 176.600 -0.019 0.000 1.084 34 K CA -0.226 56.062 56.287 0.001 0.000 0.885 34 K CB 1.910 34.420 32.500 0.018 0.000 1.319 34 K HN 0.818 nan 8.250 nan 0.000 0.494 35 S N -0.810 114.879 115.700 -0.018 0.000 2.489 35 S HA 0.270 4.740 4.470 0.000 0.000 0.291 35 S C 0.385 174.900 174.600 -0.141 0.000 1.151 35 S CA -0.267 57.899 58.200 -0.057 0.000 1.082 35 S CB 0.652 63.836 63.200 -0.027 0.000 1.019 35 S HN 0.645 nan 8.310 nan 0.000 0.492 36 T N 2.080 116.483 114.554 -0.253 0.000 3.044 36 T HA 0.343 4.693 4.350 0.000 0.000 0.250 36 T C 0.610 174.838 174.700 -0.787 0.000 1.081 36 T CA -0.131 61.635 62.100 -0.558 0.000 1.040 36 T CB 0.026 68.666 68.868 -0.379 0.000 0.962 36 T HN 0.417 nan 8.240 nan 0.000 0.506 37 R N 0.951 121.235 120.500 -0.360 0.000 2.500 37 R HA 0.762 5.102 4.340 0.000 0.000 0.275 37 R C 0.443 176.747 176.300 0.008 0.000 1.051 37 R CA 0.330 56.318 56.100 -0.185 0.000 1.088 37 R CB 1.174 31.424 30.300 -0.083 0.000 1.063 37 R HN 0.455 nan 8.270 nan 0.000 0.511 38 G N -0.133 108.751 108.800 0.140 0.000 2.601 38 G HA2 0.321 4.281 3.960 0.000 0.000 0.291 38 G HA3 0.321 4.281 3.960 0.000 0.000 0.291 38 G C -1.680 173.306 174.900 0.143 0.000 1.456 38 G CA -0.563 44.674 45.100 0.229 0.000 0.804 38 G HN 0.432 nan 8.290 nan 0.000 0.499 39 E N 0.089 120.346 120.200 0.096 0.000 2.183 39 E HA 0.551 4.901 4.350 0.000 0.000 0.271 39 E C -0.262 176.361 176.600 0.039 0.000 0.919 39 E CA -0.603 55.831 56.400 0.057 0.000 0.781 39 E CB 2.194 31.917 29.700 0.038 0.000 1.140 39 E HN 0.272 nan 8.360 nan 0.000 0.402 40 V N 5.435 125.366 119.914 0.029 0.000 2.811 40 V HA 0.045 4.165 4.120 0.000 0.000 0.302 40 V C 1.031 177.128 176.094 0.004 0.000 1.063 40 V CA 0.370 62.677 62.300 0.011 0.000 1.088 40 V CB 1.036 32.866 31.823 0.013 0.000 0.982 40 V HN 0.757 nan 8.190 nan 0.000 0.485 41 L N 2.534 123.753 121.223 -0.006 0.000 2.663 41 L HA 0.629 4.969 4.340 0.000 0.000 0.218 41 L C 0.682 177.546 176.870 -0.010 0.000 1.043 41 L CA 0.680 55.516 54.840 -0.007 0.000 0.876 41 L CB 0.228 42.280 42.059 -0.012 0.000 1.263 41 L HN 0.714 nan 8.230 nan 0.000 0.486 42 A N -0.113 122.698 122.820 -0.015 0.000 2.572 42 A HA 0.778 5.098 4.320 0.000 0.000 0.295 42 A C -1.483 176.091 177.584 -0.016 0.000 1.072 42 A CA -0.419 51.609 52.037 -0.015 0.000 0.691 42 A CB 2.010 20.999 19.000 -0.019 0.000 1.291 42 A HN -0.183 nan 8.150 nan 0.000 0.404 43 V N 0.905 120.813 119.914 -0.010 0.000 2.686 43 V HA 0.682 4.802 4.120 0.000 0.000 0.306 43 V C 0.852 176.946 176.094 0.001 0.000 1.065 43 V CA -0.120 62.177 62.300 -0.005 0.000 0.894 43 V CB 1.656 33.480 31.823 0.002 0.000 1.004 43 V HN 1.424 nan 8.190 nan 0.000 0.424 44 G N 2.281 111.084 108.800 0.005 0.000 2.621 44 G HA2 0.214 4.174 3.960 0.000 0.000 0.271 44 G HA3 0.214 4.174 3.960 0.000 0.000 0.271 44 G C 0.748 175.677 174.900 0.048 0.000 1.236 44 G CA -0.338 44.776 45.100 0.022 0.000 0.958 44 G HN 0.678 nan 8.290 nan 0.000 0.512 45 N N 0.345 119.092 118.700 0.079 0.000 1.997 45 N HA -0.009 4.731 4.740 0.000 0.000 0.198 45 N C 1.077 176.620 175.510 0.054 0.000 1.063 45 N CA 1.738 54.828 53.050 0.066 0.000 0.860 45 N CB -0.430 38.103 38.487 0.078 0.000 1.063 45 N HN 0.824 nan 8.380 nan 0.000 0.424 46 G N -0.873 107.970 108.800 0.072 0.000 2.342 46 G HA2 0.272 4.232 3.960 0.000 0.000 0.297 46 G HA3 0.272 4.232 3.960 0.000 0.000 0.297 46 G C -1.504 173.401 174.900 0.007 0.000 1.313 46 G CA -0.835 44.285 45.100 0.034 0.000 0.830 46 G HN 0.203 nan 8.290 nan 0.000 0.506 47 R N -0.177 120.316 120.500 -0.011 0.000 2.491 47 R HA 0.376 4.716 4.340 0.000 0.000 0.283 47 R C 1.015 177.250 176.300 -0.109 0.000 1.072 47 R CA -0.322 55.755 56.100 -0.040 0.000 1.048 47 R CB 0.345 30.638 30.300 -0.011 0.000 0.983 47 R HN 0.433 nan 8.270 nan 0.000 0.450 48 I N 3.999 124.460 120.570 -0.182 0.000 2.480 48 I HA -0.098 4.072 4.170 0.000 0.000 0.251 48 I C 0.800 176.862 176.117 -0.092 0.000 1.124 48 I CA 0.121 61.312 61.300 -0.181 0.000 1.444 48 I CB -0.141 37.702 38.000 -0.262 0.000 1.098 48 I HN 0.486 nan 8.210 nan 0.000 0.428 49 L N 1.988 123.174 121.223 -0.063 0.000 2.654 49 L HA -0.222 4.118 4.340 0.000 0.000 0.309 49 L C 1.197 178.050 176.870 -0.029 0.000 1.267 49 L CA 0.822 55.642 54.840 -0.034 0.000 0.866 49 L CB -0.124 41.925 42.059 -0.018 0.000 1.108 49 L HN 0.393 nan 8.230 nan 0.000 0.516 50 E N 1.426 121.613 120.200 -0.021 0.000 4.047 50 E HA -0.303 4.047 4.350 0.000 0.000 0.340 50 E C 0.696 177.284 176.600 -0.019 0.000 0.720 50 E CA 1.026 57.416 56.400 -0.017 0.000 1.320 50 E CB -0.972 28.720 29.700 -0.014 0.000 1.685 50 E HN 0.934 nan 8.360 nan 0.000 0.416 51 N N -1.355 117.330 118.700 -0.025 0.000 3.921 51 N HA -0.263 4.477 4.740 0.000 0.000 0.220 51 N C 0.541 176.034 175.510 -0.029 0.000 0.235 51 N CA 3.259 56.294 53.050 -0.026 0.000 2.805 51 N CB -1.724 36.752 38.487 -0.018 0.000 1.351 51 N HN 1.059 nan 8.380 nan 0.000 0.341 52 G N 1.526 110.313 108.800 -0.022 0.000 2.930 52 G HA2 -0.021 3.939 3.960 0.000 0.000 0.322 52 G HA3 -0.021 3.939 3.960 0.000 0.000 0.322 52 G C 0.548 175.432 174.900 -0.026 0.000 0.250 52 G CA 1.443 46.531 45.100 -0.020 0.000 1.215 52 G HN 0.943 nan 8.290 nan 0.000 0.231 53 E N 0.300 120.485 120.200 -0.025 0.000 3.586 53 E HA -0.285 4.065 4.350 0.000 0.000 0.433 53 E C 0.612 177.186 176.600 -0.043 0.000 1.629 53 E CA 1.982 58.365 56.400 -0.029 0.000 1.590 53 E CB -0.661 29.027 29.700 -0.020 0.000 1.485 53 E HN 0.921 nan 8.360 nan 0.000 0.412 54 V N 0.988 120.879 119.914 -0.038 0.000 2.653 54 V HA 0.201 4.321 4.120 0.000 0.000 0.298 54 V C -0.773 175.305 176.094 -0.026 0.000 1.097 54 V CA -0.944 61.328 62.300 -0.048 0.000 0.908 54 V CB 1.603 33.392 31.823 -0.056 0.000 1.024 54 V HN 0.502 nan 8.190 nan 0.000 0.435 55 K N 5.083 125.470 120.400 -0.023 0.000 2.297 55 K HA 0.513 4.833 4.320 0.000 0.000 0.286 55 K C -2.651 173.947 176.600 -0.003 0.000 1.053 55 K CA -1.325 54.956 56.287 -0.010 0.000 0.940 55 K CB 1.714 34.209 32.500 -0.008 0.000 1.019 55 K HN 0.345 nan 8.250 nan 0.000 0.475 56 P HA 0.083 nan 4.420 nan 0.000 0.272 56 P C -0.150 177.156 177.300 0.010 0.000 1.240 56 P CA -0.323 62.782 63.100 0.009 0.000 0.791 56 P CB 0.638 32.343 31.700 0.008 0.000 0.978 57 L N 0.876 122.108 121.223 0.014 0.000 2.416 57 L HA 0.240 4.580 4.340 0.000 0.000 0.262 57 L C 0.969 177.847 176.870 0.013 0.000 1.093 57 L CA -0.227 54.622 54.840 0.015 0.000 0.801 57 L CB 0.110 42.180 42.059 0.018 0.000 1.191 57 L HN 0.235 nan 8.230 nan 0.000 0.459 58 D N -0.441 119.967 120.400 0.014 0.000 2.328 58 D HA 0.046 4.686 4.640 0.000 0.000 0.221 58 D C -0.119 176.190 176.300 0.015 0.000 1.072 58 D CA 0.237 54.245 54.000 0.013 0.000 0.850 58 D CB 0.308 41.116 40.800 0.014 0.000 0.922 58 D HN 0.228 nan 8.370 nan 0.000 0.516 59 V N -0.772 119.151 119.914 0.015 0.000 2.370 59 V HA 0.395 4.515 4.120 0.000 0.000 0.283 59 V C -0.141 175.960 176.094 0.013 0.000 1.023 59 V CA -1.229 61.080 62.300 0.016 0.000 0.857 59 V CB 1.257 33.092 31.823 0.019 0.000 0.985 59 V HN -0.062 nan 8.190 nan 0.000 0.443 60 K N 3.561 123.968 120.400 0.012 0.000 2.174 60 K HA 0.577 4.897 4.320 0.000 0.000 0.275 60 K C -0.360 176.246 176.600 0.009 0.000 1.015 60 K CA -0.793 55.500 56.287 0.010 0.000 0.933 60 K CB 1.766 34.271 32.500 0.009 0.000 1.025 60 K HN 0.480 nan 8.250 nan 0.000 0.463 61 V N 2.531 122.449 119.914 0.007 0.000 2.484 61 V HA 0.041 4.161 4.120 0.000 0.000 0.276 61 V C 1.298 177.396 176.094 0.007 0.000 0.976 61 V CA 1.628 63.931 62.300 0.005 0.000 1.141 61 V CB -0.791 31.033 31.823 0.003 0.000 0.975 61 V HN 1.187 nan 8.190 nan 0.000 0.466 62 G N 3.256 112.061 108.800 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 -0.256 174.653 174.900 0.016 0.000 1.019 62 G CA -0.376 44.731 45.100 0.012 0.000 0.699 62 G HN 0.610 nan 8.290 nan 0.000 0.495 63 D N 0.421 120.832 120.400 0.019 0.000 2.339 63 D HA 0.393 5.033 4.640 0.000 0.000 0.245 63 D C 0.866 177.185 176.300 0.031 0.000 1.115 63 D CA 0.138 54.152 54.000 0.023 0.000 0.917 63 D CB 1.283 42.098 40.800 0.025 0.000 1.192 63 D HN 0.269 nan 8.370 nan 0.000 0.428 64 I N 1.564 122.151 120.570 0.029 0.000 2.291 64 I HA 0.109 4.279 4.170 0.000 0.000 0.292 64 I C 0.276 176.419 176.117 0.042 0.000 1.064 64 I CA -0.662 60.659 61.300 0.035 0.000 1.269 64 I CB 0.712 38.725 38.000 0.022 0.000 1.418 64 I HN 0.027 nan 8.210 nan 0.000 0.485 65 V N 5.066 125.023 119.914 0.071 0.000 2.715 65 V HA 0.618 4.738 4.120 0.000 0.000 0.310 65 V C -0.319 175.829 176.094 0.090 0.000 1.054 65 V CA -0.799 61.553 62.300 0.087 0.000 0.928 65 V CB 2.083 33.976 31.823 0.117 0.000 1.007 65 V HN 0.493 nan 8.190 nan 0.000 0.437 66 I N 5.261 125.856 120.570 0.040 0.000 2.353 66 I HA 0.592 4.762 4.170 0.000 0.000 0.293 66 I C -0.228 175.911 176.117 0.037 0.000 0.992 66 I CA -0.180 61.089 61.300 -0.052 0.000 1.268 66 I CB 1.076 39.037 38.000 -0.065 0.000 1.387 66 I HN 0.834 nan 8.210 nan 0.000 0.478 67 F N 4.189 124.140 119.950 0.003 0.000 2.640 67 F HA 0.505 5.032 4.527 -0.000 0.000 0.324 67 F C -0.538 175.265 175.800 0.006 0.000 1.077 67 F CA -1.246 56.756 58.000 0.004 0.000 0.965 67 F CB 1.014 40.015 39.000 0.002 0.000 1.351 67 F HN 0.327 nan 8.300 nan 0.000 0.487 68 N N 1.594 120.472 118.700 0.297 0.000 2.439 68 N HA 0.013 4.753 4.740 0.000 0.000 0.249 68 N C -0.869 174.841 175.510 0.332 0.000 1.003 68 N CA -0.114 53.054 53.050 0.197 0.000 0.942 68 N CB 0.680 39.240 38.487 0.121 0.000 1.115 68 N HN 0.832 nan 8.380 nan 0.000 0.505 69 D N 3.411 123.989 120.400 0.296 0.000 2.736 69 D HA 0.061 4.701 4.640 0.000 0.000 0.228 69 D C 0.635 177.027 176.300 0.153 0.000 1.077 69 D CA 0.061 54.233 54.000 0.285 0.000 1.096 69 D CB -0.255 40.682 40.800 0.228 0.000 1.138 69 D HN 0.668 nan 8.370 nan 0.000 0.461 70 G N 0.231 109.112 108.800 0.135 0.000 2.494 70 G HA2 -0.100 3.860 3.960 0.000 0.000 0.270 70 G HA3 -0.100 3.860 3.960 0.000 0.000 0.270 70 G C 0.605 175.577 174.900 0.121 0.000 1.423 70 G CA -0.340 44.832 45.100 0.120 0.000 1.055 70 G HN 0.394 nan 8.290 nan 0.000 0.536 71 Y N 0.391 120.707 120.300 0.026 0.000 2.243 71 Y HA 0.080 4.630 4.550 0.000 0.000 0.293 71 Y C 2.671 178.574 175.900 0.006 0.000 1.124 71 Y CA 1.887 59.996 58.100 0.015 0.000 1.159 71 Y CB -0.377 38.090 38.460 0.012 0.000 1.008 71 Y HN 0.385 nan 8.280 nan 0.000 0.527 72 G N 0.033 108.844 108.800 0.019 0.000 2.586 72 G HA2 -0.076 3.884 3.960 0.000 0.000 0.215 72 G HA3 -0.076 3.884 3.960 0.000 0.000 0.215 72 G C 0.101 174.924 174.900 -0.128 0.000 1.128 72 G CA 0.497 45.560 45.100 -0.061 0.000 0.774 72 G HN 0.146 nan 8.290 nan 0.000 0.543 73 V N 2.113 121.948 119.914 -0.132 0.000 2.408 73 V HA 0.264 4.384 4.120 0.000 0.000 0.267 73 V C -0.139 175.853 176.094 -0.170 0.000 1.047 73 V CA -0.462 61.751 62.300 -0.145 0.000 0.937 73 V CB 1.036 32.797 31.823 -0.103 0.000 0.999 73 V HN 0.129 nan 8.190 nan 0.000 0.472 74 K N 2.735 123.039 120.400 -0.161 0.000 2.166 74 K HA 0.616 4.936 4.320 0.000 0.000 0.245 74 K C -0.272 176.261 176.600 -0.111 0.000 0.967 74 K CA -0.539 55.664 56.287 -0.141 0.000 0.863 74 K CB 2.090 34.511 32.500 -0.132 0.000 1.107 74 K HN 0.525 nan 8.250 nan 0.000 0.436 75 S N 1.035 116.683 115.700 -0.086 0.000 2.454 75 S HA 0.415 4.885 4.470 0.000 0.000 0.306 75 S C -0.917 173.650 174.600 -0.054 0.000 1.100 75 S CA -0.485 57.677 58.200 -0.063 0.000 1.087 75 S CB 0.666 63.840 63.200 -0.044 0.000 1.019 75 S HN 0.408 nan 8.310 nan 0.000 0.480 76 E N 2.021 122.192 120.200 -0.048 0.000 2.433 76 E HA 0.457 4.807 4.350 0.000 0.000 0.273 76 E C -1.462 175.119 176.600 -0.030 0.000 0.950 76 E CA -0.781 55.595 56.400 -0.041 0.000 0.796 76 E CB 1.960 31.632 29.700 -0.047 0.000 1.330 76 E HN 0.508 nan 8.360 nan 0.000 0.455 77 K N 1.297 121.682 120.400 -0.026 0.000 2.483 77 K HA 0.513 4.833 4.320 0.000 0.000 0.256 77 K C -1.387 175.202 176.600 -0.019 0.000 0.961 77 K CA -0.254 56.021 56.287 -0.020 0.000 0.873 77 K CB 0.477 32.967 32.500 -0.016 0.000 1.107 77 K HN 0.286 nan 8.250 nan 0.000 0.432 78 I N 3.984 124.543 120.570 -0.017 0.000 2.439 78 I HA 0.230 4.400 4.170 0.000 0.000 0.285 78 I C -0.289 175.821 176.117 -0.012 0.000 1.021 78 I CA -0.092 61.198 61.300 -0.016 0.000 1.091 78 I CB 1.904 39.892 38.000 -0.019 0.000 1.242 78 I HN 0.788 nan 8.210 nan 0.000 0.439 79 D N 4.318 124.711 120.400 -0.011 0.000 3.070 79 D HA -0.291 4.349 4.640 0.000 0.000 0.220 79 D C 0.263 176.559 176.300 -0.007 0.000 1.176 79 D CA 1.104 55.099 54.000 -0.008 0.000 0.924 79 D CB -0.577 40.218 40.800 -0.008 0.000 1.124 79 D HN 0.891 nan 8.370 nan 0.000 0.411 80 N N -0.095 118.601 118.700 -0.008 0.000 2.920 80 N HA -0.159 4.581 4.740 0.000 0.000 0.247 80 N C -0.951 174.555 175.510 -0.006 0.000 1.123 80 N CA 0.884 53.930 53.050 -0.006 0.000 0.711 80 N CB -0.487 37.998 38.487 -0.005 0.000 1.065 80 N HN 0.338 nan 8.380 nan 0.000 0.554 81 E N 0.545 120.741 120.200 -0.007 0.000 2.222 81 E HA 0.333 4.683 4.350 0.000 0.000 0.267 81 E C -0.612 175.983 176.600 -0.008 0.000 0.884 81 E CA -0.501 55.896 56.400 -0.006 0.000 0.764 81 E CB 0.972 30.668 29.700 -0.005 0.000 1.169 81 E HN 0.021 nan 8.360 nan 0.000 0.413 82 E N 1.996 122.193 120.200 -0.004 0.000 2.104 82 E HA 0.185 4.535 4.350 0.000 0.000 0.278 82 E C -0.658 175.937 176.600 -0.007 0.000 1.127 82 E CA -0.148 56.250 56.400 -0.004 0.000 0.897 82 E CB 0.250 29.952 29.700 0.003 0.000 1.043 82 E HN 0.351 nan 8.360 nan 0.000 0.410 83 V N 1.073 120.974 119.914 -0.020 0.000 3.001 83 V HA 0.701 4.821 4.120 0.000 0.000 0.314 83 V C -0.564 175.496 176.094 -0.058 0.000 1.099 83 V CA -1.107 61.172 62.300 -0.034 0.000 0.989 83 V CB 1.928 33.730 31.823 -0.036 0.000 1.040 83 V HN 0.291 nan 8.190 nan 0.000 0.434 84 L N 2.818 123.987 121.223 -0.091 0.000 2.354 84 L HA 0.715 5.055 4.340 0.000 0.000 0.264 84 L C -0.626 176.150 176.870 -0.157 0.000 1.008 84 L CA -0.321 54.434 54.840 -0.141 0.000 0.819 84 L CB 2.010 43.936 42.059 -0.222 0.000 1.339 84 L HN 0.627 nan 8.230 nan 0.000 0.420 85 I N 4.014 124.489 120.570 -0.157 0.000 2.468 85 I HA 0.582 4.752 4.170 0.000 0.000 0.285 85 I C -0.522 175.504 176.117 -0.151 0.000 1.039 85 I CA -0.283 60.934 61.300 -0.139 0.000 1.074 85 I CB 1.477 39.415 38.000 -0.103 0.000 1.228 85 I HN 0.591 nan 8.210 nan 0.000 0.436 86 M N 3.911 123.420 119.600 -0.152 0.000 2.683 86 M HA 0.632 5.112 4.480 0.000 0.000 0.274 86 M C -0.912 175.339 176.300 -0.081 0.000 1.272 86 M CA -0.540 54.684 55.300 -0.127 0.000 0.833 86 M CB 2.036 34.532 32.600 -0.174 0.000 1.708 86 M HN 0.454 nan 8.290 nan 0.000 0.463 87 S N -0.464 115.208 115.700 -0.046 0.000 2.652 87 S HA 0.251 4.721 4.470 0.000 0.000 0.270 87 S C 0.744 175.339 174.600 -0.008 0.000 1.243 87 S CA 0.022 58.212 58.200 -0.017 0.000 0.999 87 S CB 1.615 64.818 63.200 0.006 0.000 0.973 87 S HN 0.884 nan 8.310 nan 0.000 0.544 88 E N 0.964 121.168 120.200 0.007 0.000 2.130 88 E HA -0.192 4.158 4.350 0.000 0.000 0.196 88 E C 1.753 178.369 176.600 0.025 0.000 0.998 88 E CA 1.638 58.048 56.400 0.016 0.000 0.806 88 E CB -0.415 29.296 29.700 0.020 0.000 0.738 88 E HN 0.793 nan 8.360 nan 0.000 0.459 89 S N 1.090 116.805 115.700 0.025 0.000 2.402 89 S HA -0.184 4.286 4.470 0.000 0.000 0.233 89 S C 1.366 175.991 174.600 0.042 0.000 1.030 89 S CA 1.445 59.664 58.200 0.032 0.000 1.003 89 S CB -0.201 63.018 63.200 0.031 0.000 0.813 89 S HN 0.341 nan 8.310 nan 0.000 0.477 90 D N 0.795 121.219 120.400 0.041 0.000 2.347 90 D HA 0.190 4.830 4.640 0.000 0.000 0.213 90 D C 0.385 176.749 176.300 0.107 0.000 0.985 90 D CA 0.324 54.362 54.000 0.064 0.000 0.879 90 D CB 0.052 40.873 40.800 0.035 0.000 0.919 90 D HN 0.403 nan 8.370 nan 0.000 0.526 91 I N 1.368 121.990 120.570 0.086 0.000 2.395 91 I HA 0.074 4.244 4.170 0.000 0.000 0.289 91 I C 1.436 177.606 176.117 0.088 0.000 1.023 91 I CA -0.299 61.072 61.300 0.118 0.000 1.350 91 I CB 1.862 39.914 38.000 0.087 0.000 1.409 91 I HN -0.230 nan 8.210 nan 0.000 0.507 92 L N 5.140 126.417 121.223 0.091 0.000 2.467 92 L HA 0.480 4.820 4.340 0.000 0.000 0.213 92 L C 0.732 177.625 176.870 0.038 0.000 1.053 92 L CA 0.252 55.125 54.840 0.055 0.000 0.847 92 L CB 0.267 42.352 42.059 0.043 0.000 1.075 92 L HN 0.774 nan 8.230 nan 0.000 0.479 93 A N -0.279 122.565 122.820 0.040 0.000 2.536 93 A HA 0.701 5.021 4.320 0.000 0.000 0.293 93 A C -1.589 176.013 177.584 0.031 0.000 1.119 93 A CA -0.475 51.578 52.037 0.027 0.000 0.654 93 A CB 1.216 20.224 19.000 0.014 0.000 1.291 93 A HN -0.025 nan 8.150 nan 0.000 0.439 94 I N 0.003 120.586 120.570 0.022 0.000 2.646 94 I HA 0.484 4.654 4.170 0.000 0.000 0.299 94 I C -0.809 175.316 176.117 0.013 0.000 1.036 94 I CA -1.127 60.186 61.300 0.022 0.000 1.074 94 I CB 2.205 40.218 38.000 0.021 0.000 1.258 94 I HN 0.260 nan 8.210 nan 0.000 0.430 95 V N 4.666 124.587 119.914 0.012 0.000 2.270 95 V HA 0.236 4.356 4.120 0.000 0.000 0.263 95 V C 0.108 176.206 176.094 0.007 0.000 1.066 95 V CA -0.379 61.925 62.300 0.006 0.000 0.857 95 V CB -0.051 31.773 31.823 0.002 0.000 1.099 95 V HN 0.701 nan 8.190 nan 0.000 0.476 96 E N 2.740 122.943 120.200 0.006 0.000 2.254 96 E HA 0.750 5.100 4.350 0.000 0.000 0.261 96 E C 0.722 177.324 176.600 0.004 0.000 1.051 96 E CA -0.188 56.215 56.400 0.006 0.000 0.902 96 E CB 1.346 31.050 29.700 0.007 0.000 1.168 96 E HN 0.773 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 52.039 52.037 0.003 0.000 0.836 97 A CB 0.000 19.002 19.000 0.002 0.000 0.831 97 A HN 0.000 nan 8.150 nan 0.000 0.486