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 1sx4_1_O 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 -0.009 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 N N 1.231 119.925 118.700 -0.010 0.000 2.491 2 N HA 0.822 5.562 4.740 -0.000 0.000 0.279 2 N C -1.101 174.400 175.510 -0.015 0.000 1.236 2 N CA -0.337 52.706 53.050 -0.012 0.000 0.982 2 N CB 1.459 39.940 38.487 -0.010 0.000 1.194 2 N HN 0.666 nan 8.380 nan 0.000 0.582 3 I N -2.014 118.546 120.570 -0.018 0.000 2.750 3 I HA 0.532 4.702 4.170 -0.000 0.000 0.308 3 I C 0.089 176.192 176.117 -0.023 0.000 1.016 3 I CA -0.844 60.442 61.300 -0.023 0.000 1.098 3 I CB 1.114 39.097 38.000 -0.028 0.000 1.279 3 I HN 0.600 nan 8.210 nan 0.000 0.454 4 R N 3.620 124.103 120.500 -0.028 0.000 2.680 4 R HA 0.509 4.849 4.340 -0.000 0.000 0.278 4 R C -2.772 173.503 176.300 -0.041 0.000 1.582 4 R CA -1.403 54.680 56.100 -0.029 0.000 1.177 4 R CB 0.760 31.046 30.300 -0.024 0.000 1.232 4 R HN 0.540 nan 8.270 nan 0.000 0.528 5 P HA 0.048 nan 4.420 nan 0.000 0.271 5 P C -0.591 176.661 177.300 -0.079 0.000 1.216 5 P CA -0.399 62.665 63.100 -0.060 0.000 0.776 5 P CB 0.848 32.520 31.700 -0.047 0.000 0.881 6 L N 4.941 126.082 121.223 -0.137 0.000 2.313 6 L HA 0.106 4.446 4.340 -0.000 0.000 0.282 6 L C 0.534 177.225 176.870 -0.298 0.000 1.092 6 L CA -0.140 54.541 54.840 -0.265 0.000 0.831 6 L CB -0.812 41.022 42.059 -0.375 0.000 1.159 6 L HN 0.750 nan 8.230 nan 0.000 0.442 7 H N 3.413 122.479 119.070 -0.007 0.000 2.750 7 H HA -0.231 4.325 4.556 0.000 0.000 0.236 7 H C 0.851 176.176 175.328 -0.006 0.000 0.693 7 H CA 1.087 57.131 56.048 -0.005 0.000 1.469 7 H CB -0.751 29.009 29.762 -0.003 0.000 1.285 7 H HN 0.872 nan 8.280 nan 0.000 0.448 8 D N 0.674 121.160 120.400 0.143 0.000 2.078 8 D HA -0.241 4.399 4.640 -0.000 0.000 0.169 8 D C -0.294 176.032 176.300 0.043 0.000 1.364 8 D CA 1.076 55.133 54.000 0.095 0.000 1.286 8 D CB -0.655 40.223 40.800 0.129 0.000 1.274 8 D HN 0.656 nan 8.370 nan 0.000 0.522 9 R N 0.721 121.230 120.500 0.015 0.000 2.543 9 R HA 0.504 4.844 4.340 -0.000 0.000 0.277 9 R C 0.180 176.465 176.300 -0.025 0.000 1.074 9 R CA -0.146 55.941 56.100 -0.021 0.000 1.076 9 R CB 1.059 31.329 30.300 -0.050 0.000 0.993 9 R HN 0.115 nan 8.270 nan 0.000 0.459 10 V N 3.912 123.802 119.914 -0.039 0.000 2.604 10 V HA 0.474 4.594 4.120 -0.000 0.000 0.305 10 V C 0.494 176.549 176.094 -0.065 0.000 1.043 10 V CA -0.806 61.470 62.300 -0.041 0.000 0.888 10 V CB 2.136 33.941 31.823 -0.031 0.000 0.995 10 V HN 0.551 nan 8.190 nan 0.000 0.429 11 I N 5.035 125.574 120.570 -0.052 0.000 2.312 11 I HA 0.567 4.737 4.170 -0.000 0.000 0.290 11 I C -0.212 175.875 176.117 -0.051 0.000 1.008 11 I CA -0.531 60.733 61.300 -0.060 0.000 1.226 11 I CB 1.619 39.591 38.000 -0.047 0.000 1.371 11 I HN 0.611 nan 8.210 nan 0.000 0.468 12 V N 3.978 123.848 119.914 -0.074 0.000 3.074 12 V HA 0.686 4.806 4.120 -0.000 0.000 0.314 12 V C -0.833 175.242 176.094 -0.031 0.000 1.117 12 V CA -0.860 61.413 62.300 -0.045 0.000 1.014 12 V CB 2.055 33.843 31.823 -0.059 0.000 1.057 12 V HN 0.789 nan 8.190 nan 0.000 0.438 13 K N 2.281 122.692 120.400 0.018 0.000 2.324 13 K HA 0.625 4.945 4.320 -0.000 0.000 0.253 13 K C -0.509 176.144 176.600 0.088 0.000 0.932 13 K CA -0.860 55.447 56.287 0.033 0.000 0.799 13 K CB 2.620 35.133 32.500 0.022 0.000 1.154 13 K HN 0.850 nan 8.250 nan 0.000 0.425 14 R N 2.029 122.588 120.500 0.098 0.000 2.707 14 R HA 0.186 4.526 4.340 -0.000 0.000 0.270 14 R C -0.211 176.140 176.300 0.084 0.000 1.083 14 R CA 0.013 56.200 56.100 0.144 0.000 1.182 14 R CB 0.784 31.169 30.300 0.142 0.000 1.084 14 R HN 0.687 nan 8.270 nan 0.000 0.528 15 K N 0.800 121.240 120.400 0.067 0.000 2.296 15 K HA 0.227 4.547 4.320 -0.000 0.000 0.243 15 K C -0.768 175.842 176.600 0.016 0.000 1.082 15 K CA -0.913 55.393 56.287 0.031 0.000 0.929 15 K CB 0.484 32.995 32.500 0.018 0.000 1.353 15 K HN 0.443 nan 8.250 nan 0.000 0.536 16 E N 1.984 122.187 120.200 0.005 0.000 2.328 16 E HA 0.028 4.378 4.350 -0.000 0.000 0.265 16 E C -0.283 176.315 176.600 -0.003 0.000 1.057 16 E CA 0.025 56.426 56.400 0.002 0.000 0.916 16 E CB 0.239 29.939 29.700 0.000 0.000 0.993 16 E HN 0.241 nan 8.360 nan 0.000 0.446 17 V N 4.887 124.802 119.914 0.002 0.000 2.668 17 V HA -0.195 3.925 4.120 -0.000 0.000 0.223 17 V C 0.790 176.882 176.094 -0.004 0.000 1.194 17 V CA 1.096 63.397 62.300 0.001 0.000 1.338 17 V CB -1.876 29.950 31.823 0.005 0.000 1.270 17 V HN 0.800 nan 8.190 nan 0.000 0.494 18 E N 1.204 121.398 120.200 -0.009 0.000 2.313 18 E HA -0.157 4.193 4.350 -0.000 0.000 0.190 18 E C 0.423 177.018 176.600 -0.008 0.000 1.406 18 E CA 0.416 56.810 56.400 -0.011 0.000 0.668 18 E CB -0.662 29.032 29.700 -0.009 0.000 1.135 18 E HN 0.797 nan 8.360 nan 0.000 0.375 19 T N 2.489 117.037 114.554 -0.010 0.000 2.750 19 T HA -0.079 4.271 4.350 -0.000 0.000 0.277 19 T C 0.518 175.214 174.700 -0.007 0.000 0.996 19 T CA 0.308 62.404 62.100 -0.007 0.000 1.195 19 T CB 0.189 69.053 68.868 -0.008 0.000 0.963 19 T HN 0.125 nan 8.240 nan 0.000 0.516 20 K N 3.422 123.819 120.400 -0.005 0.000 2.079 20 K HA 0.123 4.443 4.320 -0.000 0.000 0.255 20 K C 1.049 177.647 176.600 -0.004 0.000 1.114 20 K CA -0.027 56.258 56.287 -0.004 0.000 1.056 20 K CB -0.169 32.329 32.500 -0.003 0.000 1.176 20 K HN 0.750 nan 8.250 nan 0.000 0.353 21 S N 0.084 115.781 115.700 -0.005 0.000 2.501 21 S HA 0.129 4.599 4.470 -0.000 0.000 0.250 21 S C 0.589 175.186 174.600 -0.006 0.000 0.959 21 S CA -0.141 58.056 58.200 -0.005 0.000 1.250 21 S CB -0.224 62.973 63.200 -0.005 0.000 0.933 21 S HN 0.373 nan 8.310 nan 0.000 0.420 22 A N 1.755 124.570 122.820 -0.008 0.000 2.616 22 A HA 0.446 4.766 4.320 -0.000 0.000 0.234 22 A C 1.731 179.311 177.584 -0.007 0.000 1.024 22 A CA 1.252 53.284 52.037 -0.008 0.000 0.758 22 A CB -1.225 17.769 19.000 -0.010 0.000 0.939 22 A HN 2.124 nan 8.150 nan 0.000 0.510 23 G N 1.149 109.944 108.800 -0.007 0.000 2.454 23 G HA2 0.163 4.123 3.960 -0.000 0.000 0.225 23 G HA3 0.163 4.123 3.960 -0.000 0.000 0.225 23 G C 1.414 176.311 174.900 -0.005 0.000 1.138 23 G CA 1.055 46.151 45.100 -0.006 0.000 0.667 23 G HN 2.887 nan 8.290 nan 0.000 0.512 24 G N -0.479 108.318 108.800 -0.005 0.000 2.104 24 G HA2 0.229 4.189 3.960 -0.000 0.000 0.055 24 G HA3 0.229 4.189 3.960 -0.000 0.000 0.055 24 G C 0.890 175.788 174.900 -0.004 0.000 0.815 24 G CA 0.323 45.420 45.100 -0.004 0.000 1.125 24 G HN 0.858 nan 8.290 nan 0.000 0.379 25 I N 1.600 122.168 120.570 -0.003 0.000 2.676 25 I HA 0.076 4.246 4.170 -0.000 0.000 0.259 25 I C 0.829 176.944 176.117 -0.003 0.000 1.194 25 I CA 0.588 61.887 61.300 -0.003 0.000 1.473 25 I CB -0.096 37.903 38.000 -0.002 0.000 1.096 25 I HN -0.021 nan 8.210 nan 0.000 0.443 26 V N 3.138 123.050 119.914 -0.003 0.000 2.455 26 V HA 0.043 4.163 4.120 -0.000 0.000 0.273 26 V C 0.194 176.286 176.094 -0.003 0.000 1.045 26 V CA -0.287 62.012 62.300 -0.003 0.000 0.976 26 V CB 1.188 33.010 31.823 -0.003 0.000 0.993 26 V HN 0.127 nan 8.190 nan 0.000 0.475 27 L N 5.144 126.365 121.223 -0.003 0.000 2.423 27 L HA 0.159 4.499 4.340 -0.000 0.000 0.249 27 L C 1.243 178.111 176.870 -0.003 0.000 1.276 27 L CA 0.504 55.342 54.840 -0.003 0.000 1.199 27 L CB 0.038 42.096 42.059 -0.002 0.000 1.407 27 L HN 0.787 nan 8.230 nan 0.000 0.410 28 T N 1.184 115.736 114.554 -0.004 0.000 2.576 28 T HA 0.075 4.425 4.350 -0.000 0.000 0.251 28 T C 1.062 175.760 174.700 -0.003 0.000 1.050 28 T CA -0.015 62.083 62.100 -0.004 0.000 1.286 28 T CB -0.459 68.406 68.868 -0.005 0.000 1.028 28 T HN 0.667 nan 8.240 nan 0.000 0.509 29 G N 4.634 113.433 108.800 -0.002 0.000 2.484 29 G HA2 0.230 4.190 3.960 -0.000 0.000 0.235 29 G HA3 0.230 4.190 3.960 -0.000 0.000 0.235 29 G C 0.265 175.163 174.900 -0.002 0.000 1.282 29 G CA -0.633 44.466 45.100 -0.002 0.000 0.857 29 G HN 0.847 nan 8.290 nan 0.000 0.571 30 S N 0.369 116.068 115.700 -0.001 0.000 2.673 30 S HA 0.211 4.681 4.470 -0.000 0.000 0.308 30 S C 1.254 175.853 174.600 -0.001 0.000 1.246 30 S CA 0.305 58.504 58.200 -0.001 0.000 1.077 30 S CB 0.527 63.727 63.200 -0.000 0.000 0.814 30 S HN 1.007 nan 8.310 nan 0.000 0.503 31 A N 4.043 126.862 122.820 -0.002 0.000 2.507 31 A HA 0.623 4.943 4.320 -0.000 0.000 0.270 31 A C 0.933 178.517 177.584 -0.000 0.000 1.318 31 A CA 0.258 52.295 52.037 -0.001 0.000 0.924 31 A CB -0.763 18.235 19.000 -0.003 0.000 1.061 31 A HN 1.891 nan 8.150 nan 0.000 0.516 32 A N -1.531 121.290 122.820 0.001 0.000 2.546 32 A HA 0.278 4.598 4.320 -0.000 0.000 0.295 32 A C 0.348 177.934 177.584 0.002 0.000 1.455 32 A CA 0.940 52.979 52.037 0.003 0.000 0.730 32 A CB -1.813 17.189 19.000 0.004 0.000 1.111 32 A HN 2.345 nan 8.150 nan 0.000 0.411 33 A N -0.272 122.548 122.820 0.001 0.000 2.594 33 A HA 0.865 5.185 4.320 -0.000 0.000 0.295 33 A C -0.511 177.072 177.584 -0.002 0.000 1.071 33 A CA -0.017 52.019 52.037 -0.002 0.000 0.685 33 A CB 1.162 20.158 19.000 -0.007 0.000 1.285 33 A HN 1.181 nan 8.150 nan 0.000 0.405 34 K N -0.060 120.338 120.400 -0.004 0.000 2.313 34 K HA 0.734 5.054 4.320 -0.000 0.000 0.235 34 K C 0.140 176.724 176.600 -0.026 0.000 1.035 34 K CA -0.291 55.995 56.287 -0.002 0.000 0.868 34 K CB 1.870 34.381 32.500 0.018 0.000 1.232 34 K HN 0.764 nan 8.250 nan 0.000 0.459 35 S N -0.786 114.897 115.700 -0.028 0.000 2.610 35 S HA 0.247 4.717 4.470 -0.000 0.000 0.273 35 S C 0.270 174.763 174.600 -0.179 0.000 1.274 35 S CA -0.283 57.871 58.200 -0.076 0.000 1.023 35 S CB 0.567 63.738 63.200 -0.048 0.000 0.962 35 S HN 0.660 nan 8.310 nan 0.000 0.523 36 T N 1.492 115.865 114.554 -0.302 0.000 3.054 36 T HA 0.360 4.710 4.350 -0.000 0.000 0.255 36 T C 0.494 174.747 174.700 -0.746 0.000 1.035 36 T CA -0.291 61.398 62.100 -0.685 0.000 0.941 36 T CB 0.074 68.644 68.868 -0.497 0.000 1.026 36 T HN 0.386 nan 8.240 nan 0.000 0.533 37 R N 1.027 121.332 120.500 -0.325 0.000 2.528 37 R HA 0.749 5.089 4.340 -0.000 0.000 0.271 37 R C 0.422 176.723 176.300 0.001 0.000 1.056 37 R CA 0.254 56.260 56.100 -0.157 0.000 1.117 37 R CB 0.954 31.207 30.300 -0.077 0.000 1.085 37 R HN 0.411 nan 8.270 nan 0.000 0.530 38 G N -0.039 108.824 108.800 0.104 0.000 2.616 38 G HA2 0.261 4.221 3.960 -0.000 0.000 0.294 38 G HA3 0.261 4.221 3.960 -0.000 0.000 0.294 38 G C -1.650 173.323 174.900 0.121 0.000 1.489 38 G CA -0.662 44.549 45.100 0.186 0.000 0.836 38 G HN 0.448 nan 8.290 nan 0.000 0.527 39 E N 0.160 120.411 120.200 0.086 0.000 2.197 39 E HA 0.495 4.845 4.350 -0.000 0.000 0.281 39 E C -0.167 176.459 176.600 0.044 0.000 0.995 39 E CA -0.595 55.837 56.400 0.054 0.000 0.808 39 E CB 1.711 31.432 29.700 0.036 0.000 1.093 39 E HN 0.261 nan 8.360 nan 0.000 0.394 40 V N 6.660 126.595 119.914 0.036 0.000 2.455 40 V HA 0.029 4.149 4.120 -0.000 0.000 0.273 40 V C 1.002 177.102 176.094 0.010 0.000 1.045 40 V CA 0.220 62.532 62.300 0.020 0.000 0.976 40 V CB 0.695 32.531 31.823 0.021 0.000 0.993 40 V HN 0.756 nan 8.190 nan 0.000 0.475 41 L N 3.856 125.079 121.223 -0.000 0.000 2.269 41 L HA 0.556 4.896 4.340 -0.000 0.000 0.200 41 L C 1.015 177.881 176.870 -0.006 0.000 1.069 41 L CA 0.970 55.808 54.840 -0.003 0.000 0.804 41 L CB -0.099 41.956 42.059 -0.007 0.000 0.987 41 L HN 0.723 nan 8.230 nan 0.000 0.468 42 A N -0.627 122.185 122.820 -0.012 0.000 2.566 42 A HA 0.767 5.087 4.320 -0.000 0.000 0.292 42 A C -1.345 176.232 177.584 -0.012 0.000 1.112 42 A CA -0.437 51.594 52.037 -0.011 0.000 0.707 42 A CB 1.845 20.836 19.000 -0.015 0.000 1.302 42 A HN -0.182 nan 8.150 nan 0.000 0.409 43 V N 0.327 120.237 119.914 -0.006 0.000 2.656 43 V HA 0.699 4.819 4.120 -0.000 0.000 0.307 43 V C 0.767 176.862 176.094 0.001 0.000 1.051 43 V CA -0.177 62.123 62.300 -0.001 0.000 0.893 43 V CB 1.861 33.687 31.823 0.005 0.000 0.999 43 V HN 1.342 nan 8.190 nan 0.000 0.426 44 G N 1.605 110.409 108.800 0.007 0.000 2.448 44 G HA2 0.259 4.219 3.960 -0.000 0.000 0.285 44 G HA3 0.259 4.219 3.960 -0.000 0.000 0.285 44 G C 0.712 175.636 174.900 0.040 0.000 1.176 44 G CA -0.449 44.662 45.100 0.019 0.000 0.852 44 G HN 0.684 nan 8.290 nan 0.000 0.530 45 N N 0.525 119.258 118.700 0.056 0.000 2.096 45 N HA -0.099 4.641 4.740 -0.000 0.000 0.195 45 N C 1.206 176.745 175.510 0.048 0.000 1.017 45 N CA 1.882 54.963 53.050 0.051 0.000 0.870 45 N CB -0.193 38.331 38.487 0.063 0.000 1.024 45 N HN 1.098 nan 8.380 nan 0.000 0.434 46 G N -0.674 108.170 108.800 0.073 0.000 2.317 46 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.445 46 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.445 46 G C -1.035 173.890 174.900 0.041 0.000 1.486 46 G CA -0.867 44.264 45.100 0.051 0.000 0.991 46 G HN 0.188 nan 8.290 nan 0.000 0.660 47 R N 0.065 120.580 120.500 0.025 0.000 2.500 47 R HA 0.041 4.381 4.340 -0.000 0.000 0.281 47 R C 1.054 177.304 176.300 -0.084 0.000 0.953 47 R CA 0.419 56.509 56.100 -0.016 0.000 1.108 47 R CB -0.030 30.270 30.300 0.000 0.000 0.901 47 R HN 0.462 nan 8.270 nan 0.000 0.410 48 I N 4.269 124.734 120.570 -0.175 0.000 3.462 48 I HA -0.054 4.116 4.170 -0.000 0.000 0.290 48 I C 1.048 177.102 176.117 -0.105 0.000 1.236 48 I CA -0.110 61.082 61.300 -0.180 0.000 1.418 48 I CB 0.024 37.834 38.000 -0.316 0.000 1.102 48 I HN 0.552 nan 8.210 nan 0.000 0.441 49 L N 2.364 123.539 121.223 -0.080 0.000 2.685 49 L HA -0.222 4.118 4.340 -0.000 0.000 0.305 49 L C 1.113 177.962 176.870 -0.035 0.000 1.258 49 L CA 1.119 55.931 54.840 -0.046 0.000 0.876 49 L CB -0.048 41.996 42.059 -0.024 0.000 1.124 49 L HN 0.423 nan 8.230 nan 0.000 0.507 50 E N 2.306 122.489 120.200 -0.027 0.000 2.553 50 E HA -0.342 4.008 4.350 -0.000 0.000 0.264 50 E C 0.761 177.347 176.600 -0.023 0.000 1.068 50 E CA 0.578 56.965 56.400 -0.020 0.000 0.774 50 E CB -0.551 29.139 29.700 -0.015 0.000 1.349 50 E HN 0.944 nan 8.360 nan 0.000 0.404 51 N N -1.151 117.531 118.700 -0.029 0.000 2.635 51 N HA -0.282 4.458 4.740 -0.000 0.000 0.174 51 N C 0.424 175.917 175.510 -0.028 0.000 0.435 51 N CA 2.954 55.987 53.050 -0.028 0.000 1.657 51 N CB -1.640 36.836 38.487 -0.019 0.000 1.371 51 N HN 0.633 nan 8.380 nan 0.000 0.396 52 G N 1.216 110.003 108.800 -0.020 0.000 2.349 52 G HA2 0.231 4.191 3.960 -0.000 0.000 0.279 52 G HA3 0.231 4.191 3.960 -0.000 0.000 0.279 52 G C -0.103 174.785 174.900 -0.019 0.000 0.739 52 G CA 1.494 46.584 45.100 -0.017 0.000 1.132 52 G HN 0.933 nan 8.290 nan 0.000 0.306 53 E N -0.448 119.740 120.200 -0.020 0.000 9.220 53 E HA -0.167 4.183 4.350 -0.000 0.000 0.468 53 E C -0.479 176.104 176.600 -0.030 0.000 1.430 53 E CA 0.910 57.298 56.400 -0.020 0.000 2.492 53 E CB -0.732 28.960 29.700 -0.014 0.000 1.039 53 E HN 0.828 nan 8.360 nan 0.000 0.325 54 V N 1.143 121.041 119.914 -0.026 0.000 2.555 54 V HA 0.270 4.390 4.120 -0.000 0.000 0.283 54 V C -0.405 175.679 176.094 -0.018 0.000 1.020 54 V CA -0.745 61.535 62.300 -0.034 0.000 0.883 54 V CB 1.342 33.142 31.823 -0.039 0.000 1.030 54 V HN 0.573 nan 8.190 nan 0.000 0.448 55 K N 5.448 125.839 120.400 -0.015 0.000 2.298 55 K HA 0.501 4.821 4.320 -0.000 0.000 0.280 55 K C -2.578 174.024 176.600 0.002 0.000 1.032 55 K CA -1.246 55.038 56.287 -0.005 0.000 0.958 55 K CB 1.484 33.982 32.500 -0.004 0.000 0.978 55 K HN 0.315 nan 8.250 nan 0.000 0.472 56 P HA 0.085 nan 4.420 nan 0.000 0.274 56 P C -0.211 177.097 177.300 0.014 0.000 1.264 56 P CA -0.354 62.753 63.100 0.011 0.000 0.795 56 P CB 0.552 32.258 31.700 0.010 0.000 1.064 57 L N 0.255 121.488 121.223 0.016 0.000 2.375 57 L HA 0.261 4.601 4.340 -0.000 0.000 0.268 57 L C 0.876 177.755 176.870 0.015 0.000 1.058 57 L CA -0.230 54.620 54.840 0.017 0.000 0.803 57 L CB 0.419 42.489 42.059 0.019 0.000 1.212 57 L HN 0.204 nan 8.230 nan 0.000 0.451 58 D N -0.048 120.361 120.400 0.016 0.000 2.340 58 D HA 0.067 4.707 4.640 -0.000 0.000 0.217 58 D C -0.160 176.150 176.300 0.017 0.000 1.081 58 D CA 0.263 54.272 54.000 0.015 0.000 0.842 58 D CB 0.429 41.238 40.800 0.015 0.000 0.934 58 D HN 0.211 nan 8.370 nan 0.000 0.511 59 V N -1.004 118.921 119.914 0.018 0.000 2.459 59 V HA 0.505 4.625 4.120 -0.000 0.000 0.295 59 V C -0.159 175.944 176.094 0.016 0.000 1.029 59 V CA -1.105 61.207 62.300 0.019 0.000 0.874 59 V CB 1.765 33.603 31.823 0.025 0.000 0.985 59 V HN -0.047 nan 8.190 nan 0.000 0.438 60 K N 3.214 123.623 120.400 0.015 0.000 2.106 60 K HA 0.694 5.014 4.320 -0.000 0.000 0.246 60 K C -0.631 175.976 176.600 0.012 0.000 0.987 60 K CA -0.812 55.482 56.287 0.012 0.000 0.904 60 K CB 1.892 34.398 32.500 0.011 0.000 1.071 60 K HN 0.492 nan 8.250 nan 0.000 0.453 61 V N 1.613 121.532 119.914 0.009 0.000 2.420 61 V HA 0.169 4.289 4.120 -0.000 0.000 0.274 61 V C 1.236 177.336 176.094 0.009 0.000 1.003 61 V CA 1.378 63.683 62.300 0.007 0.000 1.092 61 V CB -0.579 31.246 31.823 0.005 0.000 1.002 61 V HN 1.142 nan 8.190 nan 0.000 0.473 62 G N 3.412 112.219 108.800 0.011 0.000 2.168 62 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.197 62 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.197 62 G C -0.107 174.803 174.900 0.017 0.000 0.997 62 G CA -0.228 44.880 45.100 0.013 0.000 0.658 62 G HN 0.614 nan 8.290 nan 0.000 0.513 63 D N 0.266 120.678 120.400 0.020 0.000 2.357 63 D HA 0.446 5.086 4.640 -0.000 0.000 0.242 63 D C 0.962 177.280 176.300 0.031 0.000 1.153 63 D CA 0.331 54.345 54.000 0.023 0.000 0.918 63 D CB 0.950 41.766 40.800 0.025 0.000 1.181 63 D HN 0.338 nan 8.370 nan 0.000 0.435 64 I N 0.883 121.470 120.570 0.029 0.000 2.336 64 I HA 0.251 4.421 4.170 -0.000 0.000 0.292 64 I C 0.013 176.154 176.117 0.040 0.000 0.991 64 I CA -0.785 60.535 61.300 0.034 0.000 1.227 64 I CB 1.390 39.403 38.000 0.021 0.000 1.366 64 I HN 0.000 nan 8.210 nan 0.000 0.466 65 V N 4.112 124.064 119.914 0.063 0.000 2.789 65 V HA 0.599 4.719 4.120 -0.000 0.000 0.311 65 V C -0.475 175.652 176.094 0.056 0.000 1.073 65 V CA -0.821 61.526 62.300 0.078 0.000 0.921 65 V CB 1.982 33.882 31.823 0.127 0.000 1.009 65 V HN 0.535 nan 8.190 nan 0.000 0.426 66 I N 5.234 125.811 120.570 0.011 0.000 2.304 66 I HA 0.516 4.686 4.170 -0.000 0.000 0.291 66 I C -0.131 175.978 176.117 -0.014 0.000 1.018 66 I CA -0.145 61.103 61.300 -0.087 0.000 1.260 66 I CB 0.761 38.717 38.000 -0.074 0.000 1.390 66 I HN 0.796 nan 8.210 nan 0.000 0.475 67 F N 4.736 124.688 119.950 0.005 0.000 2.572 67 F HA 0.483 5.010 4.527 0.000 0.000 0.342 67 F C -0.016 175.789 175.800 0.008 0.000 1.064 67 F CA -1.307 56.697 58.000 0.006 0.000 1.008 67 F CB 0.649 39.652 39.000 0.005 0.000 1.303 67 F HN 0.336 nan 8.300 nan 0.000 0.492 68 N N 1.493 120.393 118.700 0.332 0.000 2.462 68 N HA 0.027 4.767 4.740 -0.000 0.000 0.242 68 N C -1.368 174.372 175.510 0.385 0.000 1.010 68 N CA -0.333 52.853 53.050 0.227 0.000 0.939 68 N CB 0.341 38.909 38.487 0.136 0.000 1.127 68 N HN 0.691 nan 8.380 nan 0.000 0.509 69 D N 3.204 123.830 120.400 0.378 0.000 2.342 69 D HA 0.318 4.958 4.640 -0.000 0.000 0.260 69 D C 0.018 176.425 176.300 0.178 0.000 1.278 69 D CA 0.440 54.660 54.000 0.367 0.000 0.910 69 D CB 0.634 41.644 40.800 0.349 0.000 1.079 69 D HN 0.764 nan 8.370 nan 0.000 0.496 70 G N 2.488 111.371 108.800 0.138 0.000 2.753 70 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.303 70 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.303 70 G C 0.038 175.000 174.900 0.103 0.000 1.242 70 G CA -0.513 44.659 45.100 0.120 0.000 0.810 70 G HN 0.385 nan 8.290 nan 0.000 0.515 71 Y N 1.055 121.369 120.300 0.023 0.000 2.274 71 Y HA 0.009 4.559 4.550 -0.000 0.000 0.290 71 Y C 2.642 178.543 175.900 0.001 0.000 1.145 71 Y CA 2.622 60.729 58.100 0.011 0.000 1.203 71 Y CB -0.127 38.339 38.460 0.010 0.000 0.984 71 Y HN 0.469 nan 8.280 nan 0.000 0.533 72 G N -0.381 108.499 108.800 0.134 0.000 2.501 72 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.220 72 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.220 72 G C 0.266 175.131 174.900 -0.058 0.000 1.114 72 G CA 0.844 45.980 45.100 0.059 0.000 0.757 72 G HN 0.150 nan 8.290 nan 0.000 0.559 73 V N 0.898 120.751 119.914 -0.102 0.000 2.539 73 V HA 0.462 4.582 4.120 -0.000 0.000 0.292 73 V C -0.271 175.721 176.094 -0.169 0.000 1.045 73 V CA -0.828 61.384 62.300 -0.148 0.000 0.945 73 V CB 1.667 33.392 31.823 -0.163 0.000 0.993 73 V HN 0.108 nan 8.190 nan 0.000 0.464 74 K N 1.852 122.158 120.400 -0.155 0.000 2.385 74 K HA 0.602 4.922 4.320 -0.000 0.000 0.248 74 K C -0.768 175.764 176.600 -0.113 0.000 0.955 74 K CA -0.624 55.579 56.287 -0.139 0.000 0.816 74 K CB 2.330 34.753 32.500 -0.128 0.000 1.250 74 K HN 0.529 nan 8.250 nan 0.000 0.434 75 S N 1.286 116.932 115.700 -0.091 0.000 2.442 75 S HA 0.324 4.794 4.470 -0.000 0.000 0.297 75 S C -0.767 173.799 174.600 -0.056 0.000 1.131 75 S CA -0.405 57.756 58.200 -0.067 0.000 1.092 75 S CB 0.462 63.632 63.200 -0.051 0.000 0.998 75 S HN 0.394 nan 8.310 nan 0.000 0.478 76 E N 2.292 122.463 120.200 -0.050 0.000 2.450 76 E HA 0.483 4.833 4.350 -0.000 0.000 0.272 76 E C -1.307 175.274 176.600 -0.031 0.000 0.967 76 E CA -0.810 55.565 56.400 -0.041 0.000 0.818 76 E CB 1.782 31.455 29.700 -0.046 0.000 1.401 76 E HN 0.391 nan 8.360 nan 0.000 0.450 77 K N 0.898 121.282 120.400 -0.027 0.000 2.545 77 K HA 0.498 4.818 4.320 -0.000 0.000 0.252 77 K C -1.359 175.230 176.600 -0.019 0.000 0.948 77 K CA -0.258 56.017 56.287 -0.020 0.000 0.827 77 K CB 0.892 33.382 32.500 -0.017 0.000 1.128 77 K HN 0.246 nan 8.250 nan 0.000 0.429 78 I N 3.990 124.550 120.570 -0.017 0.000 2.411 78 I HA 0.214 4.384 4.170 -0.000 0.000 0.284 78 I C -0.345 175.766 176.117 -0.011 0.000 1.012 78 I CA -0.055 61.236 61.300 -0.015 0.000 1.119 78 I CB 1.746 39.736 38.000 -0.017 0.000 1.261 78 I HN 0.761 nan 8.210 nan 0.000 0.448 79 D N 4.199 124.593 120.400 -0.010 0.000 3.077 79 D HA -0.290 4.350 4.640 -0.000 0.000 0.217 79 D C 0.109 176.405 176.300 -0.007 0.000 1.162 79 D CA 0.932 54.927 54.000 -0.008 0.000 0.943 79 D CB -0.818 39.978 40.800 -0.007 0.000 1.122 79 D HN 0.884 nan 8.370 nan 0.000 0.413 80 N N 0.162 118.857 118.700 -0.008 0.000 2.929 80 N HA -0.166 4.574 4.740 -0.000 0.000 0.249 80 N C -1.037 174.469 175.510 -0.006 0.000 1.095 80 N CA 0.982 54.028 53.050 -0.007 0.000 0.670 80 N CB -0.531 37.953 38.487 -0.006 0.000 0.968 80 N HN 0.414 nan 8.380 nan 0.000 0.564 81 E N 0.293 120.488 120.200 -0.007 0.000 2.308 81 E HA 0.287 4.637 4.350 -0.000 0.000 0.275 81 E C -1.020 175.575 176.600 -0.007 0.000 0.890 81 E CA -0.601 55.796 56.400 -0.005 0.000 0.754 81 E CB 1.031 30.729 29.700 -0.004 0.000 1.207 81 E HN 0.045 nan 8.360 nan 0.000 0.426 82 E N 1.979 122.177 120.200 -0.004 0.000 2.029 82 E HA 0.167 4.517 4.350 -0.000 0.000 0.276 82 E C -0.595 176.001 176.600 -0.007 0.000 1.163 82 E CA -0.100 56.297 56.400 -0.005 0.000 0.909 82 E CB 0.300 30.001 29.700 0.002 0.000 1.046 82 E HN 0.334 nan 8.360 nan 0.000 0.406 83 V N 0.855 120.757 119.914 -0.020 0.000 2.769 83 V HA 0.630 4.750 4.120 -0.000 0.000 0.312 83 V C -0.496 175.564 176.094 -0.057 0.000 1.061 83 V CA -1.162 61.119 62.300 -0.032 0.000 0.931 83 V CB 1.670 33.473 31.823 -0.032 0.000 1.010 83 V HN 0.217 nan 8.190 nan 0.000 0.433 84 L N 3.957 125.127 121.223 -0.088 0.000 2.333 84 L HA 0.686 5.026 4.340 -0.000 0.000 0.269 84 L C -0.364 176.411 176.870 -0.158 0.000 1.010 84 L CA -0.656 54.099 54.840 -0.143 0.000 0.818 84 L CB 1.599 43.522 42.059 -0.226 0.000 1.306 84 L HN 0.599 nan 8.230 nan 0.000 0.430 85 I N 4.027 124.502 120.570 -0.159 0.000 2.537 85 I HA 0.397 4.567 4.170 -0.000 0.000 0.276 85 I C -0.345 175.684 176.117 -0.146 0.000 1.063 85 I CA -0.198 61.022 61.300 -0.133 0.000 1.144 85 I CB 0.811 38.751 38.000 -0.099 0.000 1.252 85 I HN 0.593 nan 8.210 nan 0.000 0.480 86 M N 3.428 122.929 119.600 -0.166 0.000 2.761 86 M HA 0.675 5.155 4.480 -0.000 0.000 0.305 86 M C -0.241 176.012 176.300 -0.080 0.000 1.235 86 M CA -0.480 54.741 55.300 -0.131 0.000 0.850 86 M CB 1.725 34.218 32.600 -0.180 0.000 1.744 86 M HN 0.367 nan 8.290 nan 0.000 0.480 87 S N -0.526 115.150 115.700 -0.040 0.000 2.652 87 S HA 0.235 4.705 4.470 -0.000 0.000 0.270 87 S C 0.738 175.337 174.600 -0.001 0.000 1.243 87 S CA -0.135 58.058 58.200 -0.011 0.000 0.999 87 S CB 1.382 64.589 63.200 0.013 0.000 0.973 87 S HN 0.858 nan 8.310 nan 0.000 0.544 88 E N 0.947 121.154 120.200 0.012 0.000 2.209 88 E HA -0.152 4.198 4.350 -0.000 0.000 0.196 88 E C 1.656 178.275 176.600 0.031 0.000 0.993 88 E CA 1.310 57.724 56.400 0.022 0.000 0.819 88 E CB -0.360 29.354 29.700 0.024 0.000 0.745 88 E HN 0.761 nan 8.360 nan 0.000 0.477 89 S N 0.971 116.689 115.700 0.030 0.000 2.420 89 S HA -0.166 4.304 4.470 -0.000 0.000 0.237 89 S C 1.181 175.808 174.600 0.046 0.000 1.023 89 S CA 1.330 59.551 58.200 0.035 0.000 0.991 89 S CB -0.101 63.119 63.200 0.034 0.000 0.792 89 S HN 0.354 nan 8.310 nan 0.000 0.488 90 D N 0.363 120.792 120.400 0.048 0.000 2.366 90 D HA 0.191 4.831 4.640 -0.000 0.000 0.205 90 D C 0.410 176.780 176.300 0.117 0.000 1.022 90 D CA 0.182 54.227 54.000 0.075 0.000 0.868 90 D CB 0.213 41.043 40.800 0.050 0.000 0.953 90 D HN 0.367 nan 8.370 nan 0.000 0.514 91 I N 1.951 122.577 120.570 0.094 0.000 2.416 91 I HA 0.055 4.225 4.170 -0.000 0.000 0.288 91 I C 1.432 177.601 176.117 0.087 0.000 1.051 91 I CA -0.113 61.258 61.300 0.118 0.000 1.375 91 I CB 1.482 39.535 38.000 0.089 0.000 1.407 91 I HN -0.214 nan 8.210 nan 0.000 0.516 92 L N 5.728 127.004 121.223 0.088 0.000 2.362 92 L HA 0.408 4.748 4.340 -0.000 0.000 0.204 92 L C 0.841 177.733 176.870 0.037 0.000 1.060 92 L CA 0.363 55.235 54.840 0.053 0.000 0.827 92 L CB -0.001 42.083 42.059 0.041 0.000 1.027 92 L HN 0.755 nan 8.230 nan 0.000 0.474 93 A N -0.344 122.498 122.820 0.036 0.000 2.581 93 A HA 0.733 5.053 4.320 -0.000 0.000 0.290 93 A C -1.586 176.014 177.584 0.028 0.000 1.119 93 A CA -0.431 51.621 52.037 0.024 0.000 0.670 93 A CB 1.328 20.334 19.000 0.010 0.000 1.280 93 A HN -0.001 nan 8.150 nan 0.000 0.425 94 I N 0.929 121.511 120.570 0.020 0.000 2.418 94 I HA 0.366 4.536 4.170 -0.000 0.000 0.287 94 I C -0.727 175.396 176.117 0.011 0.000 1.008 94 I CA -0.964 60.348 61.300 0.020 0.000 1.104 94 I CB 2.008 40.021 38.000 0.021 0.000 1.264 94 I HN 0.328 nan 8.210 nan 0.000 0.438 95 V N 6.741 126.660 119.914 0.009 0.000 2.439 95 V HA 0.193 4.313 4.120 -0.000 0.000 0.271 95 V C 0.306 176.403 176.094 0.006 0.000 1.040 95 V CA 0.078 62.380 62.300 0.003 0.000 1.002 95 V CB 0.267 32.088 31.823 -0.002 0.000 1.000 95 V HN 0.802 nan 8.190 nan 0.000 0.477 96 E N 3.377 123.579 120.200 0.004 0.000 2.989 96 E HA 0.824 5.174 4.350 -0.000 0.000 0.182 96 E C 0.423 177.025 176.600 0.003 0.000 0.730 96 E CA -0.478 55.924 56.400 0.005 0.000 1.204 96 E CB 0.595 30.299 29.700 0.005 0.000 1.863 96 E HN 0.874 nan 8.360 nan 0.000 0.366 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