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 1msm_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.309 177.300 0.015 0.000 1.155 1 P CA 0.000 63.118 63.100 0.030 0.000 0.800 1 P CB 0.000 31.719 31.700 0.032 0.000 0.726 2 Q N 1.065 120.878 119.800 0.023 0.000 2.333 2 Q HA 0.598 4.935 4.340 -0.005 0.000 0.268 2 Q C -1.193 174.824 176.000 0.029 0.000 1.007 2 Q CA -0.671 55.146 55.803 0.024 0.000 0.810 2 Q CB 0.865 29.623 28.738 0.033 0.000 1.264 2 Q HN 0.294 nan 8.270 nan 0.000 0.452 3 I N 4.074 124.655 120.570 0.018 0.000 2.354 3 I HA 0.250 4.417 4.170 -0.005 0.000 0.292 3 I C 0.786 176.914 176.117 0.017 0.000 0.989 3 I CA -0.330 60.982 61.300 0.021 0.000 1.188 3 I CB 1.116 39.117 38.000 0.002 0.000 1.342 3 I HN 0.747 nan 8.210 nan 0.000 0.457 4 T N 3.908 118.491 114.554 0.049 0.000 2.824 4 T HA 0.596 4.943 4.350 -0.005 0.000 0.277 4 T C 0.606 175.266 174.700 -0.066 0.000 0.975 4 T CA -0.594 61.522 62.100 0.027 0.000 0.966 4 T CB 1.431 70.440 68.868 0.234 0.000 1.054 4 T HN 0.450 nan 8.240 nan 0.000 0.533 5 L N -0.295 120.756 121.223 -0.286 0.000 3.066 5 L HA 0.341 4.678 4.340 -0.005 0.000 0.265 5 L C 0.867 177.547 176.870 -0.317 0.000 1.232 5 L CA -0.574 54.097 54.840 -0.281 0.000 1.031 5 L CB -0.188 41.691 42.059 -0.301 0.000 1.379 5 L HN 0.756 nan 8.230 nan 0.000 0.563 6 W N 1.554 122.846 121.300 -0.013 0.000 2.425 6 W HA -0.039 4.618 4.660 -0.004 0.000 0.277 6 W C 1.250 177.762 176.519 -0.013 0.000 1.231 6 W CA 0.221 57.559 57.345 -0.013 0.000 1.248 6 W CB 0.104 29.558 29.460 -0.009 0.000 1.117 6 W HN 0.096 nan 8.180 nan 0.000 0.568 7 K N -0.078 120.414 120.400 0.154 0.000 2.395 7 K HA 0.546 4.863 4.320 -0.005 0.000 0.245 7 K C -0.234 176.384 176.600 0.031 0.000 1.017 7 K CA -1.077 55.262 56.287 0.087 0.000 0.852 7 K CB 1.093 33.646 32.500 0.089 0.000 1.311 7 K HN -0.261 nan 8.250 nan 0.000 0.452 8 R N 1.422 121.931 120.500 0.016 0.000 2.522 8 R HA 0.064 4.401 4.340 -0.005 0.000 0.284 8 R C -1.888 174.411 176.300 -0.002 0.000 1.032 8 R CA -1.196 54.901 56.100 -0.004 0.000 1.049 8 R CB -0.026 30.271 30.300 -0.005 0.000 0.956 8 R HN 0.475 nan 8.270 nan 0.000 0.422 9 P HA 0.045 nan 4.420 nan 0.000 0.237 9 P C -0.640 176.654 177.300 -0.010 0.000 1.788 9 P CA 0.250 63.342 63.100 -0.012 0.000 1.061 9 P CB 0.050 31.734 31.700 -0.026 0.000 1.967 10 L N 2.718 123.940 121.223 -0.002 0.000 2.326 10 L HA 0.441 4.778 4.340 -0.005 0.000 0.278 10 L C 0.943 177.814 176.870 0.000 0.000 1.092 10 L CA -0.714 54.125 54.840 -0.003 0.000 0.810 10 L CB 1.390 43.450 42.059 0.000 0.000 1.153 10 L HN 0.101 nan 8.230 nan 0.000 0.439 11 V N -0.673 119.240 119.914 -0.002 0.000 3.141 11 V HA 0.623 4.740 4.120 -0.005 0.000 0.312 11 V C -0.199 175.897 176.094 0.003 0.000 1.157 11 V CA -0.689 61.612 62.300 0.002 0.000 1.041 11 V CB 1.937 33.760 31.823 -0.001 0.000 1.071 11 V HN 0.627 nan 8.190 nan 0.000 0.441 12 T N 3.576 118.135 114.554 0.009 0.000 2.767 12 T HA 0.726 5.073 4.350 -0.005 0.000 0.288 12 T C -0.059 174.648 174.700 0.011 0.000 0.963 12 T CA -0.017 62.087 62.100 0.008 0.000 1.019 12 T CB 0.641 69.515 68.868 0.010 0.000 0.923 12 T HN 0.914 nan 8.240 nan 0.000 0.468 13 I N -0.197 120.376 120.570 0.005 0.000 3.067 13 I HA 0.811 4.978 4.170 -0.005 0.000 0.312 13 I C -0.682 175.437 176.117 0.003 0.000 1.073 13 I CA -1.347 59.958 61.300 0.007 0.000 1.016 13 I CB 2.214 40.215 38.000 0.001 0.000 1.227 13 I HN 0.368 nan 8.210 nan 0.000 0.456 14 K N 3.714 124.116 120.400 0.004 0.000 2.507 14 K HA 0.616 4.933 4.320 -0.005 0.000 0.252 14 K C -1.911 174.685 176.600 -0.007 0.000 0.943 14 K CA -0.662 55.623 56.287 -0.002 0.000 0.808 14 K CB 1.896 34.397 32.500 0.001 0.000 1.142 14 K HN 0.700 nan 8.250 nan 0.000 0.426 15 I N 3.368 123.929 120.570 -0.016 0.000 2.644 15 I HA 0.380 4.547 4.170 -0.005 0.000 0.291 15 I C 0.286 176.384 176.117 -0.033 0.000 1.180 15 I CA 0.343 61.628 61.300 -0.025 0.000 1.040 15 I CB 1.386 39.366 38.000 -0.033 0.000 1.255 15 I HN 0.905 nan 8.210 nan 0.000 0.422 16 G N 5.235 114.015 108.800 -0.034 0.000 2.198 16 G HA2 -0.116 3.841 3.960 -0.005 0.000 0.260 16 G HA3 -0.116 3.841 3.960 -0.005 0.000 0.260 16 G C 1.099 175.984 174.900 -0.025 0.000 1.025 16 G CA 0.710 45.788 45.100 -0.036 0.000 0.769 16 G HN 2.159 nan 8.290 nan 0.000 0.507 17 G N -2.279 106.510 108.800 -0.018 0.000 2.168 17 G HA2 -0.186 3.771 3.960 -0.005 0.000 0.263 17 G HA3 -0.186 3.771 3.960 -0.005 0.000 0.263 17 G C 0.136 175.028 174.900 -0.013 0.000 0.977 17 G CA 1.224 46.316 45.100 -0.013 0.000 0.659 17 G HN 1.228 nan 8.290 nan 0.000 0.533 18 Q N -0.748 119.042 119.800 -0.016 0.000 2.365 18 Q HA 0.680 5.017 4.340 -0.005 0.000 0.269 18 Q C -0.251 175.741 176.000 -0.013 0.000 1.061 18 Q CA -0.959 54.835 55.803 -0.015 0.000 0.816 18 Q CB 1.966 30.692 28.738 -0.020 0.000 1.325 18 Q HN 0.157 nan 8.270 nan 0.000 0.446 19 L N 1.943 123.160 121.223 -0.010 0.000 2.349 19 L HA 0.367 4.704 4.340 -0.005 0.000 0.275 19 L C 0.070 176.935 176.870 -0.010 0.000 1.115 19 L CA 0.693 55.529 54.840 -0.007 0.000 0.820 19 L CB 0.370 42.427 42.059 -0.004 0.000 1.135 19 L HN 0.448 nan 8.230 nan 0.000 0.445 20 K N 1.585 121.980 120.400 -0.009 0.000 2.551 20 K HA 0.367 4.683 4.320 -0.005 0.000 0.269 20 K C -1.242 175.353 176.600 -0.008 0.000 0.949 20 K CA -0.873 55.408 56.287 -0.011 0.000 0.849 20 K CB 2.389 34.879 32.500 -0.017 0.000 1.411 20 K HN 0.527 nan 8.250 nan 0.000 0.432 21 E N 1.236 121.431 120.200 -0.008 0.000 2.301 21 E HA 0.588 4.935 4.350 -0.005 0.000 0.275 21 E C -1.402 175.192 176.600 -0.009 0.000 1.030 21 E CA -0.507 55.889 56.400 -0.007 0.000 0.852 21 E CB 1.213 30.910 29.700 -0.006 0.000 1.060 21 E HN 0.611 nan 8.360 nan 0.000 0.401 22 A N 3.779 126.594 122.820 -0.009 0.000 2.594 22 A HA 0.537 4.854 4.320 -0.005 0.000 0.291 22 A C -1.853 175.723 177.584 -0.012 0.000 1.105 22 A CA -0.798 51.232 52.037 -0.012 0.000 0.694 22 A CB 1.406 20.398 19.000 -0.012 0.000 1.291 22 A HN 0.557 nan 8.150 nan 0.000 0.410 23 L N 1.115 122.329 121.223 -0.016 0.000 2.296 23 L HA 0.570 4.906 4.340 -0.005 0.000 0.286 23 L C -0.838 176.019 176.870 -0.022 0.000 1.023 23 L CA -0.339 54.490 54.840 -0.018 0.000 0.812 23 L CB 1.009 43.056 42.059 -0.021 0.000 1.223 23 L HN 0.594 nan 8.230 nan 0.000 0.421 24 L N 5.017 126.226 121.223 -0.024 0.000 2.407 24 L HA 0.247 4.583 4.340 -0.005 0.000 0.282 24 L C -0.397 176.455 176.870 -0.030 0.000 1.110 24 L CA 0.021 54.844 54.840 -0.028 0.000 0.863 24 L CB 0.130 42.169 42.059 -0.032 0.000 1.207 24 L HN 0.583 nan 8.230 nan 0.000 0.454 25 D N 2.213 122.596 120.400 -0.028 0.000 2.461 25 D HA 0.101 4.738 4.640 -0.005 0.000 0.240 25 D C 1.226 177.509 176.300 -0.029 0.000 1.094 25 D CA -0.321 53.660 54.000 -0.031 0.000 0.868 25 D CB 1.489 42.271 40.800 -0.030 0.000 1.062 25 D HN 0.567 nan 8.370 nan 0.000 0.530 26 T N -0.319 114.216 114.554 -0.031 0.000 3.072 26 T HA 0.034 4.381 4.350 -0.005 0.000 0.266 26 T C 1.647 176.331 174.700 -0.026 0.000 1.127 26 T CA 0.570 62.654 62.100 -0.026 0.000 1.107 26 T CB 0.157 69.011 68.868 -0.024 0.000 0.910 26 T HN 0.285 nan 8.240 nan 0.000 0.513 27 G N 0.580 109.361 108.800 -0.033 0.000 2.985 27 G HA2 0.507 4.463 3.960 -0.005 0.000 0.209 27 G HA3 0.507 4.463 3.960 -0.005 0.000 0.209 27 G C 0.447 175.326 174.900 -0.035 0.000 1.165 27 G CA 0.035 45.114 45.100 -0.035 0.000 0.776 27 G HN 0.802 nan 8.290 nan 0.000 0.541 28 A N 0.444 123.245 122.820 -0.031 0.000 2.276 28 A HA 0.544 4.861 4.320 -0.005 0.000 0.316 28 A C 0.610 178.182 177.584 -0.019 0.000 1.229 28 A CA -0.501 51.518 52.037 -0.030 0.000 0.851 28 A CB 0.927 19.910 19.000 -0.029 0.000 1.165 28 A HN 0.045 nan 8.150 nan 0.000 0.513 29 D N 0.889 121.279 120.400 -0.016 0.000 2.183 29 D HA -0.027 4.610 4.640 -0.005 0.000 0.203 29 D C 0.042 176.343 176.300 0.002 0.000 0.969 29 D CA 1.380 55.378 54.000 -0.004 0.000 0.842 29 D CB 0.255 41.057 40.800 0.002 0.000 0.957 29 D HN 0.649 nan 8.370 nan 0.000 0.484 30 D N -0.306 120.095 120.400 0.001 0.000 2.467 30 D HA 0.255 4.892 4.640 -0.005 0.000 0.245 30 D C -0.333 175.970 176.300 0.005 0.000 1.038 30 D CA -0.374 53.632 54.000 0.009 0.000 1.038 30 D CB 1.463 42.274 40.800 0.018 0.000 1.278 30 D HN -0.279 nan 8.370 nan 0.000 0.564 31 T N 0.662 115.224 114.554 0.012 0.000 2.749 31 T HA 0.412 4.759 4.350 -0.005 0.000 0.287 31 T C -0.181 174.525 174.700 0.010 0.000 0.970 31 T CA -0.491 61.614 62.100 0.007 0.000 0.980 31 T CB 0.848 69.722 68.868 0.011 0.000 0.924 31 T HN 0.054 nan 8.240 nan 0.000 0.456 32 V N 5.737 125.650 119.914 -0.001 0.000 2.409 32 V HA 0.557 4.673 4.120 -0.005 0.000 0.291 32 V C -0.166 175.920 176.094 -0.013 0.000 1.020 32 V CA -0.828 61.470 62.300 -0.003 0.000 0.848 32 V CB 1.396 33.213 31.823 -0.010 0.000 0.990 32 V HN 0.792 nan 8.190 nan 0.000 0.430 33 I N 2.766 123.326 120.570 -0.017 0.000 2.693 33 I HA 0.454 4.621 4.170 -0.005 0.000 0.303 33 I C 0.355 176.449 176.117 -0.038 0.000 1.025 33 I CA -0.792 60.490 61.300 -0.030 0.000 1.086 33 I CB 2.260 40.237 38.000 -0.039 0.000 1.268 33 I HN 0.612 nan 8.210 nan 0.000 0.440 34 E N 2.390 122.567 120.200 -0.038 0.000 2.404 34 E HA 0.016 4.363 4.350 -0.005 0.000 0.261 34 E C -0.371 176.197 176.600 -0.054 0.000 1.074 34 E CA -0.393 55.982 56.400 -0.041 0.000 0.917 34 E CB 0.440 30.120 29.700 -0.034 0.000 0.965 34 E HN 0.338 nan 8.360 nan 0.000 0.433 35 E N 2.552 122.719 120.200 -0.055 0.000 2.765 35 E HA -0.096 4.251 4.350 -0.005 0.000 0.256 35 E C -0.597 175.960 176.600 -0.071 0.000 0.935 35 E CA 0.989 57.349 56.400 -0.067 0.000 0.954 35 E CB -0.011 29.655 29.700 -0.056 0.000 0.908 35 E HN 0.475 nan 8.360 nan 0.000 0.500 36 M N 1.191 120.734 119.600 -0.096 0.000 3.084 36 M HA 0.379 4.856 4.480 -0.005 0.000 0.273 36 M C -1.065 175.156 176.300 -0.131 0.000 1.242 36 M CA -0.972 54.269 55.300 -0.098 0.000 0.819 36 M CB 1.498 34.039 32.600 -0.099 0.000 1.625 36 M HN 0.155 nan 8.290 nan 0.000 0.493 37 S N 1.253 116.883 115.700 -0.117 0.000 2.410 37 S HA 0.700 5.167 4.470 -0.005 0.000 0.304 37 S C -1.021 173.472 174.600 -0.179 0.000 1.095 37 S CA -0.702 57.425 58.200 -0.123 0.000 1.089 37 S CB -0.115 63.047 63.200 -0.063 0.000 0.968 37 S HN 0.543 nan 8.310 nan 0.000 0.480 38 L N 6.508 127.545 121.223 -0.312 0.000 2.334 38 L HA 0.636 4.972 4.340 -0.005 0.000 0.273 38 L C -1.768 175.015 176.870 -0.145 0.000 1.013 38 L CA -2.091 52.530 54.840 -0.366 0.000 0.816 38 L CB 1.815 43.370 42.059 -0.840 0.000 1.278 38 L HN 0.509 nan 8.230 nan 0.000 0.431 39 P HA 0.423 nan 4.420 nan 0.000 0.278 39 P C -0.047 177.377 177.300 0.205 0.000 1.266 39 P CA 0.134 63.286 63.100 0.086 0.000 0.807 39 P CB 1.370 33.100 31.700 0.051 0.000 1.094 40 G N 0.644 109.558 108.800 0.190 0.000 2.760 40 G HA2 -0.150 3.807 3.960 -0.005 0.000 0.246 40 G HA3 -0.150 3.807 3.960 -0.005 0.000 0.246 40 G C -0.693 174.352 174.900 0.241 0.000 1.359 40 G CA -0.741 44.476 45.100 0.194 0.000 0.861 40 G HN 0.750 nan 8.290 nan 0.000 0.541 41 R N -0.330 120.248 120.500 0.130 0.000 2.528 41 R HA 0.613 4.949 4.340 -0.005 0.000 0.271 41 R C 0.370 176.650 176.300 -0.033 0.000 1.056 41 R CA -0.013 56.105 56.100 0.029 0.000 1.117 41 R CB 1.024 31.281 30.300 -0.072 0.000 1.085 41 R HN 0.752 nan 8.270 nan 0.000 0.530 42 W N 0.673 121.777 121.300 -0.327 0.000 2.902 42 W HA 0.554 5.210 4.660 -0.006 0.000 0.346 42 W C -1.187 175.162 176.519 -0.282 0.000 1.139 42 W CA -1.114 55.898 57.345 -0.555 0.000 1.139 42 W CB 0.728 29.531 29.460 -1.095 0.000 1.439 42 W HN 0.534 nan 8.180 nan 0.000 0.558 43 K N 1.183 121.577 120.400 -0.011 0.000 2.443 43 K HA 0.613 4.930 4.320 -0.005 0.000 0.251 43 K C -2.783 173.915 176.600 0.162 0.000 0.972 43 K CA -1.916 54.313 56.287 -0.096 0.000 0.833 43 K CB 2.274 34.724 32.500 -0.085 0.000 1.317 43 K HN 0.056 nan 8.250 nan 0.000 0.441 44 P HA 0.084 nan 4.420 nan 0.000 0.271 44 P C -1.252 176.123 177.300 0.125 0.000 1.218 44 P CA -0.155 63.053 63.100 0.180 0.000 0.780 44 P CB 0.918 32.673 31.700 0.091 0.000 0.901 45 K N 2.637 123.116 120.400 0.132 0.000 2.561 45 K HA 0.470 4.787 4.320 -0.005 0.000 0.254 45 K C -1.225 175.439 176.600 0.106 0.000 0.942 45 K CA -0.340 56.008 56.287 0.102 0.000 0.818 45 K CB 1.209 33.766 32.500 0.095 0.000 1.306 45 K HN 0.271 nan 8.250 nan 0.000 0.435 46 M N 5.868 125.538 119.600 0.117 0.000 2.227 46 M HA 0.489 4.966 4.480 -0.005 0.000 0.335 46 M C -0.374 176.052 176.300 0.210 0.000 1.053 46 M CA -0.758 54.643 55.300 0.169 0.000 0.973 46 M CB 0.843 33.546 32.600 0.172 0.000 1.623 46 M HN 0.692 nan 8.290 nan 0.000 0.434 47 I N -0.440 120.232 120.570 0.169 0.000 2.569 47 I HA 0.908 5.075 4.170 -0.005 0.000 0.296 47 I C 0.075 176.082 176.117 -0.184 0.000 1.028 47 I CA -0.897 60.433 61.300 0.050 0.000 1.082 47 I CB 2.238 40.236 38.000 -0.003 0.000 1.264 47 I HN 0.663 nan 8.210 nan 0.000 0.429 48 G N 3.308 111.781 108.800 -0.545 0.000 2.384 48 G HA2 0.629 4.586 3.960 -0.005 0.000 0.316 48 G HA3 0.629 4.586 3.960 -0.005 0.000 0.316 48 G C -0.211 174.352 174.900 -0.561 0.000 1.160 48 G CA -0.471 43.899 45.100 -1.216 0.000 0.936 48 G HN 1.043 nan 8.290 nan 0.000 0.455 49 G N 1.106 109.664 108.800 -0.404 0.000 2.795 49 G HA2 0.409 4.366 3.960 -0.005 0.000 0.267 49 G HA3 0.409 4.366 3.960 -0.005 0.000 0.267 49 G C 0.889 175.683 174.900 -0.176 0.000 1.362 49 G CA -0.600 44.369 45.100 -0.219 0.000 1.048 49 G HN 0.509 nan 8.290 nan 0.000 0.547 50 I N 0.236 120.741 120.570 -0.109 0.000 2.361 50 I HA 0.026 4.193 4.170 -0.005 0.000 0.251 50 I C 2.348 178.430 176.117 -0.059 0.000 1.133 50 I CA 2.113 63.368 61.300 -0.075 0.000 1.413 50 I CB -0.169 37.798 38.000 -0.054 0.000 1.073 50 I HN 0.425 nan 8.210 nan 0.000 0.424 51 G N -0.839 107.927 108.800 -0.058 0.000 2.986 51 G HA2 0.519 4.476 3.960 -0.005 0.000 0.213 51 G HA3 0.519 4.476 3.960 -0.005 0.000 0.213 51 G C 0.670 175.560 174.900 -0.017 0.000 1.156 51 G CA 0.418 45.500 45.100 -0.030 0.000 0.763 51 G HN 0.820 nan 8.290 nan 0.000 0.547 52 G N -0.999 107.766 108.800 -0.057 0.000 2.325 52 G HA2 0.220 4.177 3.960 -0.005 0.000 0.285 52 G HA3 0.220 4.177 3.960 -0.005 0.000 0.285 52 G C -1.246 173.601 174.900 -0.089 0.000 1.303 52 G CA -1.176 43.924 45.100 -0.000 0.000 0.970 52 G HN 0.103 nan 8.290 nan 0.000 0.490 53 F N 0.773 120.726 119.950 0.004 0.000 2.379 53 F HA 0.783 5.310 4.527 -0.000 0.000 0.332 53 F C 1.179 176.983 175.800 0.007 0.000 1.096 53 F CA -0.162 57.841 58.000 0.006 0.000 1.105 53 F CB 1.506 40.511 39.000 0.008 0.000 1.189 53 F HN 0.609 nan 8.300 nan 0.000 0.515 54 I N -0.834 119.834 120.570 0.164 0.000 2.969 54 I HA 0.585 4.752 4.170 -0.005 0.000 0.307 54 I C -1.155 175.023 176.117 0.102 0.000 1.149 54 I CA -1.299 60.062 61.300 0.101 0.000 1.008 54 I CB 2.144 40.169 38.000 0.042 0.000 1.232 54 I HN 0.162 nan 8.210 nan 0.000 0.435 55 K N 3.016 123.462 120.400 0.076 0.000 2.172 55 K HA 0.689 5.006 4.320 -0.005 0.000 0.276 55 K C -0.620 176.007 176.600 0.044 0.000 1.013 55 K CA -0.382 55.950 56.287 0.075 0.000 0.913 55 K CB 2.020 34.566 32.500 0.077 0.000 1.055 55 K HN 0.673 nan 8.250 nan 0.000 0.461 56 V N -0.006 119.937 119.914 0.048 0.000 3.167 56 V HA 0.625 4.742 4.120 -0.005 0.000 0.310 56 V C -0.578 175.515 176.094 -0.001 0.000 1.207 56 V CA -1.315 60.987 62.300 0.004 0.000 1.059 56 V CB 2.052 33.886 31.823 0.018 0.000 1.079 56 V HN 0.637 nan 8.190 nan 0.000 0.446 57 R N 1.411 121.853 120.500 -0.098 0.000 2.294 57 R HA 0.514 4.851 4.340 -0.005 0.000 0.319 57 R C -0.724 175.601 176.300 0.041 0.000 0.984 57 R CA -0.441 55.563 56.100 -0.161 0.000 0.861 57 R CB 1.795 31.650 30.300 -0.742 0.000 1.104 57 R HN 0.893 nan 8.270 nan 0.000 0.451 58 Q N 3.336 123.197 119.800 0.102 0.000 2.314 58 Q HA 0.236 4.573 4.340 -0.005 0.000 0.259 58 Q C -1.497 174.507 176.000 0.006 0.000 0.951 58 Q CA -0.504 55.359 55.803 0.101 0.000 0.909 58 Q CB 0.808 29.603 28.738 0.096 0.000 1.236 58 Q HN 0.505 nan 8.270 nan 0.000 0.444 59 Y N 2.160 122.530 120.300 0.117 0.000 2.364 59 Y HA 0.360 4.907 4.550 -0.004 0.000 0.340 59 Y C -0.269 175.675 175.900 0.073 0.000 0.975 59 Y CA -0.828 57.340 58.100 0.113 0.000 1.089 59 Y CB 1.653 40.163 38.460 0.083 0.000 1.192 59 Y HN 0.591 nan 8.280 nan 0.000 0.454 60 D N 1.819 122.332 120.400 0.188 0.000 2.272 60 D HA 0.215 4.852 4.640 -0.005 0.000 0.247 60 D C -0.427 175.938 176.300 0.108 0.000 0.990 60 D CA -0.471 53.602 54.000 0.120 0.000 0.931 60 D CB 1.441 42.287 40.800 0.077 0.000 1.195 60 D HN 0.588 nan 8.370 nan 0.000 0.477 61 Q N -0.098 119.748 119.800 0.077 0.000 2.451 61 Q HA -0.165 4.172 4.340 -0.005 0.000 0.305 61 Q C -0.576 175.460 176.000 0.061 0.000 1.345 61 Q CA 0.345 56.184 55.803 0.060 0.000 0.854 61 Q CB -0.707 28.062 28.738 0.052 0.000 1.162 61 Q HN 0.354 nan 8.270 nan 0.000 0.440 62 I N 1.086 121.693 120.570 0.062 0.000 2.365 62 I HA 0.253 4.419 4.170 -0.005 0.000 0.291 62 I C 0.964 177.096 176.117 0.025 0.000 1.004 62 I CA -0.471 60.855 61.300 0.042 0.000 1.311 62 I CB 0.958 38.979 38.000 0.036 0.000 1.401 62 I HN 0.191 nan 8.210 nan 0.000 0.491 63 I N 7.257 127.836 120.570 0.016 0.000 2.471 63 I HA 0.247 4.414 4.170 -0.005 0.000 0.286 63 I C 0.132 176.253 176.117 0.006 0.000 1.079 63 I CA 0.291 61.599 61.300 0.012 0.000 1.398 63 I CB 0.674 38.679 38.000 0.009 0.000 1.403 63 I HN 0.454 nan 8.210 nan 0.000 0.530 64 I N 6.265 126.841 120.570 0.011 0.000 2.775 64 I HA 0.342 4.508 4.170 -0.005 0.000 0.295 64 I C -1.211 174.918 176.117 0.019 0.000 1.287 64 I CA -0.418 60.888 61.300 0.009 0.000 1.029 64 I CB 2.240 40.244 38.000 0.006 0.000 1.282 64 I HN 0.619 nan 8.210 nan 0.000 0.426 65 E N 7.412 127.624 120.200 0.020 0.000 2.171 65 E HA 0.559 4.906 4.350 -0.005 0.000 0.271 65 E C -1.577 175.047 176.600 0.040 0.000 0.916 65 E CA -0.730 55.691 56.400 0.034 0.000 0.774 65 E CB 1.768 31.483 29.700 0.025 0.000 1.128 65 E HN 0.576 nan 8.360 nan 0.000 0.403 66 I N 4.810 125.419 120.570 0.066 0.000 2.420 66 I HA 0.169 4.336 4.170 -0.005 0.000 0.282 66 I C -0.157 176.014 176.117 0.091 0.000 1.019 66 I CA -0.780 60.551 61.300 0.052 0.000 1.130 66 I CB 1.432 39.446 38.000 0.022 0.000 1.262 66 I HN 0.818 nan 8.210 nan 0.000 0.454 67 C N 5.578 124.921 119.300 0.071 0.000 4.235 67 C HA -0.198 4.259 4.460 -0.005 0.000 0.301 67 C C 1.593 176.687 174.990 0.174 0.000 1.409 67 C CA 0.687 59.761 59.018 0.094 0.000 2.024 67 C CB -2.219 25.561 27.740 0.067 0.000 1.286 67 C HN 1.347 nan 8.230 nan 0.000 0.746 68 G N -0.332 108.537 108.800 0.116 0.000 2.253 68 G HA2 -0.241 3.716 3.960 -0.005 0.000 0.251 68 G HA3 -0.241 3.716 3.960 -0.005 0.000 0.251 68 G C -0.251 174.662 174.900 0.022 0.000 0.998 68 G CA 0.681 45.818 45.100 0.062 0.000 0.621 68 G HN 1.141 nan 8.290 nan 0.000 0.524 69 H N 1.763 120.835 119.070 0.002 0.000 2.723 69 H HA 0.536 5.089 4.556 -0.005 0.000 0.294 69 H C 0.623 175.953 175.328 0.003 0.000 1.079 69 H CA 0.010 56.060 56.048 0.003 0.000 1.411 69 H CB 0.751 30.515 29.762 0.004 0.000 1.439 69 H HN 0.286 nan 8.280 nan 0.000 0.474 70 K N 2.213 122.652 120.400 0.065 0.000 2.270 70 K HA 0.635 4.952 4.320 -0.005 0.000 0.276 70 K C -0.320 176.313 176.600 0.054 0.000 1.023 70 K CA -0.403 55.911 56.287 0.045 0.000 0.955 70 K CB 1.125 33.634 32.500 0.015 0.000 0.975 70 K HN 0.657 nan 8.250 nan 0.000 0.471 71 A N 2.940 125.786 122.820 0.043 0.000 2.594 71 A HA 0.744 5.061 4.320 -0.005 0.000 0.291 71 A C -1.294 176.307 177.584 0.029 0.000 1.105 71 A CA -0.841 51.219 52.037 0.038 0.000 0.694 71 A CB 1.181 20.205 19.000 0.040 0.000 1.291 71 A HN 0.652 nan 8.150 nan 0.000 0.410 72 I N 0.796 121.383 120.570 0.028 0.000 2.529 72 I HA 0.624 4.791 4.170 -0.005 0.000 0.284 72 I C 0.336 176.472 176.117 0.032 0.000 1.088 72 I CA -0.158 61.159 61.300 0.028 0.000 1.062 72 I CB 1.980 39.995 38.000 0.027 0.000 1.218 72 I HN 1.029 nan 8.210 nan 0.000 0.442 73 G N 3.224 112.045 108.800 0.036 0.000 2.570 73 G HA2 0.395 4.352 3.960 -0.005 0.000 0.310 73 G HA3 0.395 4.352 3.960 -0.005 0.000 0.310 73 G C -1.255 173.677 174.900 0.055 0.000 1.266 73 G CA -0.398 44.727 45.100 0.041 0.000 0.825 73 G HN 0.270 nan 8.290 nan 0.000 0.483 74 T N 0.604 115.191 114.554 0.056 0.000 2.794 74 T HA 0.508 4.855 4.350 -0.005 0.000 0.296 74 T C -0.304 174.441 174.700 0.074 0.000 0.949 74 T CA 0.065 62.210 62.100 0.075 0.000 1.101 74 T CB 1.166 70.074 68.868 0.066 0.000 0.905 74 T HN 0.465 nan 8.240 nan 0.000 0.516 75 V N 5.508 125.484 119.914 0.104 0.000 2.487 75 V HA 0.448 4.564 4.120 -0.005 0.000 0.298 75 V C -0.170 176.007 176.094 0.137 0.000 1.028 75 V CA -0.891 61.460 62.300 0.085 0.000 0.860 75 V CB 1.624 33.474 31.823 0.045 0.000 0.991 75 V HN 0.724 nan 8.190 nan 0.000 0.427 76 L N 4.964 126.242 121.223 0.093 0.000 2.322 76 L HA 0.727 5.064 4.340 -0.005 0.000 0.279 76 L C -0.670 176.239 176.870 0.065 0.000 1.036 76 L CA -0.852 54.049 54.840 0.102 0.000 0.807 76 L CB 1.880 43.976 42.059 0.062 0.000 1.226 76 L HN 0.323 nan 8.230 nan 0.000 0.433 77 V N 1.453 121.409 119.914 0.070 0.000 2.487 77 V HA 0.939 5.056 4.120 -0.005 0.000 0.298 77 V C 0.279 176.351 176.094 -0.037 0.000 1.028 77 V CA -0.268 62.033 62.300 0.002 0.000 0.860 77 V CB 1.388 33.203 31.823 -0.013 0.000 0.991 77 V HN 1.016 nan 8.190 nan 0.000 0.427 78 G N 4.699 113.474 108.800 -0.041 0.000 2.342 78 G HA2 0.489 4.446 3.960 -0.005 0.000 0.297 78 G HA3 0.489 4.446 3.960 -0.005 0.000 0.297 78 G C -3.275 171.604 174.900 -0.035 0.000 1.313 78 G CA -0.673 44.400 45.100 -0.045 0.000 0.830 78 G HN 0.458 nan 8.290 nan 0.000 0.506 79 P HA 0.248 nan 4.420 nan 0.000 0.266 79 P C -0.309 176.978 177.300 -0.022 0.000 1.419 79 P CA 0.639 63.725 63.100 -0.023 0.000 1.112 79 P CB 0.532 32.221 31.700 -0.017 0.000 1.438 80 T N 3.268 117.808 114.554 -0.024 0.000 2.908 80 T HA 0.486 4.833 4.350 -0.005 0.000 0.290 80 T C -1.641 173.046 174.700 -0.022 0.000 1.034 80 T CA -2.108 59.977 62.100 -0.024 0.000 1.010 80 T CB 1.180 70.034 68.868 -0.024 0.000 1.068 80 T HN -0.029 nan 8.240 nan 0.000 0.481 81 P HA 0.083 nan 4.420 nan 0.000 0.217 81 P C -0.003 177.286 177.300 -0.019 0.000 1.150 81 P CA 0.705 63.793 63.100 -0.020 0.000 0.832 81 P CB 0.035 31.721 31.700 -0.022 0.000 0.787 82 V N -5.946 113.956 119.914 -0.021 0.000 3.232 82 V HA 0.465 4.582 4.120 -0.005 0.000 0.303 82 V C -1.250 174.831 176.094 -0.021 0.000 1.311 82 V CA -1.394 60.895 62.300 -0.020 0.000 1.061 82 V CB 1.629 33.441 31.823 -0.018 0.000 1.085 82 V HN -0.266 nan 8.190 nan 0.000 0.447 83 N N 1.657 120.345 118.700 -0.020 0.000 2.452 83 N HA 0.472 5.209 4.740 -0.005 0.000 0.266 83 N C -0.710 174.788 175.510 -0.019 0.000 1.175 83 N CA 0.242 53.280 53.050 -0.020 0.000 0.945 83 N CB 0.889 39.364 38.487 -0.020 0.000 1.063 83 N HN 0.687 nan 8.380 nan 0.000 0.472 84 I N 3.370 123.929 120.570 -0.019 0.000 2.339 84 I HA 0.256 4.423 4.170 -0.005 0.000 0.290 84 I C 0.008 176.116 176.117 -0.015 0.000 0.994 84 I CA -0.712 60.577 61.300 -0.019 0.000 1.191 84 I CB 1.345 39.332 38.000 -0.021 0.000 1.343 84 I HN 0.162 nan 8.210 nan 0.000 0.458 85 I N 6.117 126.678 120.570 -0.016 0.000 2.287 85 I HA 0.292 4.458 4.170 -0.005 0.000 0.290 85 I C 0.944 177.053 176.117 -0.014 0.000 1.069 85 I CA 0.079 61.371 61.300 -0.013 0.000 1.237 85 I CB 0.290 38.281 38.000 -0.015 0.000 1.418 85 I HN 0.599 nan 8.210 nan 0.000 0.481 86 G N 5.554 114.348 108.800 -0.010 0.000 2.563 86 G HA2 0.292 4.249 3.960 -0.005 0.000 0.283 86 G HA3 0.292 4.249 3.960 -0.005 0.000 0.283 86 G C 0.993 175.889 174.900 -0.007 0.000 1.309 86 G CA -0.492 44.602 45.100 -0.010 0.000 1.022 86 G HN 0.553 nan 8.290 nan 0.000 0.501 87 R N 0.165 120.661 120.500 -0.006 0.000 2.139 87 R HA -0.161 4.175 4.340 -0.005 0.000 0.243 87 R C 2.452 178.753 176.300 0.001 0.000 1.145 87 R CA 1.585 57.683 56.100 -0.004 0.000 0.976 87 R CB -0.238 30.060 30.300 -0.002 0.000 0.866 87 R HN 0.728 nan 8.270 nan 0.000 0.449 88 N N 1.237 119.941 118.700 0.006 0.000 2.149 88 N HA -0.198 4.539 4.740 -0.005 0.000 0.188 88 N C 1.607 177.124 175.510 0.011 0.000 1.019 88 N CA 1.527 54.584 53.050 0.012 0.000 0.857 88 N CB -0.333 38.165 38.487 0.018 0.000 0.997 88 N HN 0.301 nan 8.380 nan 0.000 0.426 89 L N -0.143 121.084 121.223 0.007 0.000 2.357 89 L HA 0.194 4.531 4.340 -0.005 0.000 0.211 89 L C 2.506 179.374 176.870 -0.003 0.000 1.075 89 L CA 0.052 54.896 54.840 0.007 0.000 0.830 89 L CB -0.187 41.876 42.059 0.007 0.000 0.996 89 L HN 0.010 nan 8.230 nan 0.000 0.467 90 L N 0.134 121.351 121.223 -0.010 0.000 2.046 90 L HA -0.192 4.145 4.340 -0.005 0.000 0.208 90 L C 2.861 179.721 176.870 -0.017 0.000 1.077 90 L CA 2.007 56.834 54.840 -0.022 0.000 0.747 90 L CB -0.986 41.060 42.059 -0.021 0.000 0.896 90 L HN 0.452 nan 8.230 nan 0.000 0.432 91 T N -3.387 111.163 114.554 -0.006 0.000 2.777 91 T HA -0.279 4.068 4.350 -0.005 0.000 0.266 91 T C 1.811 176.513 174.700 0.004 0.000 1.040 91 T CA 1.181 63.281 62.100 -0.001 0.000 1.141 91 T CB -0.330 68.540 68.868 0.004 0.000 0.868 91 T HN 0.299 nan 8.240 nan 0.000 0.444 92 Q N 1.007 120.812 119.800 0.009 0.000 2.096 92 Q HA -0.070 4.267 4.340 -0.005 0.000 0.204 92 Q C 2.265 178.280 176.000 0.024 0.000 0.982 92 Q CA 1.743 57.556 55.803 0.018 0.000 0.850 92 Q CB -0.398 28.353 28.738 0.022 0.000 0.901 92 Q HN 0.905 nan 8.270 nan 0.000 0.422 93 I N -3.987 116.591 120.570 0.013 0.000 3.646 93 I HA 0.296 4.463 4.170 -0.005 0.000 0.301 93 I C 0.852 176.968 176.117 -0.002 0.000 1.276 93 I CA 0.638 61.949 61.300 0.019 0.000 1.254 93 I CB -0.265 37.710 38.000 -0.042 0.000 1.020 93 I HN 0.227 nan 8.210 nan 0.000 0.473 94 G N 1.470 110.270 108.800 -0.001 0.000 2.182 94 G HA2 -0.297 3.660 3.960 -0.005 0.000 0.248 94 G HA3 -0.297 3.660 3.960 -0.005 0.000 0.248 94 G C 0.142 175.029 174.900 -0.022 0.000 1.042 94 G CA 0.072 45.171 45.100 -0.002 0.000 0.775 94 G HN 0.604 nan 8.290 nan 0.000 0.501 95 C N 1.787 121.066 119.300 -0.035 0.000 2.452 95 C HA 0.872 5.329 4.460 -0.005 0.000 0.379 95 C C 1.100 176.079 174.990 -0.019 0.000 1.275 95 C CA 0.759 59.753 59.018 -0.040 0.000 2.056 95 C CB -0.062 27.645 27.740 -0.055 0.000 2.506 95 C HN 1.125 nan 8.230 nan 0.000 0.560 96 T N 4.398 118.945 114.554 -0.012 0.000 2.883 96 T HA 0.612 4.959 4.350 -0.005 0.000 0.296 96 T C -0.863 173.845 174.700 0.013 0.000 1.117 96 T CA -0.804 61.297 62.100 0.001 0.000 1.006 96 T CB 0.961 69.829 68.868 0.000 0.000 1.191 96 T HN 0.618 nan 8.240 nan 0.000 0.508 97 L N 1.672 122.915 121.223 0.034 0.000 2.325 97 L HA 0.618 4.954 4.340 -0.005 0.000 0.279 97 L C -0.507 176.424 176.870 0.102 0.000 1.054 97 L CA -0.834 54.049 54.840 0.072 0.000 0.804 97 L CB 1.207 43.325 42.059 0.098 0.000 1.200 97 L HN 0.755 nan 8.230 nan 0.000 0.436 98 N N 2.682 121.467 118.700 0.141 0.000 2.287 98 N HA 0.753 5.490 4.740 -0.005 0.000 0.289 98 N C -1.238 174.424 175.510 0.254 0.000 1.066 98 N CA -0.492 52.626 53.050 0.113 0.000 0.841 98 N CB 2.195 40.704 38.487 0.037 0.000 1.599 98 N HN 0.435 nan 8.380 nan 0.000 0.476 99 F N 0.000 119.940 119.950 -0.017 0.000 2.286 99 F HA 0.000 4.524 4.527 -0.006 0.000 0.279 99 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 99 F CB 0.000 38.984 39.000 -0.026 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574