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 2vqe_1_J DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKTV 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.600 176.600 -0.000 0.000 0.988 3 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 3 K CB 0.000 32.500 32.500 0.000 0.000 1.064 4 I N -1.223 119.347 120.570 -0.001 0.000 2.411 4 I HA 0.463 4.633 4.170 -0.000 0.000 0.284 4 I C -0.132 175.985 176.117 -0.001 0.000 1.012 4 I CA -1.042 60.258 61.300 -0.001 0.000 1.119 4 I CB 1.582 39.581 38.000 -0.002 0.000 1.261 4 I HN 0.496 nan 8.210 nan 0.000 0.448 5 R N 6.961 127.461 120.500 -0.000 0.000 2.421 5 R HA 0.442 4.782 4.340 -0.000 0.000 0.305 5 R C -1.187 175.112 176.300 -0.000 0.000 1.039 5 R CA 0.092 56.193 56.100 0.000 0.000 1.003 5 R CB 0.436 30.736 30.300 0.001 0.000 0.959 5 R HN 0.780 nan 8.270 nan 0.000 0.427 6 I N 4.522 125.092 120.570 0.000 0.000 2.509 6 I HA 0.353 4.523 4.170 -0.000 0.000 0.293 6 I C -0.297 175.820 176.117 0.001 0.000 1.020 6 I CA -0.813 60.486 61.300 -0.001 0.000 1.088 6 I CB 2.147 40.146 38.000 -0.002 0.000 1.267 6 I HN 0.494 nan 8.210 nan 0.000 0.430 7 K N 6.803 127.202 120.400 -0.001 0.000 2.578 7 K HA 0.568 4.888 4.320 -0.000 0.000 0.250 7 K C -1.529 175.070 176.600 -0.002 0.000 0.955 7 K CA -0.541 55.747 56.287 0.002 0.000 0.825 7 K CB 2.201 34.702 32.500 0.002 0.000 1.151 7 K HN 0.489 nan 8.250 nan 0.000 0.432 8 L N 5.078 126.302 121.223 0.002 0.000 2.280 8 L HA 0.513 4.853 4.340 -0.000 0.000 0.287 8 L C 0.045 176.918 176.870 0.005 0.000 1.023 8 L CA -0.773 54.065 54.840 -0.003 0.000 0.819 8 L CB 1.090 43.148 42.059 -0.002 0.000 1.212 8 L HN 0.513 nan 8.230 nan 0.000 0.420 9 R N 2.347 122.838 120.500 -0.015 0.000 2.732 9 R HA 0.977 5.317 4.340 -0.000 0.000 0.278 9 R C -0.445 175.819 176.300 -0.061 0.000 0.976 9 R CA -0.747 55.342 56.100 -0.018 0.000 0.963 9 R CB 2.223 32.501 30.300 -0.036 0.000 1.150 9 R HN 0.609 nan 8.270 nan 0.000 0.478 10 G N 0.304 109.075 108.800 -0.048 0.000 2.368 10 G HA2 0.265 4.225 3.960 -0.000 0.000 0.293 10 G HA3 0.265 4.225 3.960 -0.000 0.000 0.293 10 G C -0.814 174.134 174.900 0.080 0.000 1.467 10 G CA -0.947 44.082 45.100 -0.118 0.000 0.804 10 G HN 0.535 nan 8.290 nan 0.000 0.535 11 F N -0.670 119.359 119.950 0.133 0.000 2.619 11 F HA 0.236 4.763 4.527 0.000 0.000 0.293 11 F C 1.065 177.013 175.800 0.246 0.000 1.119 11 F CA -0.154 57.947 58.000 0.168 0.000 1.445 11 F CB 0.840 39.900 39.000 0.099 0.000 1.119 11 F HN 0.187 nan 8.300 nan 0.000 0.573 12 D N 0.416 121.015 120.400 0.331 0.000 2.232 12 D HA -0.001 4.639 4.640 -0.000 0.000 0.242 12 D C 0.639 177.006 176.300 0.112 0.000 1.093 12 D CA -0.106 54.025 54.000 0.218 0.000 0.845 12 D CB 0.766 41.643 40.800 0.128 0.000 1.124 12 D HN 0.257 nan 8.370 nan 0.000 0.467 13 H N 3.030 122.011 119.070 -0.148 0.000 2.547 13 H HA 0.166 4.722 4.556 -0.000 0.000 0.274 13 H C 0.035 175.274 175.328 -0.149 0.000 1.024 13 H CA 0.306 56.152 56.048 -0.336 0.000 1.155 13 H CB 0.444 29.863 29.762 -0.571 0.000 1.344 13 H HN 0.337 nan 8.280 nan 0.000 0.598 14 K N -0.432 119.763 120.400 -0.342 0.000 2.474 14 K HA 0.104 4.424 4.320 -0.000 0.000 0.202 14 K C 1.282 177.797 176.600 -0.142 0.000 1.248 14 K CA 0.522 56.614 56.287 -0.325 0.000 0.946 14 K CB 0.821 33.144 32.500 -0.295 0.000 1.102 14 K HN 0.040 nan 8.250 nan 0.000 0.541 15 T N 1.769 116.278 114.554 -0.074 0.000 3.163 15 T HA 0.088 4.438 4.350 -0.000 0.000 0.260 15 T C 1.415 176.093 174.700 -0.037 0.000 1.156 15 T CA 0.756 62.834 62.100 -0.037 0.000 1.072 15 T CB 0.107 68.974 68.868 -0.003 0.000 0.937 15 T HN 0.067 nan 8.240 nan 0.000 0.528 16 L N -0.505 120.689 121.223 -0.049 0.000 2.862 16 L HA 0.222 4.562 4.340 -0.000 0.000 0.169 16 L C 2.302 179.144 176.870 -0.047 0.000 1.164 16 L CA 0.067 54.887 54.840 -0.033 0.000 0.858 16 L CB -0.448 41.609 42.059 -0.003 0.000 1.329 16 L HN -0.022 nan 8.230 nan 0.000 0.514 17 D N 0.903 121.261 120.400 -0.070 0.000 2.218 17 D HA -0.252 4.388 4.640 -0.000 0.000 0.194 17 D C 1.727 177.986 176.300 -0.069 0.000 1.007 17 D CA 1.927 55.883 54.000 -0.072 0.000 0.879 17 D CB 0.464 41.193 40.800 -0.119 0.000 0.918 17 D HN 0.366 nan 8.370 nan 0.000 0.449 18 A N 0.277 123.047 122.820 -0.084 0.000 1.844 18 A HA -0.056 4.264 4.320 -0.000 0.000 0.212 18 A C 1.967 179.525 177.584 -0.043 0.000 1.221 18 A CA 1.443 53.441 52.037 -0.065 0.000 0.607 18 A CB -0.686 18.270 19.000 -0.075 0.000 0.878 18 A HN 0.303 nan 8.150 nan 0.000 0.451 19 S N -0.312 115.363 115.700 -0.040 0.000 3.009 19 S HA 0.444 4.914 4.470 -0.000 0.000 0.243 19 S C 0.797 175.383 174.600 -0.024 0.000 1.012 19 S CA 0.537 58.719 58.200 -0.029 0.000 1.113 19 S CB -0.213 62.971 63.200 -0.027 0.000 0.827 19 S HN 0.910 nan 8.310 nan 0.000 0.495 20 A N 0.133 122.939 122.820 -0.024 0.000 2.508 20 A HA 0.372 4.692 4.320 -0.000 0.000 0.250 20 A C 1.774 179.349 177.584 -0.015 0.000 1.208 20 A CA -0.302 51.724 52.037 -0.017 0.000 0.960 20 A CB 0.251 19.241 19.000 -0.016 0.000 1.099 20 A HN 0.550 nan 8.150 nan 0.000 0.542 21 Q N -0.544 119.245 119.800 -0.018 0.000 2.378 21 Q HA 0.125 4.465 4.340 -0.000 0.000 0.216 21 Q C 1.733 177.725 176.000 -0.013 0.000 0.892 21 Q CA 0.455 56.249 55.803 -0.015 0.000 0.931 21 Q CB 0.309 29.036 28.738 -0.017 0.000 1.086 21 Q HN 0.602 nan 8.270 nan 0.000 0.528 22 K N 1.044 121.435 120.400 -0.015 0.000 2.155 22 K HA -0.060 4.260 4.320 -0.000 0.000 0.203 22 K C 0.570 177.163 176.600 -0.010 0.000 1.052 22 K CA 0.761 57.040 56.287 -0.013 0.000 0.948 22 K CB 0.320 32.812 32.500 -0.014 0.000 0.728 22 K HN 0.049 nan 8.250 nan 0.000 0.448 23 I N 1.159 121.722 120.570 -0.011 0.000 3.764 23 I HA 0.014 4.184 4.170 -0.000 0.000 0.336 23 I C 0.208 176.321 176.117 -0.007 0.000 1.465 23 I CA 0.159 61.453 61.300 -0.009 0.000 1.221 23 I CB 1.069 39.063 38.000 -0.009 0.000 1.348 23 I HN -0.083 nan 8.210 nan 0.000 0.432 24 V N -1.208 118.702 119.914 -0.007 0.000 3.339 24 V HA 0.038 4.158 4.120 -0.000 0.000 0.201 24 V C 1.806 177.897 176.094 -0.005 0.000 1.489 24 V CA 0.186 62.483 62.300 -0.006 0.000 1.228 24 V CB 0.135 31.954 31.823 -0.006 0.000 1.152 24 V HN 0.256 nan 8.190 nan 0.000 0.519 25 E N 1.612 121.808 120.200 -0.007 0.000 2.107 25 E HA -0.002 4.348 4.350 -0.000 0.000 0.191 25 E C 1.559 178.156 176.600 -0.005 0.000 0.982 25 E CA 1.217 57.613 56.400 -0.006 0.000 0.809 25 E CB -0.127 29.569 29.700 -0.007 0.000 0.756 25 E HN 0.517 nan 8.360 nan 0.000 0.459 26 A N 0.250 123.066 122.820 -0.006 0.000 2.728 26 A HA 0.403 4.723 4.320 -0.000 0.000 0.258 26 A C 1.014 178.595 177.584 -0.005 0.000 1.454 26 A CA 0.733 52.766 52.037 -0.006 0.000 1.146 26 A CB -0.376 18.620 19.000 -0.006 0.000 0.985 26 A HN 0.236 nan 8.150 nan 0.000 0.603 27 A N -1.176 121.641 122.820 -0.004 0.000 2.691 27 A HA 0.205 4.525 4.320 -0.000 0.000 0.185 27 A C 1.579 179.161 177.584 -0.003 0.000 1.435 27 A CA 0.061 52.096 52.037 -0.004 0.000 1.075 27 A CB 0.063 19.061 19.000 -0.004 0.000 1.297 27 A HN 0.384 nan 8.150 nan 0.000 0.502 28 R N 0.220 120.718 120.500 -0.003 0.000 2.093 28 R HA 0.018 4.358 4.340 -0.000 0.000 0.224 28 R C -0.031 176.267 176.300 -0.002 0.000 1.101 28 R CA 1.179 57.278 56.100 -0.003 0.000 0.979 28 R CB -0.031 30.267 30.300 -0.003 0.000 0.877 28 R HN 0.391 nan 8.270 nan 0.000 0.441 29 R N 0.095 120.593 120.500 -0.003 0.000 2.860 29 R HA 0.242 4.582 4.340 -0.000 0.000 0.282 29 R C -0.201 176.097 176.300 -0.002 0.000 1.408 29 R CA -0.197 55.901 56.100 -0.002 0.000 1.636 29 R CB 0.648 30.946 30.300 -0.003 0.000 1.187 29 R HN 0.084 nan 8.270 nan 0.000 0.611 30 S N -2.303 113.395 115.700 -0.002 0.000 4.054 30 S HA 0.139 4.609 4.470 -0.000 0.000 0.092 30 S C 0.464 175.063 174.600 -0.002 0.000 0.837 30 S CA -0.291 57.908 58.200 -0.002 0.000 1.266 30 S CB -0.731 62.468 63.200 -0.003 0.000 0.808 30 S HN 0.724 nan 8.310 nan 0.000 0.746 31 G N 1.236 110.035 108.800 -0.002 0.000 2.694 31 G HA2 0.801 4.761 3.960 -0.000 0.000 0.246 31 G HA3 0.801 4.761 3.960 -0.000 0.000 0.246 31 G C 0.180 175.079 174.900 -0.001 0.000 1.205 31 G CA 0.234 45.333 45.100 -0.002 0.000 0.891 31 G HN 0.946 nan 8.290 nan 0.000 0.515 32 A N -1.180 121.639 122.820 -0.001 0.000 2.662 32 A HA 0.484 4.804 4.320 -0.000 0.000 0.234 32 A C 1.380 178.964 177.584 -0.001 0.000 1.851 32 A CA 1.224 53.261 52.037 -0.001 0.000 0.877 32 A CB -0.212 18.788 19.000 -0.001 0.000 1.697 32 A HN 0.507 nan 8.150 nan 0.000 0.700 33 Q N -1.467 118.332 119.800 -0.001 0.000 2.317 33 Q HA 0.304 4.644 4.340 -0.000 0.000 0.220 33 Q C -0.449 175.551 176.000 -0.001 0.000 0.873 33 Q CA 0.586 56.389 55.803 -0.001 0.000 0.936 33 Q CB 0.087 28.825 28.738 -0.000 0.000 1.105 33 Q HN 0.770 nan 8.270 nan 0.000 0.520 34 V N 0.785 120.699 119.914 -0.000 0.000 3.598 34 V HA -0.237 3.883 4.120 -0.000 0.000 0.514 34 V C 0.635 176.729 176.094 0.000 0.000 0.682 34 V CA 0.884 63.184 62.300 -0.000 0.000 2.068 34 V CB -0.999 30.824 31.823 -0.001 0.000 2.488 34 V HN 0.336 nan 8.190 nan 0.000 0.512 35 S N 2.833 118.534 115.700 0.001 0.000 2.851 35 S HA 0.393 4.863 4.470 -0.000 0.000 0.227 35 S C 1.055 175.657 174.600 0.003 0.000 0.958 35 S CA 1.031 59.232 58.200 0.002 0.000 0.990 35 S CB -0.373 62.829 63.200 0.003 0.000 0.790 35 S HN 2.222 nan 8.310 nan 0.000 0.509 36 G N 2.937 111.738 108.800 0.001 0.000 2.801 36 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.244 36 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.244 36 G C -3.084 171.818 174.900 0.002 0.000 1.385 36 G CA -0.812 44.288 45.100 0.001 0.000 0.894 36 G HN 0.287 nan 8.290 nan 0.000 0.562 37 P HA 0.508 nan 4.420 nan 0.000 0.293 37 P C -0.235 177.070 177.300 0.009 0.000 1.313 37 P CA -0.304 62.798 63.100 0.004 0.000 0.787 37 P CB 0.742 32.443 31.700 0.001 0.000 0.910 38 I N 6.460 127.037 120.570 0.011 0.000 2.331 38 I HA 0.223 4.393 4.170 -0.000 0.000 0.292 38 I C -1.495 174.636 176.117 0.023 0.000 0.998 38 I CA -2.707 58.602 61.300 0.016 0.000 1.267 38 I CB 1.420 39.429 38.000 0.014 0.000 1.386 38 I HN 0.143 nan 8.210 nan 0.000 0.476 39 P HA -0.047 nan 4.420 nan 0.000 0.211 39 P C -0.624 176.705 177.300 0.048 0.000 0.969 39 P CA 0.497 63.623 63.100 0.043 0.000 0.938 39 P CB 0.170 31.895 31.700 0.042 0.000 0.603 40 L N -4.154 117.095 121.223 0.045 0.000 0.933 40 L HA -0.042 4.298 4.340 -0.000 0.000 0.418 40 L C -2.421 174.479 176.870 0.051 0.000 1.003 40 L CA -1.200 53.664 54.840 0.041 0.000 1.179 40 L CB -1.201 40.880 42.059 0.038 0.000 1.177 40 L HN 0.200 nan 8.230 nan 0.000 0.671 41 P HA 0.079 nan 4.420 nan 0.000 0.270 41 P C -0.312 177.004 177.300 0.027 0.000 1.221 41 P CA 0.075 63.194 63.100 0.031 0.000 0.788 41 P CB 0.408 32.118 31.700 0.016 0.000 0.904 42 T N 2.148 116.705 114.554 0.006 0.000 2.928 42 T HA 0.336 4.686 4.350 -0.000 0.000 0.284 42 T C 0.462 175.132 174.700 -0.050 0.000 1.008 42 T CA -0.644 61.427 62.100 -0.048 0.000 1.057 42 T CB 0.687 69.472 68.868 -0.138 0.000 1.018 42 T HN 0.222 nan 8.240 nan 0.000 0.493 43 R N 2.429 122.898 120.500 -0.052 0.000 2.666 43 R HA 0.325 4.665 4.340 -0.000 0.000 0.275 43 R C -0.909 175.361 176.300 -0.048 0.000 1.266 43 R CA -0.442 55.637 56.100 -0.034 0.000 1.401 43 R CB 0.066 30.364 30.300 -0.004 0.000 1.145 43 R HN 0.415 nan 8.270 nan 0.000 0.581 44 V N 3.739 123.611 119.914 -0.069 0.000 2.439 44 V HA 0.192 4.312 4.120 -0.000 0.000 0.271 44 V C 1.027 177.058 176.094 -0.105 0.000 1.040 44 V CA -0.153 62.099 62.300 -0.080 0.000 1.002 44 V CB 0.548 32.325 31.823 -0.077 0.000 1.000 44 V HN 0.376 nan 8.190 nan 0.000 0.477 45 R N 5.909 126.337 120.500 -0.121 0.000 2.265 45 R HA 0.464 4.804 4.340 -0.000 0.000 0.328 45 R C -0.300 175.759 176.300 -0.401 0.000 0.969 45 R CA -0.628 55.322 56.100 -0.251 0.000 0.832 45 R CB 0.726 30.898 30.300 -0.214 0.000 1.139 45 R HN 0.689 nan 8.270 nan 0.000 0.457 46 R N 3.918 124.136 120.500 -0.469 0.000 2.428 46 R HA 0.340 4.680 4.340 -0.000 0.000 0.294 46 R C -1.045 174.861 176.300 -0.657 0.000 1.000 46 R CA -0.448 55.402 56.100 -0.416 0.000 0.960 46 R CB 1.202 31.333 30.300 -0.281 0.000 1.076 46 R HN 0.400 nan 8.270 nan 0.000 0.475 47 F N 0.142 120.105 119.950 0.021 0.000 2.499 47 F HA 0.286 4.813 4.527 0.000 0.000 0.333 47 F C 0.156 176.013 175.800 0.096 0.000 1.138 47 F CA -0.673 57.370 58.000 0.072 0.000 0.945 47 F CB 2.237 41.318 39.000 0.135 0.000 1.181 47 F HN 0.226 nan 8.300 nan 0.000 0.435 48 T N 3.631 118.294 114.554 0.181 0.000 2.770 48 T HA 0.604 4.954 4.350 -0.000 0.000 0.283 48 T C -0.872 173.942 174.700 0.190 0.000 0.988 48 T CA -0.517 61.706 62.100 0.204 0.000 0.957 48 T CB 1.571 70.518 68.868 0.132 0.000 0.930 48 T HN 0.438 nan 8.240 nan 0.000 0.443 49 V N 4.448 124.470 119.914 0.179 0.000 3.074 49 V HA 0.614 4.734 4.120 -0.000 0.000 0.314 49 V C -0.911 175.235 176.094 0.086 0.000 1.117 49 V CA -1.278 61.108 62.300 0.144 0.000 1.014 49 V CB 2.020 33.962 31.823 0.198 0.000 1.057 49 V HN 0.826 nan 8.190 nan 0.000 0.438 50 I N 4.962 125.577 120.570 0.075 0.000 2.416 50 I HA 0.358 4.528 4.170 -0.000 0.000 0.288 50 I C 1.560 177.711 176.117 0.057 0.000 1.051 50 I CA -0.256 61.076 61.300 0.054 0.000 1.375 50 I CB 0.908 38.941 38.000 0.055 0.000 1.407 50 I HN 0.693 nan 8.210 nan 0.000 0.516 51 R N 4.270 124.787 120.500 0.029 0.000 2.097 51 R HA -0.107 4.233 4.340 -0.000 0.000 0.236 51 R C 1.189 177.517 176.300 0.047 0.000 1.135 51 R CA 1.337 57.452 56.100 0.025 0.000 0.934 51 R CB -0.566 29.725 30.300 -0.014 0.000 0.846 51 R HN 0.803 nan 8.270 nan 0.000 0.431 52 G N 0.970 109.802 108.800 0.054 0.000 2.569 52 G HA2 0.129 4.089 3.960 -0.000 0.000 0.249 52 G HA3 0.129 4.089 3.960 -0.000 0.000 0.249 52 G C -1.583 173.396 174.900 0.133 0.000 1.216 52 G CA -0.971 44.182 45.100 0.089 0.000 0.845 52 G HN 0.152 nan 8.290 nan 0.000 0.568 53 P HA 0.097 nan 4.420 nan 0.000 0.236 53 P C -0.368 177.091 177.300 0.265 0.000 1.177 53 P CA 0.498 63.696 63.100 0.164 0.000 0.773 53 P CB 0.292 32.067 31.700 0.124 0.000 0.878 54 F N 1.519 121.526 119.950 0.094 0.000 2.588 54 F HA 0.346 4.873 4.527 0.000 0.000 0.318 54 F C 0.425 176.258 175.800 0.055 0.000 1.155 54 F CA -0.928 57.110 58.000 0.063 0.000 0.967 54 F CB 1.342 40.371 39.000 0.048 0.000 1.236 54 F HN -0.105 nan 8.300 nan 0.000 0.455 55 K N 4.281 124.402 120.400 -0.464 0.000 2.128 55 K HA -0.322 3.998 4.320 -0.000 0.000 0.209 55 K C -0.374 176.124 176.600 -0.170 0.000 1.577 55 K CA 1.290 57.295 56.287 -0.469 0.000 0.659 55 K CB -1.189 30.860 32.500 -0.752 0.000 0.684 55 K HN 0.994 nan 8.250 nan 0.000 0.906 56 H N -0.841 118.171 119.070 -0.096 0.000 2.791 56 H HA -0.104 4.452 4.556 -0.000 0.000 0.302 56 H C 0.738 176.040 175.328 -0.044 0.000 1.198 56 H CA 1.649 57.670 56.048 -0.045 0.000 1.145 56 H CB -1.590 28.166 29.762 -0.011 0.000 1.385 56 H HN 0.640 nan 8.280 nan 0.000 0.409 57 K N 0.340 120.742 120.400 0.003 0.000 2.643 57 K HA -0.026 4.294 4.320 -0.000 0.000 0.193 57 K C 0.489 177.094 176.600 0.007 0.000 1.027 57 K CA 1.234 57.521 56.287 0.000 0.000 1.033 57 K CB 0.366 32.846 32.500 -0.033 0.000 0.827 57 K HN 0.235 nan 8.250 nan 0.000 0.500 58 D N 0.224 120.636 120.400 0.019 0.000 2.424 58 D HA 0.050 4.690 4.640 -0.000 0.000 0.220 58 D C 0.514 176.809 176.300 -0.008 0.000 1.150 58 D CA 0.350 54.352 54.000 0.004 0.000 0.831 58 D CB 0.830 41.632 40.800 0.003 0.000 0.981 58 D HN 0.454 nan 8.370 nan 0.000 0.500 59 S N 0.111 115.808 115.700 -0.004 0.000 2.431 59 S HA 0.055 4.525 4.470 -0.000 0.000 0.210 59 S C 1.355 175.913 174.600 -0.069 0.000 1.013 59 S CA 0.055 58.234 58.200 -0.034 0.000 0.920 59 S CB 1.103 64.290 63.200 -0.022 0.000 0.882 59 S HN -0.043 nan 8.310 nan 0.000 0.567 60 R N 1.236 121.708 120.500 -0.047 0.000 1.829 60 R HA -0.219 4.121 4.340 -0.000 0.000 0.060 60 R C 0.164 176.387 176.300 -0.128 0.000 0.945 60 R CA 2.042 58.103 56.100 -0.065 0.000 1.868 60 R CB -2.134 28.115 30.300 -0.085 0.000 0.344 60 R HN 0.928 nan 8.270 nan 0.000 0.716 61 E N 1.289 121.332 120.200 -0.261 0.000 7.553 61 E HA -0.186 4.164 4.350 -0.000 0.000 0.436 61 E C -1.269 175.113 176.600 -0.364 0.000 0.418 61 E CA 0.995 57.182 56.400 -0.356 0.000 0.779 61 E CB -0.441 29.064 29.700 -0.324 0.000 0.959 61 E HN 0.580 nan 8.360 nan 0.000 0.263 62 H N 3.275 122.113 119.070 -0.386 0.000 2.479 62 H HA 0.626 5.182 4.556 0.000 0.000 0.335 62 H C -0.412 174.655 175.328 -0.435 0.000 1.142 62 H CA -0.635 55.223 56.048 -0.316 0.000 1.234 62 H CB 0.911 30.594 29.762 -0.132 0.000 1.503 62 H HN 0.260 nan 8.280 nan 0.000 0.510 63 F N 1.534 121.615 119.950 0.219 0.000 2.557 63 F HA 0.195 4.722 4.527 -0.000 0.000 0.316 63 F C -0.328 175.602 175.800 0.216 0.000 1.141 63 F CA -0.924 57.186 58.000 0.184 0.000 0.922 63 F CB 1.897 41.002 39.000 0.175 0.000 1.194 63 F HN 0.591 nan 8.300 nan 0.000 0.443 64 E N 2.741 123.142 120.200 0.334 0.000 2.244 64 E HA 0.660 5.010 4.350 -0.000 0.000 0.266 64 E C -1.565 175.127 176.600 0.154 0.000 0.914 64 E CA -1.175 55.336 56.400 0.184 0.000 0.794 64 E CB 3.027 32.769 29.700 0.070 0.000 1.210 64 E HN 0.501 nan 8.360 nan 0.000 0.414 65 L N 2.437 123.718 121.223 0.096 0.000 2.529 65 L HA 0.275 4.615 4.340 -0.000 0.000 0.246 65 L C -0.801 176.011 176.870 -0.096 0.000 1.394 65 L CA -0.442 54.366 54.840 -0.053 0.000 0.906 65 L CB 0.479 42.539 42.059 0.002 0.000 1.170 65 L HN 0.586 nan 8.230 nan 0.000 0.501 66 R N 0.238 120.692 120.500 -0.077 0.000 2.316 66 R HA 0.395 4.735 4.340 -0.000 0.000 0.314 66 R C -0.656 175.613 176.300 -0.052 0.000 1.069 66 R CA -0.260 55.779 56.100 -0.102 0.000 0.959 66 R CB -0.037 30.155 30.300 -0.180 0.000 0.987 66 R HN 0.361 nan 8.270 nan 0.000 0.446 67 T N 4.571 119.133 114.554 0.013 0.000 2.747 67 T HA 0.137 4.487 4.350 -0.000 0.000 0.301 67 T C -0.214 174.459 174.700 -0.045 0.000 0.952 67 T CA -0.469 61.715 62.100 0.140 0.000 0.983 67 T CB 0.026 68.998 68.868 0.174 0.000 0.930 67 T HN 0.434 nan 8.240 nan 0.000 0.494 68 H N 3.328 122.486 119.070 0.147 0.000 2.547 68 H HA 0.382 4.938 4.556 -0.000 0.000 0.362 68 H C 0.227 175.590 175.328 0.060 0.000 1.181 68 H CA -0.315 55.791 56.048 0.097 0.000 1.376 68 H CB 0.910 30.741 29.762 0.114 0.000 1.488 68 H HN 0.481 nan 8.280 nan 0.000 0.583 69 N N 1.430 120.233 118.700 0.171 0.000 2.242 69 N HA 0.352 5.092 4.740 -0.000 0.000 0.292 69 N C -0.416 175.141 175.510 0.078 0.000 1.125 69 N CA -0.724 52.382 53.050 0.093 0.000 0.783 69 N CB 2.662 41.184 38.487 0.058 0.000 1.558 69 N HN 0.385 nan 8.380 nan 0.000 0.472 70 R N 0.827 121.356 120.500 0.048 0.000 2.808 70 R HA 0.468 4.808 4.340 -0.000 0.000 0.272 70 R C 0.122 176.434 176.300 0.020 0.000 0.995 70 R CA -0.680 55.440 56.100 0.033 0.000 0.917 70 R CB 1.624 31.938 30.300 0.024 0.000 1.217 70 R HN 0.398 nan 8.270 nan 0.000 0.471 71 L N 0.392 121.625 121.223 0.016 0.000 3.260 71 L HA 0.316 4.656 4.340 -0.000 0.000 0.171 71 L C 1.010 177.884 176.870 0.006 0.000 1.315 71 L CA 0.797 55.643 54.840 0.010 0.000 0.886 71 L CB -0.383 41.683 42.059 0.011 0.000 1.431 71 L HN 0.505 nan 8.230 nan 0.000 0.583 72 V N -0.894 119.023 119.914 0.005 0.000 0.646 72 V HA -0.262 3.858 4.120 -0.000 0.000 0.092 72 V C -0.608 175.488 176.094 0.002 0.000 1.362 72 V CA 0.917 63.218 62.300 0.002 0.000 3.240 72 V CB -1.094 30.729 31.823 0.000 0.000 0.485 72 V HN 0.667 nan 8.190 nan 0.000 0.484 73 D N 0.102 120.503 120.400 0.001 0.000 6.041 73 D HA -0.109 4.531 4.640 -0.000 0.000 0.239 73 D C -0.800 175.501 176.300 0.000 0.000 1.667 73 D CA 1.212 55.212 54.000 0.001 0.000 1.478 73 D CB -0.396 40.405 40.800 0.002 0.000 0.683 73 D HN 0.722 nan 8.370 nan 0.000 0.375 74 I N 4.329 124.899 120.570 -0.000 0.000 2.310 74 I HA 0.277 4.447 4.170 -0.000 0.000 0.287 74 I C 0.963 177.080 176.117 -0.001 0.000 1.073 74 I CA -0.772 60.527 61.300 -0.001 0.000 1.216 74 I CB 0.460 38.459 38.000 -0.002 0.000 1.415 74 I HN 0.292 nan 8.210 nan 0.000 0.480 75 I N 6.678 127.248 120.570 -0.000 0.000 2.813 75 I HA -0.030 4.140 4.170 -0.000 0.000 0.287 75 I C 0.153 176.270 176.117 -0.000 0.000 1.196 75 I CA 0.277 61.577 61.300 -0.000 0.000 1.421 75 I CB 0.154 38.154 38.000 0.000 0.000 1.365 75 I HN 0.693 nan 8.210 nan 0.000 0.591 76 N N 4.785 123.485 118.700 -0.000 0.000 2.413 76 N HA -0.093 4.647 4.740 -0.000 0.000 0.282 76 N C -2.276 173.234 175.510 -0.001 0.000 1.368 76 N CA -0.154 52.896 53.050 -0.001 0.000 0.627 76 N CB -0.695 37.792 38.487 -0.001 0.000 0.899 76 N HN 0.430 nan 8.380 nan 0.000 0.517 77 P HA -0.090 nan 4.420 nan 0.000 0.235 77 P C -0.400 176.900 177.300 -0.001 0.000 1.670 77 P CA 0.059 63.158 63.100 -0.001 0.000 1.017 77 P CB -0.487 31.212 31.700 -0.001 0.000 1.945 78 N N 2.195 120.894 118.700 -0.001 0.000 2.386 78 N HA -0.053 4.687 4.740 -0.000 0.000 0.273 78 N C 1.294 176.803 175.510 -0.002 0.000 1.331 78 N CA 0.334 53.383 53.050 -0.002 0.000 0.891 78 N CB 0.450 38.936 38.487 -0.002 0.000 1.139 78 N HN 0.323 nan 8.380 nan 0.000 0.487 79 R N 1.613 122.112 120.500 -0.002 0.000 2.280 79 R HA -0.083 4.257 4.340 -0.000 0.000 0.207 79 R C 1.503 177.801 176.300 -0.002 0.000 1.043 79 R CA 0.694 56.793 56.100 -0.002 0.000 1.006 79 R CB 0.152 30.451 30.300 -0.002 0.000 0.885 79 R HN 0.314 nan 8.270 nan 0.000 0.467 80 K N -0.111 120.288 120.400 -0.002 0.000 2.361 80 K HA 0.052 4.372 4.320 -0.000 0.000 0.196 80 K C 1.318 177.916 176.600 -0.002 0.000 1.039 80 K CA 1.101 57.387 56.287 -0.002 0.000 1.001 80 K CB 0.275 32.774 32.500 -0.002 0.000 0.795 80 K HN -0.111 nan 8.250 nan 0.000 0.495 81 T N 0.754 115.306 114.554 -0.002 0.000 2.937 81 T HA 0.106 4.456 4.350 -0.000 0.000 0.260 81 T C 1.522 176.220 174.700 -0.003 0.000 1.051 81 T CA 0.873 62.971 62.100 -0.003 0.000 1.141 81 T CB -0.111 68.755 68.868 -0.003 0.000 0.879 81 T HN 0.122 nan 8.240 nan 0.000 0.459 82 I N 1.311 121.880 120.570 -0.003 0.000 2.761 82 I HA -0.189 3.981 4.170 -0.000 0.000 0.266 82 I C 2.269 178.383 176.117 -0.004 0.000 1.239 82 I CA 0.989 62.287 61.300 -0.003 0.000 1.451 82 I CB -0.364 37.634 38.000 -0.003 0.000 1.096 82 I HN 0.213 nan 8.210 nan 0.000 0.465 83 E N 0.851 121.049 120.200 -0.003 0.000 2.011 83 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 83 E C 2.178 178.776 176.600 -0.004 0.000 0.980 83 E CA 0.965 57.363 56.400 -0.003 0.000 0.814 83 E CB -0.231 29.468 29.700 -0.003 0.000 0.775 83 E HN 0.396 nan 8.360 nan 0.000 0.454 84 Q N 0.188 119.985 119.800 -0.004 0.000 2.133 84 Q HA -0.186 4.154 4.340 -0.000 0.000 0.208 84 Q C 1.753 177.750 176.000 -0.005 0.000 0.991 84 Q CA 1.070 56.870 55.803 -0.004 0.000 0.867 84 Q CB -0.313 28.423 28.738 -0.004 0.000 0.911 84 Q HN 0.226 nan 8.270 nan 0.000 0.417 85 L N -1.007 120.213 121.223 -0.005 0.000 2.448 85 L HA -0.074 4.266 4.340 -0.000 0.000 0.184 85 L C 1.577 178.444 176.870 -0.006 0.000 1.310 85 L CA -0.018 54.819 54.840 -0.006 0.000 2.940 85 L CB -0.426 41.629 42.059 -0.006 0.000 2.857 85 L HN 0.250 nan 8.230 nan 0.000 1.053 86 M N -1.183 118.414 119.600 -0.006 0.000 6.835 86 M HA -0.290 4.190 4.480 -0.000 0.000 0.128 86 M C 0.299 176.595 176.300 -0.006 0.000 0.523 86 M CA 2.549 57.846 55.300 -0.006 0.000 1.223 86 M CB -1.736 30.861 32.600 -0.005 0.000 0.771 86 M HN 0.520 nan 8.290 nan 0.000 0.249 87 T N 1.585 116.135 114.554 -0.006 0.000 3.298 87 T HA 0.673 5.023 4.350 -0.000 0.000 0.318 87 T C -0.894 173.803 174.700 -0.006 0.000 1.165 87 T CA -0.249 61.847 62.100 -0.006 0.000 1.557 87 T CB 0.236 69.101 68.868 -0.006 0.000 0.898 87 T HN 0.421 nan 8.240 nan 0.000 0.585 88 L N 4.032 125.251 121.223 -0.007 0.000 2.588 88 L HA 0.414 4.754 4.340 -0.000 0.000 0.256 88 L C -1.161 175.704 176.870 -0.009 0.000 1.083 88 L CA -0.580 54.256 54.840 -0.007 0.000 0.909 88 L CB 0.956 43.011 42.059 -0.007 0.000 1.121 88 L HN 0.543 nan 8.230 nan 0.000 0.470 89 D N 1.966 122.360 120.400 -0.009 0.000 2.825 89 D HA 0.478 5.118 4.640 -0.000 0.000 0.327 89 D C -0.161 176.132 176.300 -0.011 0.000 1.277 89 D CA -0.478 53.516 54.000 -0.011 0.000 0.950 89 D CB 2.222 43.015 40.800 -0.013 0.000 1.438 89 D HN 0.225 nan 8.370 nan 0.000 0.526 90 L N -1.222 119.993 121.223 -0.012 0.000 3.360 90 L HA 0.211 4.551 4.340 -0.000 0.000 0.303 90 L C -2.077 174.786 176.870 -0.012 0.000 1.218 90 L CA -0.642 54.191 54.840 -0.012 0.000 1.059 90 L CB 0.750 42.802 42.059 -0.012 0.000 1.468 90 L HN 0.223 nan 8.230 nan 0.000 0.614 91 P HA 0.224 nan 4.420 nan 0.000 0.286 91 P C -0.027 177.264 177.300 -0.015 0.000 1.269 91 P CA 0.126 63.216 63.100 -0.016 0.000 0.787 91 P CB 2.203 33.890 31.700 -0.021 0.000 0.920 92 T N 0.742 115.290 114.554 -0.011 0.000 3.000 92 T HA 0.147 4.497 4.350 -0.000 0.000 0.248 92 T C 1.268 175.960 174.700 -0.014 0.000 1.034 92 T CA 0.575 62.669 62.100 -0.009 0.000 1.060 92 T CB 0.098 68.966 68.868 -0.002 0.000 0.983 92 T HN 0.587 nan 8.240 nan 0.000 0.482 93 G N 1.761 110.553 108.800 -0.013 0.000 4.464 93 G HA2 0.541 4.501 3.960 -0.000 0.000 0.297 93 G HA3 0.541 4.501 3.960 -0.000 0.000 0.297 93 G C -0.517 174.345 174.900 -0.064 0.000 1.342 93 G CA -0.157 44.928 45.100 -0.025 0.000 1.335 93 G HN 0.258 nan 8.290 nan 0.000 0.609 94 V N -0.544 119.329 119.914 -0.069 0.000 3.159 94 V HA 0.653 4.773 4.120 -0.000 0.000 0.308 94 V C -0.861 175.185 176.094 -0.081 0.000 1.190 94 V CA -1.014 61.238 62.300 -0.079 0.000 1.037 94 V CB 2.604 34.398 31.823 -0.047 0.000 1.060 94 V HN 0.398 nan 8.190 nan 0.000 0.437 95 E N 1.196 121.347 120.200 -0.080 0.000 2.321 95 E HA 0.623 4.973 4.350 -0.000 0.000 0.278 95 E C -1.982 174.590 176.600 -0.046 0.000 0.902 95 E CA -0.538 55.822 56.400 -0.065 0.000 0.758 95 E CB 2.307 31.956 29.700 -0.084 0.000 1.213 95 E HN 0.625 nan 8.360 nan 0.000 0.426 96 I N 2.588 123.138 120.570 -0.033 0.000 2.530 96 I HA 0.391 4.561 4.170 -0.000 0.000 0.297 96 I C -0.441 175.665 176.117 -0.018 0.000 1.011 96 I CA -0.820 60.466 61.300 -0.023 0.000 1.107 96 I CB 1.829 39.818 38.000 -0.018 0.000 1.285 96 I HN 0.300 nan 8.210 nan 0.000 0.436 97 E N 7.006 127.197 120.200 -0.014 0.000 2.255 97 E HA 0.595 4.945 4.350 -0.000 0.000 0.256 97 E C -1.080 175.515 176.600 -0.007 0.000 0.887 97 E CA -0.313 56.081 56.400 -0.010 0.000 0.782 97 E CB 2.820 32.515 29.700 -0.009 0.000 1.214 97 E HN 0.472 nan 8.360 nan 0.000 0.417 98 I N 1.701 122.267 120.570 -0.006 0.000 2.686 98 I HA 0.422 4.592 4.170 -0.000 0.000 0.295 98 I C -0.080 176.034 176.117 -0.003 0.000 1.114 98 I CA -0.676 60.621 61.300 -0.004 0.000 1.038 98 I CB 2.245 40.242 38.000 -0.005 0.000 1.238 98 I HN 0.104 nan 8.210 nan 0.000 0.420 99 K N 2.089 122.487 120.400 -0.002 0.000 2.263 99 K HA 0.823 5.143 4.320 -0.000 0.000 0.249 99 K C -0.313 176.286 176.600 -0.001 0.000 1.076 99 K CA -0.669 55.617 56.287 -0.002 0.000 0.884 99 K CB 1.816 34.315 32.500 -0.001 0.000 1.394 99 K HN 0.766 nan 8.250 nan 0.000 0.476 100 T N -0.333 114.221 114.554 -0.001 0.000 2.884 100 T HA 0.835 5.185 4.350 -0.000 0.000 0.277 100 T C -0.047 174.653 174.700 -0.000 0.000 0.976 100 T CA -0.098 62.001 62.100 -0.001 0.000 0.956 100 T CB 0.639 69.506 68.868 -0.001 0.000 1.113 100 T HN 0.595 nan 8.240 nan 0.000 0.554 101 V N 0.000 119.914 119.914 -0.000 0.000 2.409 101 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 101 V CA 0.000 nan 62.300 nan 0.000 1.235 101 V CB 0.000 nan 31.823 nan 0.000 1.184 101 V HN 0.000 nan 8.190 nan 0.000 0.556