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 2fjg_1_W DATA FIRST_RESID 14 DATA SEQUENCE VVKFMDVYQR SYcHPIETLV DIFQEYPDEI EYIFKPSCVP LMRcGGCcND DATA SEQUENCE EGLEcVPTEE SNITMQIMRI KPHQGQHIGE MSFLQHNKcE cRPK 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 14 V HA 0.000 nan 4.120 nan 0.000 0.244 14 V C 0.000 176.117 176.094 0.038 0.000 1.182 14 V CA 0.000 62.318 62.300 0.030 0.000 1.235 14 V CB 0.000 31.840 31.823 0.029 0.000 1.184 15 V N 4.882 124.822 119.914 0.044 0.000 2.479 15 V HA 0.215 4.335 4.120 -0.000 0.000 0.281 15 V C 0.740 176.878 176.094 0.073 0.000 1.031 15 V CA -0.270 62.060 62.300 0.051 0.000 1.038 15 V CB 0.597 32.449 31.823 0.049 0.000 0.981 15 V HN 0.775 nan 8.190 nan 0.000 0.478 16 K N 3.289 123.733 120.400 0.074 0.000 2.295 16 K HA 0.151 4.470 4.320 -0.000 0.000 0.270 16 K C 0.842 177.536 176.600 0.156 0.000 1.011 16 K CA -0.395 55.956 56.287 0.106 0.000 0.953 16 K CB 0.466 33.015 32.500 0.081 0.000 0.956 16 K HN 0.548 nan 8.250 nan 0.000 0.477 17 F N 2.785 122.757 119.950 0.036 0.000 2.045 17 F HA -0.342 4.185 4.527 -0.000 0.000 0.297 17 F C 1.746 177.591 175.800 0.076 0.000 1.114 17 F CA 1.971 60.003 58.000 0.053 0.000 1.207 17 F CB -0.102 38.917 39.000 0.031 0.000 0.964 17 F HN 0.501 nan 8.300 nan 0.000 0.486 18 M N 0.065 119.598 119.600 -0.111 0.000 2.279 18 M HA -0.173 4.307 4.480 -0.000 0.000 0.264 18 M C 1.835 178.069 176.300 -0.110 0.000 1.062 18 M CA 1.284 56.440 55.300 -0.240 0.000 1.099 18 M CB -1.478 31.056 32.600 -0.109 0.000 1.394 18 M HN 0.179 nan 8.290 nan 0.000 0.426 19 D N 0.467 120.848 120.400 -0.031 0.000 2.088 19 D HA -0.119 4.521 4.640 -0.000 0.000 0.191 19 D C 2.234 178.535 176.300 0.001 0.000 0.992 19 D CA 1.413 55.413 54.000 0.000 0.000 0.831 19 D CB -0.385 40.429 40.800 0.023 0.000 0.973 19 D HN 0.169 nan 8.370 nan 0.000 0.447 20 V N 0.605 120.523 119.914 0.007 0.000 2.250 20 V HA -0.312 3.808 4.120 -0.000 0.000 0.250 20 V C 2.301 178.382 176.094 -0.022 0.000 1.060 20 V CA 1.821 64.127 62.300 0.010 0.000 1.030 20 V CB -0.956 30.896 31.823 0.049 0.000 0.643 20 V HN 0.201 nan 8.190 nan 0.000 0.445 21 Y N 0.758 120.914 120.300 -0.239 0.000 2.097 21 Y HA -0.297 4.253 4.550 -0.000 0.000 0.282 21 Y C 2.886 178.703 175.900 -0.139 0.000 1.152 21 Y CA 2.272 60.215 58.100 -0.261 0.000 1.136 21 Y CB -0.210 37.916 38.460 -0.557 0.000 0.975 21 Y HN 0.262 nan 8.280 nan 0.000 0.498 22 Q N -0.311 119.549 119.800 0.100 0.000 2.096 22 Q HA -0.227 4.113 4.340 -0.000 0.000 0.204 22 Q C 2.163 178.204 176.000 0.069 0.000 0.982 22 Q CA 1.781 57.629 55.803 0.075 0.000 0.850 22 Q CB -0.240 28.520 28.738 0.038 0.000 0.901 22 Q HN 0.503 nan 8.270 nan 0.000 0.422 23 R N -0.057 120.480 120.500 0.061 0.000 2.236 23 R HA 0.002 4.342 4.340 -0.000 0.000 0.208 23 R C 2.229 178.574 176.300 0.075 0.000 1.036 23 R CA 1.116 57.289 56.100 0.120 0.000 1.001 23 R CB 0.025 30.380 30.300 0.091 0.000 0.896 23 R HN 0.145 nan 8.270 nan 0.000 0.464 24 S N -0.526 115.142 115.700 -0.052 0.000 2.503 24 S HA -0.017 4.453 4.470 -0.000 0.000 0.215 24 S C 0.405 174.847 174.600 -0.263 0.000 1.003 24 S CA -0.577 57.544 58.200 -0.132 0.000 0.910 24 S CB 0.058 63.185 63.200 -0.121 0.000 0.790 24 S HN 0.295 nan 8.310 nan 0.000 0.514 25 Y N 2.025 122.088 120.300 -0.395 0.000 2.359 25 Y HA 0.337 4.887 4.550 -0.000 0.000 0.330 25 Y C 0.685 176.307 175.900 -0.462 0.000 1.143 25 Y CA -1.059 56.815 58.100 -0.376 0.000 1.318 25 Y CB 0.501 38.800 38.460 -0.268 0.000 1.234 25 Y HN 0.279 nan 8.280 nan 0.000 0.522 26 c N 9.450 127.514 118.600 -0.894 0.000 0.941 26 c HA -0.110 4.460 4.570 -0.000 0.000 0.522 26 c C 0.055 173.975 174.090 -0.283 0.000 1.280 26 c CA 0.929 56.886 56.329 -0.619 0.000 1.905 26 c CB -2.816 39.255 42.510 -0.731 0.000 3.415 26 c HN 0.995 nan 8.230 nan 0.000 0.588 27 H N 3.731 122.765 119.070 -0.059 0.000 2.931 27 H HA 0.663 5.219 4.556 -0.000 0.000 0.331 27 H C -3.040 172.286 175.328 -0.004 0.000 1.273 27 H CA -2.435 53.616 56.048 0.004 0.000 1.171 27 H CB 1.004 30.785 29.762 0.031 0.000 1.898 27 H HN 0.195 nan 8.280 nan 0.000 0.562 28 P HA 0.244 nan 4.420 nan 0.000 0.282 28 P C -0.744 176.529 177.300 -0.045 0.000 1.262 28 P CA -0.021 63.124 63.100 0.075 0.000 0.773 28 P CB 0.794 32.531 31.700 0.061 0.000 0.879 29 I N 0.991 121.545 120.570 -0.027 0.000 2.647 29 I HA 0.269 4.439 4.170 -0.000 0.000 0.295 29 I C 0.068 176.149 176.117 -0.060 0.000 1.078 29 I CA -1.170 60.076 61.300 -0.090 0.000 1.048 29 I CB 1.933 39.910 38.000 -0.038 0.000 1.239 29 I HN 0.189 nan 8.210 nan 0.000 0.421 30 E N 3.933 124.093 120.200 -0.067 0.000 2.465 30 E HA 0.124 4.474 4.350 -0.000 0.000 0.260 30 E C -1.137 175.432 176.600 -0.052 0.000 0.980 30 E CA 0.651 57.018 56.400 -0.055 0.000 0.927 30 E CB 0.690 30.359 29.700 -0.052 0.000 0.934 30 E HN 0.488 nan 8.360 nan 0.000 0.459 31 T N 4.298 118.817 114.554 -0.059 0.000 2.991 31 T HA 0.291 4.641 4.350 -0.000 0.000 0.303 31 T C -0.313 174.346 174.700 -0.070 0.000 1.015 31 T CA -0.671 61.393 62.100 -0.060 0.000 1.007 31 T CB 0.591 69.417 68.868 -0.070 0.000 1.034 31 T HN 0.297 nan 8.240 nan 0.000 0.446 32 L N 3.390 124.578 121.223 -0.060 0.000 2.278 32 L HA 0.576 4.916 4.340 -0.000 0.000 0.287 32 L C -0.367 176.466 176.870 -0.062 0.000 1.072 32 L CA -0.729 54.072 54.840 -0.065 0.000 0.819 32 L CB 0.587 42.617 42.059 -0.049 0.000 1.176 32 L HN 0.318 nan 8.230 nan 0.000 0.435 33 V N 2.080 121.943 119.914 -0.084 0.000 2.495 33 V HA 0.190 4.310 4.120 -0.000 0.000 0.298 33 V C -0.258 175.804 176.094 -0.054 0.000 1.031 33 V CA -0.759 61.502 62.300 -0.065 0.000 0.871 33 V CB 2.175 33.949 31.823 -0.082 0.000 0.988 33 V HN 0.632 nan 8.190 nan 0.000 0.432 34 D N 2.473 122.877 120.400 0.007 0.000 2.390 34 D HA 0.249 4.889 4.640 -0.000 0.000 0.249 34 D C 1.059 177.418 176.300 0.098 0.000 1.144 34 D CA 0.112 54.148 54.000 0.061 0.000 0.880 34 D CB 1.002 41.860 40.800 0.096 0.000 1.182 34 D HN 0.451 nan 8.370 nan 0.000 0.451 35 I N 2.943 123.571 120.570 0.097 0.000 2.226 35 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 35 I C 1.806 178.033 176.117 0.184 0.000 1.100 35 I CA 0.659 62.013 61.300 0.090 0.000 1.374 35 I CB -0.221 37.704 38.000 -0.126 0.000 1.057 35 I HN 0.529 nan 8.210 nan 0.000 0.413 36 F N 1.226 121.259 119.950 0.138 0.000 2.147 36 F HA -0.311 4.216 4.527 -0.000 0.000 0.301 36 F C 2.653 178.543 175.800 0.150 0.000 1.084 36 F CA 1.799 59.916 58.000 0.194 0.000 1.268 36 F CB -0.293 38.818 39.000 0.184 0.000 1.009 36 F HN 0.141 nan 8.300 nan 0.000 0.486 37 Q N -0.680 119.298 119.800 0.296 0.000 2.245 37 Q HA -0.122 4.218 4.340 -0.000 0.000 0.201 37 Q C 1.762 177.841 176.000 0.131 0.000 0.955 37 Q CA 0.842 56.757 55.803 0.187 0.000 0.870 37 Q CB -0.057 28.761 28.738 0.134 0.000 0.945 37 Q HN 0.412 nan 8.270 nan 0.000 0.461 38 E N -0.475 119.828 120.200 0.172 0.000 2.371 38 E HA -0.040 4.310 4.350 -0.000 0.000 0.194 38 E C -0.243 176.378 176.600 0.035 0.000 1.012 38 E CA 0.635 57.125 56.400 0.150 0.000 0.860 38 E CB 0.394 30.306 29.700 0.354 0.000 0.811 38 E HN 0.309 nan 8.360 nan 0.000 0.502 39 Y N -0.423 119.844 120.300 -0.056 0.000 2.516 39 Y HA 0.228 4.778 4.550 -0.000 0.000 0.329 39 Y C -1.962 173.847 175.900 -0.152 0.000 1.095 39 Y CA -1.820 56.201 58.100 -0.132 0.000 1.213 39 Y CB 1.561 39.884 38.460 -0.228 0.000 1.109 39 Y HN -0.041 nan 8.280 nan 0.000 0.630 40 P HA -0.103 nan 4.420 nan 0.000 0.229 40 P C 1.102 178.403 177.300 0.002 0.000 1.160 40 P CA 1.324 64.451 63.100 0.044 0.000 0.777 40 P CB 0.350 32.095 31.700 0.076 0.000 0.814 41 D N -0.117 120.271 120.400 -0.019 0.000 2.371 41 D HA -0.121 4.519 4.640 -0.000 0.000 0.221 41 D C 0.321 176.591 176.300 -0.050 0.000 0.986 41 D CA 0.601 54.590 54.000 -0.018 0.000 0.899 41 D CB -0.336 40.453 40.800 -0.019 0.000 0.902 41 D HN 0.241 nan 8.370 nan 0.000 0.530 42 E N 0.516 120.633 120.200 -0.137 0.000 2.674 42 E HA 0.169 4.519 4.350 -0.000 0.000 0.240 42 E C 0.857 177.333 176.600 -0.206 0.000 1.213 42 E CA -0.314 55.971 56.400 -0.192 0.000 1.357 42 E CB 0.456 30.029 29.700 -0.212 0.000 1.467 42 E HN 0.366 nan 8.360 nan 0.000 0.448 43 I N -2.193 118.383 120.570 0.010 0.000 3.030 43 I HA -0.009 4.161 4.170 -0.000 0.000 0.270 43 I C 1.407 177.696 176.117 0.287 0.000 1.211 43 I CA 0.723 62.185 61.300 0.271 0.000 1.479 43 I CB 0.126 38.312 38.000 0.310 0.000 1.105 43 I HN -0.047 nan 8.210 nan 0.000 0.447 44 E N 0.602 120.940 120.200 0.230 0.000 2.160 44 E HA -0.121 4.229 4.350 -0.000 0.000 0.195 44 E C -0.046 176.629 176.600 0.125 0.000 0.991 44 E CA 1.158 57.666 56.400 0.180 0.000 0.810 44 E CB -0.543 29.281 29.700 0.207 0.000 0.742 44 E HN 0.546 nan 8.360 nan 0.000 0.466 45 Y N -0.345 119.880 120.300 -0.126 0.000 2.354 45 Y HA 0.462 5.012 4.550 -0.000 0.000 0.322 45 Y C 0.407 176.142 175.900 -0.275 0.000 1.253 45 Y CA -1.311 56.594 58.100 -0.325 0.000 1.272 45 Y CB 0.665 38.731 38.460 -0.657 0.000 1.255 45 Y HN -0.164 nan 8.280 nan 0.000 0.500 46 I N 1.623 122.057 120.570 -0.227 0.000 2.646 46 I HA 0.388 4.558 4.170 -0.000 0.000 0.299 46 I C -1.244 174.660 176.117 -0.355 0.000 1.036 46 I CA -0.645 60.585 61.300 -0.117 0.000 1.074 46 I CB 1.590 39.580 38.000 -0.017 0.000 1.258 46 I HN 0.335 nan 8.210 nan 0.000 0.430 47 F N 4.384 124.463 119.950 0.215 0.000 2.522 47 F HA 0.557 5.084 4.527 -0.000 0.000 0.324 47 F C -0.079 175.780 175.800 0.098 0.000 1.077 47 F CA -0.862 57.222 58.000 0.141 0.000 0.944 47 F CB 1.496 40.573 39.000 0.130 0.000 1.175 47 F HN 0.077 nan 8.300 nan 0.000 0.468 48 K N 3.263 123.812 120.400 0.248 0.000 2.426 48 K HA 0.420 4.740 4.320 -0.000 0.000 0.254 48 K C -2.840 173.837 176.600 0.128 0.000 0.936 48 K CA -1.960 54.416 56.287 0.149 0.000 0.801 48 K CB 2.096 34.650 32.500 0.091 0.000 1.139 48 K HN 0.234 nan 8.250 nan 0.000 0.424 49 P HA 0.027 nan 4.420 nan 0.000 0.272 49 P C 0.620 177.991 177.300 0.119 0.000 1.240 49 P CA -0.162 62.982 63.100 0.074 0.000 0.791 49 P CB 0.633 32.348 31.700 0.025 0.000 0.978 50 S N -0.476 115.297 115.700 0.121 0.000 2.522 50 S HA 0.020 4.490 4.470 -0.000 0.000 0.227 50 S C 1.007 175.672 174.600 0.108 0.000 0.986 50 S CA 0.137 58.443 58.200 0.177 0.000 0.929 50 S CB -1.245 62.046 63.200 0.151 0.000 0.769 50 S HN 0.735 nan 8.310 nan 0.000 0.529 51 C N 0.002 119.316 119.300 0.024 0.000 3.080 51 C HA 0.957 5.417 4.460 -0.000 0.000 0.307 51 C C -0.502 174.410 174.990 -0.130 0.000 1.311 51 C CA -0.643 58.344 59.018 -0.051 0.000 1.533 51 C CB 1.239 28.959 27.740 -0.033 0.000 1.970 51 C HN 0.569 nan 8.230 nan 0.000 0.467 52 V N -2.598 117.182 119.914 -0.223 0.000 3.040 52 V HA 0.912 5.032 4.120 -0.000 0.000 0.312 52 V C -2.977 172.988 176.094 -0.215 0.000 1.115 52 V CA -1.982 60.148 62.300 -0.284 0.000 0.998 52 V CB 1.904 33.373 31.823 -0.589 0.000 1.042 52 V HN 0.914 nan 8.190 nan 0.000 0.433 53 P HA 0.564 nan 4.420 nan 0.000 0.292 53 P C -1.186 176.045 177.300 -0.115 0.000 1.326 53 P CA -0.136 62.894 63.100 -0.115 0.000 0.787 53 P CB 1.000 32.653 31.700 -0.079 0.000 0.903 54 L N 3.714 124.876 121.223 -0.102 0.000 2.381 54 L HA 0.507 4.847 4.340 -0.000 0.000 0.268 54 L C 0.485 177.326 176.870 -0.047 0.000 0.997 54 L CA -1.204 53.596 54.840 -0.068 0.000 0.818 54 L CB 2.032 44.047 42.059 -0.074 0.000 1.310 54 L HN 0.145 nan 8.230 nan 0.000 0.416 55 M N 3.616 123.208 119.600 -0.013 0.000 2.251 55 M HA 0.290 4.770 4.480 -0.000 0.000 0.346 55 M C -0.339 175.956 176.300 -0.008 0.000 1.499 55 M CA 0.438 55.736 55.300 -0.003 0.000 1.128 55 M CB -0.153 32.463 32.600 0.026 0.000 1.809 55 M HN 0.421 nan 8.290 nan 0.000 0.464 56 R N 1.423 121.879 120.500 -0.073 0.000 2.725 56 R HA 0.430 4.770 4.340 -0.000 0.000 0.277 56 R C -1.170 175.054 176.300 -0.126 0.000 0.987 56 R CA -0.578 55.383 56.100 -0.232 0.000 0.901 56 R CB 1.824 31.963 30.300 -0.267 0.000 1.207 56 R HN 0.673 nan 8.270 nan 0.000 0.463 57 c N 1.443 119.955 118.600 -0.147 0.000 2.634 57 c HA 0.554 5.124 4.570 -0.000 0.000 0.418 57 c C 1.191 175.255 174.090 -0.043 0.000 1.373 57 c CA 0.255 56.578 56.329 -0.010 0.000 1.756 57 c CB -0.379 42.161 42.510 0.051 0.000 2.589 57 c HN 0.834 nan 8.230 nan 0.000 0.602 58 G N 1.094 109.893 108.800 -0.002 0.000 2.649 58 G HA2 0.803 4.763 3.960 -0.000 0.000 0.290 58 G HA3 0.803 4.763 3.960 -0.000 0.000 0.290 58 G C -0.566 174.287 174.900 -0.077 0.000 1.426 58 G CA 0.435 45.516 45.100 -0.032 0.000 0.794 58 G HN 1.642 nan 8.290 nan 0.000 0.483 59 G N -2.055 106.677 108.800 -0.113 0.000 2.483 59 G HA2 0.381 4.341 3.960 -0.000 0.000 0.521 59 G HA3 0.381 4.341 3.960 -0.000 0.000 0.521 59 G C -0.019 174.747 174.900 -0.223 0.000 1.278 59 G CA -0.007 44.981 45.100 -0.186 0.000 0.965 59 G HN 2.151 nan 8.290 nan 0.000 0.504 60 C N -1.498 117.644 119.300 -0.263 0.000 2.376 60 C HA 0.674 5.133 4.460 -0.000 0.000 0.335 60 C C 1.672 176.456 174.990 -0.344 0.000 1.229 60 C CA -0.204 58.675 59.018 -0.233 0.000 1.867 60 C CB 0.509 28.151 27.740 -0.163 0.000 2.319 60 C HN 0.999 nan 8.230 nan 0.000 0.515 61 c N 1.950 120.396 118.600 -0.255 0.000 2.618 61 c HA 0.081 4.651 4.570 -0.000 0.000 0.264 61 c C 1.579 175.664 174.090 -0.009 0.000 1.334 61 c CA 0.333 56.533 56.329 -0.215 0.000 1.731 61 c CB -2.054 40.374 42.510 -0.136 0.000 1.852 61 c HN 1.037 nan 8.230 nan 0.000 0.566 62 N N 0.790 119.469 118.700 -0.036 0.000 2.857 62 N HA -0.180 4.560 4.740 -0.000 0.000 0.242 62 N C 0.019 175.562 175.510 0.054 0.000 0.983 62 N CA 1.980 55.036 53.050 0.010 0.000 0.934 62 N CB -0.802 37.698 38.487 0.022 0.000 1.115 62 N HN 0.557 nan 8.380 nan 0.000 0.593 63 D N -0.429 119.996 120.400 0.041 0.000 3.206 63 D HA 0.100 4.740 4.640 -0.000 0.000 0.267 63 D C 1.532 177.848 176.300 0.027 0.000 1.506 63 D CA 1.556 55.587 54.000 0.052 0.000 1.173 63 D CB 0.258 41.101 40.800 0.072 0.000 1.141 63 D HN 0.387 nan 8.370 nan 0.000 0.350 64 E N -1.706 118.500 120.200 0.010 0.000 2.210 64 E HA 0.055 4.405 4.350 -0.000 0.000 0.287 64 E C 1.509 178.107 176.600 -0.003 0.000 1.062 64 E CA 0.677 57.079 56.400 0.004 0.000 2.172 64 E CB -1.027 28.680 29.700 0.012 0.000 2.542 64 E HN 0.143 nan 8.360 nan 0.000 1.153 65 G N 1.720 110.521 108.800 0.001 0.000 2.939 65 G HA2 0.344 4.304 3.960 -0.000 0.000 0.210 65 G HA3 0.344 4.304 3.960 -0.000 0.000 0.210 65 G C 0.645 175.543 174.900 -0.004 0.000 1.160 65 G CA -0.201 44.898 45.100 -0.002 0.000 0.770 65 G HN 0.072 nan 8.290 nan 0.000 0.543 66 L N 0.627 121.850 121.223 -0.001 0.000 2.517 66 L HA 0.128 4.468 4.340 -0.000 0.000 0.294 66 L C 0.387 177.242 176.870 -0.024 0.000 1.264 66 L CA 0.838 55.674 54.840 -0.006 0.000 0.839 66 L CB 0.547 42.608 42.059 0.004 0.000 1.098 66 L HN 0.368 nan 8.230 nan 0.000 0.525 67 E N 1.598 121.778 120.200 -0.032 0.000 2.335 67 E HA 0.138 4.488 4.350 -0.000 0.000 0.280 67 E C -1.726 174.838 176.600 -0.059 0.000 0.918 67 E CA -0.835 55.539 56.400 -0.043 0.000 0.765 67 E CB 1.903 31.588 29.700 -0.024 0.000 1.218 67 E HN 0.604 nan 8.360 nan 0.000 0.425 68 c N 5.877 124.428 118.600 -0.083 0.000 2.192 68 c HA 0.572 5.142 4.570 -0.000 0.000 0.337 68 c C -0.083 173.985 174.090 -0.038 0.000 1.103 68 c CA -0.108 56.162 56.329 -0.099 0.000 1.581 68 c CB -1.666 40.750 42.510 -0.156 0.000 2.070 68 c HN 0.419 nan 8.230 nan 0.000 0.485 69 V N 4.766 124.675 119.914 -0.007 0.000 2.919 69 V HA 0.799 4.919 4.120 -0.000 0.000 0.316 69 V C -2.454 173.681 176.094 0.068 0.000 1.077 69 V CA -2.256 60.069 62.300 0.041 0.000 0.977 69 V CB 1.721 33.560 31.823 0.026 0.000 1.039 69 V HN 0.628 nan 8.190 nan 0.000 0.441 70 P HA 0.293 nan 4.420 nan 0.000 0.276 70 P C 0.083 177.363 177.300 -0.033 0.000 1.244 70 P CA 0.138 63.257 63.100 0.033 0.000 0.801 70 P CB 1.434 33.008 31.700 -0.209 0.000 1.006 71 T N -3.059 111.469 114.554 -0.043 0.000 3.144 71 T HA 0.312 4.662 4.350 -0.000 0.000 0.290 71 T C 0.053 174.721 174.700 -0.053 0.000 0.966 71 T CA -0.191 61.887 62.100 -0.037 0.000 0.907 71 T CB 0.123 68.985 68.868 -0.009 0.000 1.152 71 T HN 0.457 nan 8.240 nan 0.000 0.532 72 E N 0.604 120.751 120.200 -0.088 0.000 2.397 72 E HA 0.307 4.657 4.350 -0.000 0.000 0.293 72 E C -1.646 174.874 176.600 -0.134 0.000 0.930 72 E CA -0.384 55.968 56.400 -0.081 0.000 0.793 72 E CB 2.160 31.838 29.700 -0.038 0.000 1.259 72 E HN 0.457 nan 8.360 nan 0.000 0.406 73 E N 0.985 121.110 120.200 -0.125 0.000 2.343 73 E HA 0.629 4.979 4.350 -0.000 0.000 0.270 73 E C -1.192 175.374 176.600 -0.056 0.000 0.895 73 E CA -0.909 55.408 56.400 -0.138 0.000 0.767 73 E CB 2.239 31.822 29.700 -0.195 0.000 1.248 73 E HN 0.406 nan 8.360 nan 0.000 0.440 74 S N 0.991 116.678 115.700 -0.021 0.000 2.595 74 S HA 0.490 4.960 4.470 -0.000 0.000 0.281 74 S C -0.756 173.859 174.600 0.026 0.000 1.117 74 S CA -1.133 57.068 58.200 0.002 0.000 0.873 74 S CB 1.186 64.392 63.200 0.010 0.000 1.108 74 S HN 0.443 nan 8.310 nan 0.000 0.477 75 N N 0.220 118.935 118.700 0.024 0.000 2.509 75 N HA 0.681 5.421 4.740 -0.000 0.000 0.287 75 N C -1.048 174.495 175.510 0.055 0.000 1.121 75 N CA -0.525 52.550 53.050 0.041 0.000 0.977 75 N CB 1.177 39.673 38.487 0.016 0.000 1.167 75 N HN 0.690 nan 8.380 nan 0.000 0.476 76 I N 0.158 120.783 120.570 0.092 0.000 2.608 76 I HA 0.377 4.547 4.170 -0.000 0.000 0.295 76 I C -0.997 175.196 176.117 0.127 0.000 1.049 76 I CA -0.350 61.009 61.300 0.098 0.000 1.063 76 I CB 1.765 39.828 38.000 0.106 0.000 1.248 76 I HN 0.355 nan 8.210 nan 0.000 0.424 77 T N 8.194 122.800 114.554 0.087 0.000 2.756 77 T HA 0.523 4.873 4.350 -0.000 0.000 0.290 77 T C -0.395 174.363 174.700 0.096 0.000 0.985 77 T CA -0.304 61.839 62.100 0.072 0.000 0.955 77 T CB 0.747 69.629 68.868 0.024 0.000 0.930 77 T HN 0.461 nan 8.240 nan 0.000 0.451 78 M N 2.484 122.175 119.600 0.152 0.000 2.508 78 M HA 0.363 4.843 4.480 -0.000 0.000 0.327 78 M C -0.078 176.273 176.300 0.084 0.000 1.160 78 M CA -0.744 54.636 55.300 0.134 0.000 0.980 78 M CB 2.161 34.884 32.600 0.204 0.000 1.693 78 M HN 0.425 nan 8.290 nan 0.000 0.452 79 Q N 3.077 122.904 119.800 0.045 0.000 2.307 79 Q HA 0.440 4.780 4.340 -0.000 0.000 0.259 79 Q C -1.168 174.847 176.000 0.025 0.000 0.998 79 Q CA 0.064 55.877 55.803 0.017 0.000 0.923 79 Q CB 0.851 29.589 28.738 0.001 0.000 1.196 79 Q HN 0.393 nan 8.270 nan 0.000 0.416 80 I N 2.788 123.373 120.570 0.025 0.000 2.647 80 I HA 0.293 4.463 4.170 -0.000 0.000 0.295 80 I C -0.332 175.833 176.117 0.080 0.000 1.078 80 I CA -0.947 60.392 61.300 0.065 0.000 1.048 80 I CB 1.809 39.855 38.000 0.076 0.000 1.239 80 I HN 0.691 nan 8.210 nan 0.000 0.421 81 M N 5.742 125.412 119.600 0.116 0.000 2.105 81 M HA 0.344 4.824 4.480 -0.000 0.000 0.350 81 M C -0.472 175.945 176.300 0.196 0.000 1.308 81 M CA 0.042 55.401 55.300 0.099 0.000 1.108 81 M CB 0.195 32.836 32.600 0.068 0.000 1.622 81 M HN 0.393 nan 8.290 nan 0.000 0.468 82 R N 5.601 126.207 120.500 0.177 0.000 2.202 82 R HA 0.534 4.873 4.340 -0.000 0.000 0.334 82 R C -1.175 175.146 176.300 0.035 0.000 1.036 82 R CA -0.112 56.107 56.100 0.198 0.000 0.878 82 R CB 0.650 31.178 30.300 0.380 0.000 1.067 82 R HN 0.725 nan 8.270 nan 0.000 0.457 83 I N 2.945 123.455 120.570 -0.101 0.000 2.378 83 I HA 0.231 4.401 4.170 -0.000 0.000 0.291 83 I C 0.027 175.975 176.117 -0.282 0.000 0.992 83 I CA -0.572 60.647 61.300 -0.135 0.000 1.154 83 I CB 1.667 39.623 38.000 -0.073 0.000 1.315 83 I HN 0.303 nan 8.210 nan 0.000 0.448 84 K N 7.623 127.847 120.400 -0.293 0.000 2.263 84 K HA 0.345 4.665 4.320 -0.000 0.000 0.282 84 K C -2.429 174.070 176.600 -0.169 0.000 1.089 84 K CA -1.668 54.418 56.287 -0.334 0.000 0.907 84 K CB 0.743 33.047 32.500 -0.326 0.000 1.148 84 K HN 0.183 nan 8.250 nan 0.000 0.470 85 P HA -0.102 nan 4.420 nan 0.000 0.262 85 P C -0.686 176.593 177.300 -0.035 0.000 1.182 85 P CA 0.707 63.769 63.100 -0.063 0.000 0.761 85 P CB 0.179 31.782 31.700 -0.163 0.000 0.795 86 H N -0.022 119.017 119.070 -0.051 0.000 3.612 86 H HA -0.260 4.296 4.556 -0.000 0.000 0.212 86 H C 0.702 176.004 175.328 -0.043 0.000 1.041 86 H CA 0.853 56.877 56.048 -0.040 0.000 1.205 86 H CB -1.282 28.461 29.762 -0.032 0.000 1.159 86 H HN 0.589 nan 8.280 nan 0.000 0.323 87 Q N -0.064 119.765 119.800 0.048 0.000 2.586 87 Q HA 0.377 4.717 4.340 -0.000 0.000 0.243 87 Q C 1.162 177.153 176.000 -0.014 0.000 0.846 87 Q CA 0.554 56.358 55.803 0.001 0.000 0.959 87 Q CB 2.159 30.873 28.738 -0.040 0.000 1.227 87 Q HN 0.343 nan 8.270 nan 0.000 0.611 88 G N 0.845 109.627 108.800 -0.030 0.000 2.466 88 G HA2 0.410 4.370 3.960 -0.000 0.000 0.291 88 G HA3 0.410 4.370 3.960 -0.000 0.000 0.291 88 G C -2.145 172.742 174.900 -0.022 0.000 1.460 88 G CA -0.675 44.412 45.100 -0.022 0.000 0.791 88 G HN 0.049 nan 8.290 nan 0.000 0.505 89 Q N -0.271 119.540 119.800 0.017 0.000 2.309 89 Q HA 0.647 4.987 4.340 -0.000 0.000 0.273 89 Q C -1.998 174.077 176.000 0.125 0.000 1.040 89 Q CA -1.029 54.800 55.803 0.042 0.000 0.834 89 Q CB 2.574 31.329 28.738 0.028 0.000 1.345 89 Q HN 0.748 nan 8.270 nan 0.000 0.414 90 H N 3.508 122.590 119.070 0.021 0.000 2.894 90 H HA 0.434 4.990 4.556 -0.000 0.000 0.367 90 H C -1.252 174.113 175.328 0.062 0.000 1.144 90 H CA -0.801 55.269 56.048 0.037 0.000 1.180 90 H CB 1.695 31.480 29.762 0.037 0.000 1.758 90 H HN 0.784 nan 8.280 nan 0.000 0.541 91 I N 4.185 124.381 120.570 -0.623 0.000 2.337 91 I HA 0.227 4.397 4.170 -0.000 0.000 0.291 91 I C 0.899 176.567 176.117 -0.749 0.000 1.046 91 I CA 0.153 61.169 61.300 -0.472 0.000 1.324 91 I CB 0.886 38.740 38.000 -0.244 0.000 1.409 91 I HN 0.553 nan 8.210 nan 0.000 0.494 92 G N 5.248 113.857 108.800 -0.319 0.000 3.013 92 G HA2 0.528 4.488 3.960 -0.000 0.000 0.278 92 G HA3 0.528 4.488 3.960 -0.000 0.000 0.278 92 G C -1.112 173.754 174.900 -0.057 0.000 1.353 92 G CA -0.489 44.537 45.100 -0.124 0.000 1.043 92 G HN 0.546 nan 8.290 nan 0.000 0.523 93 E N -0.108 120.074 120.200 -0.030 0.000 2.166 93 E HA 0.481 4.831 4.350 -0.000 0.000 0.275 93 E C -0.555 175.986 176.600 -0.099 0.000 0.941 93 E CA -0.163 56.214 56.400 -0.040 0.000 0.784 93 E CB 1.893 31.581 29.700 -0.020 0.000 1.115 93 E HN 0.274 nan 8.360 nan 0.000 0.399 94 M N 1.393 120.904 119.600 -0.149 0.000 2.464 94 M HA 0.333 4.813 4.480 -0.000 0.000 0.308 94 M C -0.424 175.629 176.300 -0.412 0.000 1.127 94 M CA -0.796 54.282 55.300 -0.371 0.000 0.913 94 M CB 2.353 34.579 32.600 -0.624 0.000 1.689 94 M HN 0.287 nan 8.290 nan 0.000 0.445 95 S N 1.463 116.895 115.700 -0.447 0.000 2.525 95 S HA 0.846 5.316 4.470 -0.000 0.000 0.290 95 S C -1.514 172.764 174.600 -0.537 0.000 1.152 95 S CA -0.448 57.567 58.200 -0.309 0.000 1.072 95 S CB 0.602 63.729 63.200 -0.122 0.000 1.027 95 S HN 0.459 nan 8.310 nan 0.000 0.500 96 F N 2.649 122.638 119.950 0.065 0.000 2.565 96 F HA 0.496 5.023 4.527 -0.000 0.000 0.313 96 F C -0.338 175.488 175.800 0.043 0.000 1.091 96 F CA -0.965 57.074 58.000 0.065 0.000 0.915 96 F CB 1.451 40.477 39.000 0.044 0.000 1.208 96 F HN 0.408 nan 8.300 nan 0.000 0.453 97 L N 3.201 124.556 121.223 0.221 0.000 2.416 97 L HA 0.318 4.658 4.340 -0.000 0.000 0.272 97 L C -0.369 176.626 176.870 0.208 0.000 1.161 97 L CA 0.559 55.495 54.840 0.161 0.000 0.845 97 L CB 0.395 42.538 42.059 0.140 0.000 1.119 97 L HN 0.640 nan 8.230 nan 0.000 0.464 98 Q N 3.139 123.052 119.800 0.189 0.000 2.496 98 Q HA 0.449 4.789 4.340 -0.000 0.000 0.286 98 Q C -1.374 174.779 176.000 0.254 0.000 1.103 98 Q CA -0.881 55.055 55.803 0.221 0.000 0.813 98 Q CB 2.243 31.053 28.738 0.121 0.000 1.444 98 Q HN 0.613 nan 8.270 nan 0.000 0.443 99 H N 1.392 120.470 119.070 0.014 0.000 2.727 99 H HA 0.269 4.825 4.556 -0.000 0.000 0.330 99 H C -0.235 175.099 175.328 0.011 0.000 0.986 99 H CA -0.518 55.536 56.048 0.011 0.000 1.251 99 H CB 1.318 31.086 29.762 0.010 0.000 1.493 99 H HN 0.583 nan 8.280 nan 0.000 0.515 100 N N 2.041 120.767 118.700 0.043 0.000 2.439 100 N HA 0.009 4.749 4.740 -0.000 0.000 0.176 100 N C -0.125 175.410 175.510 0.041 0.000 1.029 100 N CA 0.650 53.722 53.050 0.036 0.000 0.886 100 N CB 0.724 39.218 38.487 0.011 0.000 1.057 100 N HN 0.391 nan 8.380 nan 0.000 0.437 101 K N -0.446 119.973 120.400 0.031 0.000 2.426 101 K HA 0.570 4.890 4.320 -0.000 0.000 0.251 101 K C -1.177 175.455 176.600 0.054 0.000 0.941 101 K CA -0.401 55.912 56.287 0.044 0.000 0.808 101 K CB 2.667 35.184 32.500 0.028 0.000 1.265 101 K HN -0.071 nan 8.250 nan 0.000 0.432 102 c N 0.526 119.168 118.600 0.070 0.000 2.889 102 c HA 0.658 5.228 4.570 -0.000 0.000 0.307 102 c C -0.958 173.159 174.090 0.046 0.000 1.251 102 c CA -0.793 55.572 56.329 0.060 0.000 1.593 102 c CB 1.759 44.306 42.510 0.062 0.000 2.104 102 c HN 0.773 nan 8.230 nan 0.000 0.476 103 E N -0.536 119.677 120.200 0.021 0.000 2.392 103 E HA 0.332 4.681 4.350 -0.000 0.000 0.279 103 E C -1.719 174.875 176.600 -0.011 0.000 0.964 103 E CA -0.438 55.979 56.400 0.028 0.000 0.777 103 E CB 1.994 31.715 29.700 0.035 0.000 1.249 103 E HN 0.664 nan 8.360 nan 0.000 0.449 104 c N 2.219 120.824 118.600 0.007 0.000 2.246 104 c HA 0.433 5.003 4.570 -0.000 0.000 0.329 104 c C 0.145 174.243 174.090 0.013 0.000 1.221 104 c CA -0.342 55.975 56.329 -0.020 0.000 1.697 104 c CB -0.858 41.649 42.510 -0.005 0.000 2.312 104 c HN 0.359 nan 8.230 nan 0.000 0.509 105 R N 3.443 123.943 120.500 -0.001 0.000 2.637 105 R HA 0.426 4.766 4.340 -0.000 0.000 0.291 105 R C -2.742 173.561 176.300 0.004 0.000 0.963 105 R CA -1.613 54.491 56.100 0.007 0.000 0.901 105 R CB 1.682 31.985 30.300 0.006 0.000 1.160 105 R HN 0.359 nan 8.270 nan 0.000 0.457 106 P HA -0.021 nan 4.420 nan 0.000 0.266 106 P C -0.453 176.849 177.300 0.003 0.000 1.195 106 P CA 0.059 63.163 63.100 0.006 0.000 0.768 106 P CB 0.592 32.298 31.700 0.009 0.000 0.838 107 K N 0.000 120.401 120.400 0.001 0.000 2.780 107 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 107 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 107 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543