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 3mr8_1_J DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKT 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 0.000 176.599 176.600 -0.002 0.000 0.988 3 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 3 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 4 I N 2.476 123.045 120.570 -0.002 0.000 2.577 4 I HA 0.365 4.535 4.170 -0.000 0.000 0.300 4 I C -0.141 175.975 176.117 -0.002 0.000 0.990 4 I CA -0.349 60.950 61.300 -0.002 0.000 1.283 4 I CB 1.226 39.224 38.000 -0.002 0.000 1.411 4 I HN 0.179 nan 8.210 nan 0.000 0.515 5 R N 6.026 126.524 120.500 -0.003 0.000 2.575 5 R HA 0.673 5.013 4.340 -0.000 0.000 0.293 5 R C -1.235 175.063 176.300 -0.003 0.000 0.983 5 R CA -0.581 55.517 56.100 -0.003 0.000 0.887 5 R CB 2.178 32.476 30.300 -0.002 0.000 1.184 5 R HN 0.742 nan 8.270 nan 0.000 0.445 6 I N 0.983 121.551 120.570 -0.003 0.000 2.433 6 I HA 0.543 4.713 4.170 -0.000 0.000 0.292 6 I C -0.923 175.191 176.117 -0.005 0.000 1.001 6 I CA -0.960 60.337 61.300 -0.005 0.000 1.119 6 I CB 1.985 39.982 38.000 -0.005 0.000 1.289 6 I HN 0.271 nan 8.210 nan 0.000 0.438 7 K N 6.109 126.505 120.400 -0.007 0.000 2.159 7 K HA 0.538 4.858 4.320 -0.000 0.000 0.266 7 K C -1.065 175.528 176.600 -0.012 0.000 0.975 7 K CA -0.672 55.610 56.287 -0.008 0.000 0.865 7 K CB 2.337 34.831 32.500 -0.011 0.000 1.087 7 K HN 0.598 nan 8.250 nan 0.000 0.446 8 L N 4.014 125.231 121.223 -0.009 0.000 2.556 8 L HA 0.300 4.640 4.340 -0.000 0.000 0.243 8 L C 0.165 177.025 176.870 -0.016 0.000 1.331 8 L CA -0.112 54.719 54.840 -0.014 0.000 0.927 8 L CB 0.591 42.646 42.059 -0.007 0.000 1.219 8 L HN 0.304 nan 8.230 nan 0.000 0.490 9 R N 0.395 120.875 120.500 -0.034 0.000 2.641 9 R HA 0.753 5.093 4.340 -0.000 0.000 0.269 9 R C 0.402 176.644 176.300 -0.098 0.000 1.074 9 R CA -0.010 56.058 56.100 -0.054 0.000 1.133 9 R CB 0.848 31.102 30.300 -0.075 0.000 1.029 9 R HN 0.542 nan 8.270 nan 0.000 0.488 10 G N 0.270 108.994 108.800 -0.127 0.000 2.338 10 G HA2 0.207 4.167 3.960 -0.000 0.000 0.295 10 G HA3 0.207 4.167 3.960 -0.000 0.000 0.295 10 G C -0.687 174.141 174.900 -0.120 0.000 1.461 10 G CA -0.872 44.104 45.100 -0.208 0.000 0.817 10 G HN 0.444 nan 8.290 nan 0.000 0.556 11 F N -0.231 119.760 119.950 0.069 0.000 2.173 11 F HA 0.256 4.783 4.527 -0.000 0.000 0.271 11 F C 1.409 177.222 175.800 0.022 0.000 1.153 11 F CA 0.291 58.357 58.000 0.111 0.000 1.095 11 F CB 0.133 39.175 39.000 0.070 0.000 1.055 11 F HN 0.270 nan 8.300 nan 0.000 0.519 12 D N 0.640 121.151 120.400 0.185 0.000 2.472 12 D HA -0.081 4.559 4.640 -0.000 0.000 0.248 12 D C 1.180 177.346 176.300 -0.223 0.000 1.174 12 D CA 0.303 54.288 54.000 -0.025 0.000 0.883 12 D CB 0.290 41.071 40.800 -0.033 0.000 1.149 12 D HN 0.400 nan 8.370 nan 0.000 0.488 13 H N 3.557 122.351 119.070 -0.459 0.000 2.495 13 H HA 0.004 4.560 4.556 -0.000 0.000 0.287 13 H C 0.927 176.146 175.328 -0.181 0.000 1.033 13 H CA 0.684 56.449 56.048 -0.471 0.000 1.307 13 H CB 0.274 29.725 29.762 -0.518 0.000 1.401 13 H HN 0.358 nan 8.280 nan 0.000 0.555 14 K N 0.818 120.799 120.400 -0.699 0.000 2.057 14 K HA -0.078 4.242 4.320 -0.000 0.000 0.206 14 K C 2.474 178.954 176.600 -0.201 0.000 1.050 14 K CA 1.940 57.968 56.287 -0.431 0.000 0.935 14 K CB -0.033 32.232 32.500 -0.391 0.000 0.715 14 K HN 0.486 nan 8.250 nan 0.000 0.439 15 T N -0.016 114.440 114.554 -0.164 0.000 2.985 15 T HA -0.015 4.335 4.350 -0.000 0.000 0.266 15 T C 1.840 176.497 174.700 -0.072 0.000 1.076 15 T CA 0.336 62.382 62.100 -0.090 0.000 1.135 15 T CB -0.037 68.796 68.868 -0.059 0.000 0.890 15 T HN -0.038 nan 8.240 nan 0.000 0.480 16 L N 1.871 123.042 121.223 -0.086 0.000 2.109 16 L HA 0.052 4.392 4.340 -0.000 0.000 0.207 16 L C 2.247 179.099 176.870 -0.030 0.000 1.086 16 L CA 2.008 56.817 54.840 -0.052 0.000 0.760 16 L CB -1.157 40.868 42.059 -0.056 0.000 0.910 16 L HN 0.345 nan 8.230 nan 0.000 0.437 17 D N -0.457 119.922 120.400 -0.035 0.000 2.144 17 D HA -0.125 4.515 4.640 -0.000 0.000 0.200 17 D C 2.102 178.392 176.300 -0.016 0.000 0.978 17 D CA 1.291 55.285 54.000 -0.010 0.000 0.833 17 D CB 0.365 41.166 40.800 0.001 0.000 0.961 17 D HN 0.268 nan 8.370 nan 0.000 0.470 18 A N 0.023 122.824 122.820 -0.031 0.000 1.898 18 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 18 A C 2.350 179.923 177.584 -0.019 0.000 1.181 18 A CA 2.168 54.190 52.037 -0.025 0.000 0.620 18 A CB -0.850 18.131 19.000 -0.033 0.000 0.819 18 A HN 0.368 nan 8.150 nan 0.000 0.442 19 S N 0.002 115.690 115.700 -0.021 0.000 2.406 19 S HA 0.152 4.622 4.470 -0.000 0.000 0.228 19 S C 2.057 176.651 174.600 -0.011 0.000 1.020 19 S CA 1.109 59.299 58.200 -0.017 0.000 0.965 19 S CB -0.497 62.691 63.200 -0.020 0.000 0.798 19 S HN 0.784 nan 8.310 nan 0.000 0.488 20 A N 1.682 124.497 122.820 -0.008 0.000 1.872 20 A HA -0.049 4.271 4.320 -0.000 0.000 0.214 20 A C 2.338 179.922 177.584 -0.001 0.000 1.187 20 A CA 1.385 53.420 52.037 -0.002 0.000 0.614 20 A CB -0.911 18.092 19.000 0.005 0.000 0.826 20 A HN 0.610 nan 8.150 nan 0.000 0.442 21 Q N -0.611 119.188 119.800 -0.001 0.000 2.170 21 Q HA -0.207 4.133 4.340 -0.000 0.000 0.203 21 Q C 2.108 178.107 176.000 -0.002 0.000 0.976 21 Q CA 1.523 57.326 55.803 0.000 0.000 0.858 21 Q CB -0.091 28.647 28.738 0.000 0.000 0.907 21 Q HN 0.436 nan 8.270 nan 0.000 0.433 22 K N 1.003 121.400 120.400 -0.005 0.000 2.026 22 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 22 K C 1.943 178.540 176.600 -0.004 0.000 1.048 22 K CA 1.357 57.641 56.287 -0.005 0.000 0.929 22 K CB -0.428 32.068 32.500 -0.008 0.000 0.713 22 K HN 0.350 nan 8.250 nan 0.000 0.439 23 I N 0.697 121.264 120.570 -0.004 0.000 2.286 23 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 23 I C 2.285 178.400 176.117 -0.002 0.000 1.115 23 I CA 0.687 61.985 61.300 -0.004 0.000 1.392 23 I CB -0.228 37.770 38.000 -0.004 0.000 1.065 23 I HN -0.127 nan 8.210 nan 0.000 0.418 24 V N 0.895 120.809 119.914 -0.001 0.000 2.343 24 V HA -0.255 3.865 4.120 -0.000 0.000 0.247 24 V C 2.363 178.456 176.094 -0.000 0.000 1.051 24 V CA 1.879 64.179 62.300 0.000 0.000 1.036 24 V CB -0.649 31.175 31.823 0.002 0.000 0.654 24 V HN 0.449 nan 8.190 nan 0.000 0.451 25 E N 0.377 120.576 120.200 -0.001 0.000 2.072 25 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 25 E C 2.351 178.950 176.600 -0.001 0.000 0.985 25 E CA 1.253 57.652 56.400 -0.001 0.000 0.801 25 E CB -0.334 29.365 29.700 -0.001 0.000 0.750 25 E HN 0.591 nan 8.360 nan 0.000 0.452 26 A N 1.565 124.384 122.820 -0.002 0.000 1.902 26 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 26 A C 2.365 179.948 177.584 -0.002 0.000 1.181 26 A CA 1.734 53.770 52.037 -0.002 0.000 0.623 26 A CB -0.528 18.471 19.000 -0.003 0.000 0.818 26 A HN 0.285 nan 8.150 nan 0.000 0.443 27 A N -0.522 122.297 122.820 -0.002 0.000 1.872 27 A HA -0.050 4.270 4.320 -0.000 0.000 0.214 27 A C 2.273 179.856 177.584 -0.001 0.000 1.187 27 A CA 1.272 53.308 52.037 -0.001 0.000 0.614 27 A CB -0.384 18.615 19.000 -0.001 0.000 0.826 27 A HN 0.499 nan 8.150 nan 0.000 0.442 28 R N -0.956 119.544 120.500 -0.001 0.000 2.073 28 R HA -0.019 4.321 4.340 -0.000 0.000 0.229 28 R C 2.305 178.605 176.300 -0.000 0.000 1.120 28 R CA 1.268 57.368 56.100 -0.000 0.000 0.967 28 R CB -0.237 30.064 30.300 0.000 0.000 0.862 28 R HN 0.466 nan 8.270 nan 0.000 0.436 29 R N 1.047 121.546 120.500 -0.001 0.000 2.339 29 R HA -0.039 4.301 4.340 -0.000 0.000 0.199 29 R C 0.352 176.652 176.300 -0.001 0.000 1.018 29 R CA 1.290 57.390 56.100 -0.001 0.000 1.036 29 R CB 0.249 30.548 30.300 -0.001 0.000 0.899 29 R HN 0.170 nan 8.270 nan 0.000 0.473 30 S N -2.356 113.344 115.700 -0.001 0.000 3.093 30 S HA 0.363 4.833 4.470 -0.000 0.000 0.251 30 S C -0.103 174.496 174.600 -0.001 0.000 0.905 30 S CA -0.211 57.988 58.200 -0.001 0.000 1.124 30 S CB 1.216 64.415 63.200 -0.001 0.000 1.124 30 S HN 0.329 nan 8.310 nan 0.000 0.574 31 G N 0.628 109.427 108.800 -0.001 0.000 2.490 31 G HA2 0.676 4.636 3.960 -0.000 0.000 0.308 31 G HA3 0.676 4.636 3.960 -0.000 0.000 0.308 31 G C -0.106 174.793 174.900 -0.001 0.000 1.286 31 G CA -0.077 45.023 45.100 -0.001 0.000 0.825 31 G HN 0.734 nan 8.290 nan 0.000 0.479 32 A N -0.679 122.141 122.820 -0.001 0.000 2.404 32 A HA 0.585 4.905 4.320 -0.000 0.000 0.258 32 A C 0.707 178.291 177.584 -0.000 0.000 1.644 32 A CA 0.327 52.364 52.037 -0.000 0.000 0.847 32 A CB -0.510 18.490 19.000 -0.001 0.000 1.473 32 A HN 0.715 nan 8.150 nan 0.000 0.602 33 Q N -1.546 118.254 119.800 -0.000 0.000 2.354 33 Q HA 0.523 4.863 4.340 -0.000 0.000 0.244 33 Q C -1.355 174.645 176.000 0.000 0.000 0.969 33 Q CA -0.155 55.648 55.803 0.000 0.000 0.885 33 Q CB 1.304 30.042 28.738 0.000 0.000 1.241 33 Q HN 0.350 nan 8.270 nan 0.000 0.461 34 V N 1.485 121.399 119.914 0.000 0.000 2.653 34 V HA 0.136 4.256 4.120 -0.000 0.000 0.298 34 V C -0.562 175.532 176.094 0.001 0.000 1.097 34 V CA -0.910 61.391 62.300 0.000 0.000 0.908 34 V CB 1.914 33.737 31.823 0.000 0.000 1.024 34 V HN 0.927 nan 8.190 nan 0.000 0.435 35 S N 3.477 119.177 115.700 0.001 0.000 2.537 35 S HA 0.446 4.916 4.470 -0.000 0.000 0.286 35 S C 0.831 175.432 174.600 0.003 0.000 1.299 35 S CA 0.190 58.391 58.200 0.002 0.000 1.067 35 S CB 1.145 64.346 63.200 0.002 0.000 0.864 35 S HN 1.323 nan 8.310 nan 0.000 0.494 36 G N 2.629 111.432 108.800 0.004 0.000 2.744 36 G HA2 0.371 4.331 3.960 -0.000 0.000 0.257 36 G HA3 0.371 4.331 3.960 -0.000 0.000 0.257 36 G C -2.743 172.161 174.900 0.007 0.000 1.244 36 G CA -1.458 43.645 45.100 0.005 0.000 0.916 36 G HN 0.619 nan 8.290 nan 0.000 0.564 37 P HA 0.119 nan 4.420 nan 0.000 0.262 37 P C -0.367 176.941 177.300 0.014 0.000 1.199 37 P CA 0.490 63.597 63.100 0.012 0.000 0.763 37 P CB 0.291 32.000 31.700 0.016 0.000 0.790 38 I N 6.506 127.084 120.570 0.013 0.000 2.337 38 I HA 0.247 4.417 4.170 -0.000 0.000 0.285 38 I C -1.973 174.154 176.117 0.017 0.000 1.041 38 I CA -2.621 58.687 61.300 0.012 0.000 1.199 38 I CB 1.387 39.392 38.000 0.008 0.000 1.370 38 I HN 0.103 nan 8.210 nan 0.000 0.470 39 P HA 0.230 nan 4.420 nan 0.000 0.271 39 P C -0.672 176.638 177.300 0.015 0.000 1.216 39 P CA 0.030 63.147 63.100 0.029 0.000 0.771 39 P CB 1.295 33.016 31.700 0.034 0.000 0.864 40 L N 4.609 125.840 121.223 0.013 0.000 2.331 40 L HA 0.478 4.818 4.340 -0.000 0.000 0.268 40 L C -1.804 175.056 176.870 -0.016 0.000 1.015 40 L CA -2.625 52.214 54.840 -0.002 0.000 0.807 40 L CB 1.220 43.278 42.059 -0.002 0.000 1.293 40 L HN 0.224 nan 8.230 nan 0.000 0.451 41 P HA 0.003 nan 4.420 nan 0.000 0.260 41 P C -0.558 176.706 177.300 -0.060 0.000 1.207 41 P CA -0.031 63.044 63.100 -0.042 0.000 0.780 41 P CB -0.050 31.629 31.700 -0.035 0.000 0.789 42 T N 5.766 120.260 114.554 -0.099 0.000 2.761 42 T HA 0.073 4.423 4.350 -0.000 0.000 0.287 42 T C 0.783 175.412 174.700 -0.117 0.000 0.931 42 T CA -0.333 61.674 62.100 -0.154 0.000 1.164 42 T CB -0.131 68.539 68.868 -0.330 0.000 0.876 42 T HN 0.174 nan 8.240 nan 0.000 0.534 43 R N 3.320 123.773 120.500 -0.078 0.000 2.351 43 R HA 0.253 4.593 4.340 -0.000 0.000 0.318 43 R C -0.529 175.736 176.300 -0.058 0.000 1.055 43 R CA -0.217 55.848 56.100 -0.057 0.000 0.968 43 R CB -0.090 30.191 30.300 -0.031 0.000 0.974 43 R HN 0.334 nan 8.270 nan 0.000 0.439 44 V N 4.753 124.620 119.914 -0.078 0.000 2.459 44 V HA 0.323 4.443 4.120 -0.000 0.000 0.295 44 V C 0.594 176.608 176.094 -0.133 0.000 1.029 44 V CA -0.931 61.316 62.300 -0.088 0.000 0.874 44 V CB 2.111 33.874 31.823 -0.099 0.000 0.985 44 V HN 0.505 nan 8.190 nan 0.000 0.438 45 R N 4.193 124.591 120.500 -0.170 0.000 2.391 45 R HA 0.349 4.689 4.340 -0.000 0.000 0.310 45 R C -0.144 175.856 176.300 -0.499 0.000 1.174 45 R CA -0.298 55.575 56.100 -0.379 0.000 1.118 45 R CB 0.361 30.426 30.300 -0.392 0.000 1.134 45 R HN 0.594 nan 8.270 nan 0.000 0.524 46 R N 2.740 123.000 120.500 -0.401 0.000 2.248 46 R HA 0.211 4.551 4.340 -0.000 0.000 0.337 46 R C -0.358 175.771 176.300 -0.285 0.000 1.085 46 R CA 0.224 56.159 56.100 -0.274 0.000 0.934 46 R CB 0.356 30.547 30.300 -0.181 0.000 1.034 46 R HN 0.284 nan 8.270 nan 0.000 0.465 47 F N 1.966 121.951 119.950 0.057 0.000 2.361 47 F HA 0.186 4.713 4.527 -0.000 0.000 0.364 47 F C 0.970 176.822 175.800 0.088 0.000 1.117 47 F CA -0.774 57.277 58.000 0.086 0.000 1.071 47 F CB 1.747 40.829 39.000 0.136 0.000 1.188 47 F HN 0.410 nan 8.300 nan 0.000 0.464 48 T N 0.988 115.710 114.554 0.279 0.000 2.928 48 T HA 0.808 5.157 4.350 -0.000 0.000 0.284 48 T C -0.656 174.112 174.700 0.113 0.000 1.008 48 T CA -0.759 61.461 62.100 0.200 0.000 1.057 48 T CB 2.065 71.051 68.868 0.196 0.000 1.018 48 T HN 0.486 nan 8.240 nan 0.000 0.493 49 V N 1.687 121.612 119.914 0.018 0.000 3.300 49 V HA 0.365 4.485 4.120 -0.000 0.000 0.289 49 V C -1.543 174.520 176.094 -0.052 0.000 1.533 49 V CA -1.243 61.055 62.300 -0.003 0.000 1.059 49 V CB 2.104 33.941 31.823 0.023 0.000 1.161 49 V HN 0.992 nan 8.190 nan 0.000 0.462 50 I N 2.612 123.168 120.570 -0.023 0.000 2.662 50 I HA 0.461 4.631 4.170 -0.000 0.000 0.291 50 I C 1.443 177.549 176.117 -0.018 0.000 1.046 50 I CA 0.150 61.438 61.300 -0.020 0.000 1.361 50 I CB 0.767 38.777 38.000 0.017 0.000 1.429 50 I HN 0.734 nan 8.210 nan 0.000 0.558 51 R N 2.982 123.464 120.500 -0.031 0.000 2.046 51 R HA 0.085 4.425 4.340 -0.000 0.000 0.223 51 R C 1.054 177.348 176.300 -0.010 0.000 1.179 51 R CA 0.747 56.825 56.100 -0.036 0.000 0.952 51 R CB -0.593 29.661 30.300 -0.077 0.000 0.843 51 R HN 0.809 nan 8.270 nan 0.000 0.439 52 G N 1.486 110.267 108.800 -0.032 0.000 2.554 52 G HA2 0.074 4.034 3.960 -0.000 0.000 0.238 52 G HA3 0.074 4.034 3.960 -0.000 0.000 0.238 52 G C -1.876 173.124 174.900 0.168 0.000 1.259 52 G CA -0.922 44.195 45.100 0.028 0.000 0.843 52 G HN 0.108 nan 8.290 nan 0.000 0.582 53 P HA -0.004 nan 4.420 nan 0.000 0.216 53 P C 0.946 178.391 177.300 0.241 0.000 1.153 53 P CA 0.448 63.654 63.100 0.177 0.000 0.844 53 P CB 0.185 31.982 31.700 0.162 0.000 0.787 54 F N 0.857 120.878 119.950 0.118 0.000 2.483 54 F HA 0.199 4.726 4.527 0.000 0.000 0.187 54 F C 0.381 176.168 175.800 -0.021 0.000 0.976 54 F CA 0.176 58.197 58.000 0.036 0.000 0.973 54 F CB -0.430 38.572 39.000 0.003 0.000 2.047 54 F HN -0.363 nan 8.300 nan 0.000 0.701 55 K N 0.796 121.134 120.400 -0.104 0.000 2.263 55 K HA 0.361 4.681 4.320 -0.000 0.000 0.272 55 K C -1.679 174.565 176.600 -0.593 0.000 1.033 55 K CA -0.012 56.100 56.287 -0.291 0.000 0.884 55 K CB 0.329 32.681 32.500 -0.247 0.000 1.107 55 K HN 0.423 nan 8.250 nan 0.000 0.460 56 H N 3.082 122.157 119.070 0.009 0.000 2.922 56 H HA 0.112 4.668 4.556 -0.000 0.000 0.219 56 H C -0.744 174.575 175.328 -0.015 0.000 1.356 56 H CA -0.555 55.498 56.048 0.008 0.000 1.424 56 H CB 0.654 30.426 29.762 0.016 0.000 2.045 56 H HN 0.498 nan 8.280 nan 0.000 0.595 57 K N 2.551 122.976 120.400 0.042 0.000 3.319 57 K HA 0.010 4.330 4.320 -0.000 0.000 0.296 57 K C 0.134 176.744 176.600 0.016 0.000 0.916 57 K CA 0.556 56.852 56.287 0.015 0.000 1.103 57 K CB -0.475 32.019 32.500 -0.009 0.000 1.142 57 K HN 0.675 nan 8.250 nan 0.000 0.416 58 D N -3.295 117.123 120.400 0.031 0.000 2.725 58 D HA -0.040 4.600 4.640 -0.000 0.000 0.292 58 D C -0.142 176.150 176.300 -0.012 0.000 1.288 58 D CA 0.008 54.011 54.000 0.004 0.000 0.784 58 D CB 0.129 40.937 40.800 0.015 0.000 1.308 58 D HN -0.079 nan 8.370 nan 0.000 0.429 59 S N -1.648 114.028 115.700 -0.041 0.000 3.319 59 S HA -0.367 4.103 4.470 -0.000 0.000 0.319 59 S C 0.494 175.033 174.600 -0.103 0.000 1.236 59 S CA 1.342 59.502 58.200 -0.067 0.000 0.964 59 S CB -2.246 60.922 63.200 -0.054 0.000 1.040 59 S HN 1.031 nan 8.310 nan 0.000 0.620 60 R N 0.297 120.727 120.500 -0.117 0.000 2.784 60 R HA 0.575 4.915 4.340 -0.000 0.000 0.266 60 R C -0.029 176.109 176.300 -0.270 0.000 1.044 60 R CA -0.149 55.858 56.100 -0.154 0.000 1.151 60 R CB 0.275 30.496 30.300 -0.132 0.000 1.037 60 R HN 0.406 nan 8.270 nan 0.000 0.478 61 E N 0.725 120.761 120.200 -0.275 0.000 2.227 61 E HA 0.305 4.655 4.350 -0.000 0.000 0.268 61 E C -1.364 174.976 176.600 -0.434 0.000 0.907 61 E CA -0.761 55.414 56.400 -0.374 0.000 0.786 61 E CB 1.213 30.739 29.700 -0.291 0.000 1.191 61 E HN 0.781 nan 8.360 nan 0.000 0.411 62 H N 1.181 119.970 119.070 -0.469 0.000 2.930 62 H HA 0.553 5.109 4.556 -0.000 0.000 0.371 62 H C -0.983 174.029 175.328 -0.526 0.000 1.169 62 H CA -1.025 54.748 56.048 -0.459 0.000 1.157 62 H CB 0.799 30.464 29.762 -0.163 0.000 1.789 62 H HN 0.259 nan 8.280 nan 0.000 0.547 63 F N 0.322 120.388 119.950 0.193 0.000 2.629 63 F HA 0.431 4.958 4.527 -0.000 0.000 0.386 63 F C -0.002 175.813 175.800 0.025 0.000 1.135 63 F CA -0.958 57.099 58.000 0.096 0.000 1.116 63 F CB 1.414 40.479 39.000 0.108 0.000 1.426 63 F HN 0.757 nan 8.300 nan 0.000 0.501 64 E N 0.124 120.460 120.200 0.226 0.000 2.354 64 E HA 0.477 4.827 4.350 -0.000 0.000 0.283 64 E C -2.130 174.488 176.600 0.029 0.000 0.938 64 E CA -0.941 55.489 56.400 0.049 0.000 0.777 64 E CB 2.043 31.729 29.700 -0.024 0.000 1.222 64 E HN 0.465 nan 8.360 nan 0.000 0.423 65 L N 3.012 124.220 121.223 -0.024 0.000 2.270 65 L HA 0.355 4.695 4.340 -0.000 0.000 0.286 65 L C -0.502 176.382 176.870 0.023 0.000 1.059 65 L CA -0.448 54.375 54.840 -0.028 0.000 0.839 65 L CB 0.418 42.479 42.059 0.003 0.000 1.221 65 L HN 0.483 nan 8.230 nan 0.000 0.431 66 R N 3.454 123.990 120.500 0.059 0.000 2.345 66 R HA 0.211 4.551 4.340 -0.000 0.000 0.331 66 R C -0.497 176.020 176.300 0.362 0.000 1.067 66 R CA -0.009 56.172 56.100 0.135 0.000 0.962 66 R CB -0.196 30.241 30.300 0.227 0.000 0.987 66 R HN 0.516 nan 8.270 nan 0.000 0.451 67 T N 4.432 119.114 114.554 0.214 0.000 2.947 67 T HA 0.210 4.560 4.350 -0.000 0.000 0.337 67 T C -0.165 174.583 174.700 0.081 0.000 1.139 67 T CA -0.634 61.613 62.100 0.246 0.000 0.992 67 T CB 0.195 69.163 68.868 0.166 0.000 1.043 67 T HN 0.428 nan 8.240 nan 0.000 0.498 68 H N 2.165 121.281 119.070 0.077 0.000 2.597 68 H HA 0.505 5.061 4.556 -0.000 0.000 0.370 68 H C 0.520 175.851 175.328 0.005 0.000 1.281 68 H CA -0.074 56.000 56.048 0.043 0.000 1.422 68 H CB 0.560 30.365 29.762 0.072 0.000 1.524 68 H HN 0.352 nan 8.280 nan 0.000 0.607 69 N N 0.773 119.550 118.700 0.128 0.000 2.369 69 N HA 0.343 5.083 4.740 -0.000 0.000 0.287 69 N C -1.140 174.405 175.510 0.059 0.000 1.067 69 N CA -0.716 52.370 53.050 0.059 0.000 0.888 69 N CB 2.340 40.839 38.487 0.020 0.000 1.616 69 N HN 0.458 nan 8.380 nan 0.000 0.482 70 R N 1.093 121.617 120.500 0.039 0.000 2.533 70 R HA 0.457 4.797 4.340 -0.000 0.000 0.288 70 R C -1.279 175.030 176.300 0.015 0.000 1.039 70 R CA -0.857 55.262 56.100 0.031 0.000 0.909 70 R CB 2.377 32.699 30.300 0.036 0.000 1.195 70 R HN 0.331 nan 8.270 nan 0.000 0.438 71 L N 2.968 124.198 121.223 0.012 0.000 2.334 71 L HA 0.647 4.987 4.340 -0.000 0.000 0.276 71 L C -1.211 175.662 176.870 0.005 0.000 1.014 71 L CA -0.619 54.225 54.840 0.006 0.000 0.815 71 L CB 2.185 44.247 42.059 0.004 0.000 1.268 71 L HN 0.382 nan 8.230 nan 0.000 0.428 72 V N 3.198 123.114 119.914 0.003 0.000 2.668 72 V HA 0.461 4.581 4.120 -0.000 0.000 0.304 72 V C -1.502 174.593 176.094 0.000 0.000 1.071 72 V CA -0.711 61.590 62.300 0.002 0.000 0.894 72 V CB 2.110 33.934 31.823 0.002 0.000 1.008 72 V HN 0.708 nan 8.190 nan 0.000 0.425 73 D N 4.963 125.363 120.400 0.001 0.000 2.408 73 D HA 0.555 5.195 4.640 -0.000 0.000 0.243 73 D C -0.314 175.985 176.300 -0.000 0.000 1.075 73 D CA -0.253 53.747 54.000 -0.000 0.000 0.832 73 D CB 1.755 42.554 40.800 -0.000 0.000 1.162 73 D HN 0.503 nan 8.370 nan 0.000 0.515 74 I N 1.221 121.790 120.570 -0.001 0.000 2.377 74 I HA 0.418 4.588 4.170 -0.000 0.000 0.293 74 I C 0.744 176.861 176.117 -0.001 0.000 0.987 74 I CA -0.709 60.590 61.300 -0.001 0.000 1.185 74 I CB 0.942 38.941 38.000 -0.001 0.000 1.341 74 I HN 0.394 nan 8.210 nan 0.000 0.455 75 I N 4.038 124.607 120.570 -0.001 0.000 3.627 75 I HA 0.206 4.376 4.170 -0.000 0.000 0.221 75 I C 0.447 176.563 176.117 -0.001 0.000 1.024 75 I CA -0.036 61.263 61.300 -0.001 0.000 1.456 75 I CB -0.690 37.309 38.000 -0.001 0.000 1.325 75 I HN 0.451 nan 8.210 nan 0.000 0.426 76 N N 3.216 121.916 118.700 -0.001 0.000 2.411 76 N HA 0.114 4.854 4.740 -0.000 0.000 0.265 76 N C -2.377 173.133 175.510 -0.001 0.000 1.266 76 N CA -0.827 52.222 53.050 -0.001 0.000 0.889 76 N CB -0.252 38.235 38.487 -0.001 0.000 1.069 76 N HN 0.366 nan 8.380 nan 0.000 0.476 77 P HA -0.013 nan 4.420 nan 0.000 0.264 77 P C -0.929 176.370 177.300 -0.001 0.000 1.537 77 P CA -0.016 63.083 63.100 -0.001 0.000 1.189 77 P CB -0.019 31.680 31.700 -0.001 0.000 1.687 78 N N 3.616 122.315 118.700 -0.001 0.000 2.514 78 N HA 0.110 4.850 4.740 -0.000 0.000 0.277 78 N C 1.439 176.948 175.510 -0.001 0.000 1.126 78 N CA -0.464 52.585 53.050 -0.001 0.000 0.978 78 N CB 1.115 39.601 38.487 -0.001 0.000 1.106 78 N HN 0.164 nan 8.380 nan 0.000 0.461 79 R N 1.695 122.194 120.500 -0.001 0.000 2.148 79 R HA -0.075 4.265 4.340 -0.000 0.000 0.223 79 R C 1.677 177.976 176.300 -0.002 0.000 1.088 79 R CA 0.877 56.976 56.100 -0.002 0.000 0.985 79 R CB -0.212 30.087 30.300 -0.001 0.000 0.880 79 R HN 0.507 nan 8.270 nan 0.000 0.451 80 K N 0.818 121.217 120.400 -0.002 0.000 2.057 80 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 80 K C 1.850 178.449 176.600 -0.002 0.000 1.050 80 K CA 1.986 58.272 56.287 -0.002 0.000 0.935 80 K CB -0.438 32.061 32.500 -0.001 0.000 0.715 80 K HN 0.248 nan 8.250 nan 0.000 0.439 81 T N -0.908 113.645 114.554 -0.002 0.000 2.904 81 T HA -0.040 4.310 4.350 -0.000 0.000 0.267 81 T C 1.823 176.522 174.700 -0.002 0.000 1.059 81 T CA 0.873 62.972 62.100 -0.002 0.000 1.137 81 T CB -0.228 68.639 68.868 -0.002 0.000 0.879 81 T HN 0.019 nan 8.240 nan 0.000 0.467 82 I N 2.033 122.601 120.570 -0.002 0.000 2.252 82 I HA -0.055 4.115 4.170 -0.000 0.000 0.245 82 I C 2.645 178.761 176.117 -0.003 0.000 1.102 82 I CA 1.478 62.777 61.300 -0.003 0.000 1.385 82 I CB -1.188 36.811 38.000 -0.002 0.000 1.064 82 I HN 0.480 nan 8.210 nan 0.000 0.414 83 E N 0.520 120.718 120.200 -0.002 0.000 2.152 83 E HA -0.273 4.077 4.350 -0.000 0.000 0.192 83 E C 2.150 178.748 176.600 -0.003 0.000 0.983 83 E CA 0.927 57.325 56.400 -0.003 0.000 0.818 83 E CB 0.157 29.856 29.700 -0.002 0.000 0.758 83 E HN 0.348 nan 8.360 nan 0.000 0.467 84 Q N 0.593 120.391 119.800 -0.003 0.000 2.046 84 Q HA -0.087 4.253 4.340 -0.000 0.000 0.200 84 Q C 2.074 178.072 176.000 -0.004 0.000 0.975 84 Q CA 1.470 57.271 55.803 -0.003 0.000 0.836 84 Q CB -0.099 28.638 28.738 -0.003 0.000 0.896 84 Q HN 0.357 nan 8.270 nan 0.000 0.428 85 L N -0.582 120.639 121.223 -0.004 0.000 2.395 85 L HA -0.022 4.318 4.340 -0.000 0.000 0.218 85 L C 2.044 178.912 176.870 -0.005 0.000 1.130 85 L CA 0.327 55.164 54.840 -0.004 0.000 0.826 85 L CB -0.169 41.887 42.059 -0.004 0.000 0.941 85 L HN 0.331 nan 8.230 nan 0.000 0.451 86 M N -0.656 118.942 119.600 -0.004 0.000 2.447 86 M HA -0.077 4.403 4.480 -0.000 0.000 0.264 86 M C 2.020 178.318 176.300 -0.004 0.000 1.095 86 M CA 1.623 56.921 55.300 -0.004 0.000 1.125 86 M CB -0.162 32.435 32.600 -0.004 0.000 1.389 86 M HN 0.335 nan 8.290 nan 0.000 0.459 87 T N -3.018 111.534 114.554 -0.004 0.000 3.151 87 T HA 0.178 4.528 4.350 -0.000 0.000 0.239 87 T C 0.526 175.224 174.700 -0.004 0.000 0.979 87 T CA -0.271 61.826 62.100 -0.004 0.000 1.194 87 T CB -0.570 68.296 68.868 -0.003 0.000 0.982 87 T HN 0.143 nan 8.240 nan 0.000 0.428 88 L N 4.574 125.795 121.223 -0.004 0.000 2.415 88 L HA 0.348 4.688 4.340 -0.000 0.000 0.269 88 L C -0.959 175.908 176.870 -0.005 0.000 1.244 88 L CA -0.236 54.602 54.840 -0.004 0.000 1.113 88 L CB -1.043 41.014 42.059 -0.004 0.000 1.352 88 L HN 0.471 nan 8.230 nan 0.000 0.433 89 D N 3.060 123.457 120.400 -0.006 0.000 2.732 89 D HA 0.283 4.923 4.640 -0.000 0.000 0.229 89 D C -0.907 175.388 176.300 -0.008 0.000 1.152 89 D CA -0.626 53.370 54.000 -0.007 0.000 0.854 89 D CB 2.083 42.879 40.800 -0.007 0.000 1.590 89 D HN 0.217 nan 8.370 nan 0.000 0.468 90 L N 1.805 123.023 121.223 -0.009 0.000 2.669 90 L HA 0.348 4.688 4.340 -0.000 0.000 0.273 90 L C -2.628 174.235 176.870 -0.012 0.000 1.441 90 L CA -0.857 53.977 54.840 -0.010 0.000 0.745 90 L CB 0.347 42.400 42.059 -0.010 0.000 1.044 90 L HN 0.292 nan 8.230 nan 0.000 0.523 91 P HA 0.651 nan 4.420 nan 0.000 0.297 91 P C 0.122 177.415 177.300 -0.012 0.000 1.303 91 P CA -0.158 62.933 63.100 -0.014 0.000 0.753 91 P CB 1.167 32.858 31.700 -0.015 0.000 1.281 92 T N -3.578 110.968 114.554 -0.012 0.000 3.564 92 T HA 0.160 4.510 4.350 -0.000 0.000 0.141 92 T C 0.896 175.595 174.700 -0.003 0.000 0.627 92 T CA 0.471 62.567 62.100 -0.006 0.000 0.808 92 T CB -1.062 67.804 68.868 -0.003 0.000 0.815 92 T HN 0.376 nan 8.240 nan 0.000 0.254 93 G N 1.566 110.368 108.800 0.002 0.000 3.591 93 G HA2 0.486 4.446 3.960 -0.000 0.000 0.282 93 G HA3 0.486 4.446 3.960 -0.000 0.000 0.282 93 G C -0.223 174.654 174.900 -0.038 0.000 1.238 93 G CA 0.198 45.303 45.100 0.010 0.000 0.993 93 G HN 0.572 nan 8.290 nan 0.000 0.542 94 V N 0.956 120.843 119.914 -0.045 0.000 2.266 94 V HA 0.198 4.318 4.120 -0.000 0.000 0.271 94 V C -0.294 175.763 176.094 -0.062 0.000 1.032 94 V CA -1.011 61.251 62.300 -0.063 0.000 0.806 94 V CB 1.083 32.880 31.823 -0.043 0.000 1.052 94 V HN 0.337 nan 8.190 nan 0.000 0.449 95 E N 5.823 125.971 120.200 -0.087 0.000 2.081 95 E HA 0.173 4.523 4.350 -0.000 0.000 0.270 95 E C 0.037 176.604 176.600 -0.056 0.000 1.180 95 E CA -0.260 56.099 56.400 -0.069 0.000 0.926 95 E CB 0.134 29.784 29.700 -0.083 0.000 1.035 95 E HN 0.620 nan 8.360 nan 0.000 0.418 96 I N 0.902 121.449 120.570 -0.038 0.000 2.577 96 I HA 0.587 4.757 4.170 -0.000 0.000 0.300 96 I C -0.398 175.704 176.117 -0.024 0.000 0.990 96 I CA -0.565 60.718 61.300 -0.029 0.000 1.283 96 I CB 1.411 39.398 38.000 -0.022 0.000 1.411 96 I HN 0.331 nan 8.210 nan 0.000 0.515 97 E N 5.698 125.887 120.200 -0.020 0.000 2.274 97 E HA 0.569 4.919 4.350 -0.000 0.000 0.269 97 E C -1.095 175.498 176.600 -0.011 0.000 0.891 97 E CA -0.379 56.012 56.400 -0.015 0.000 0.784 97 E CB 2.830 32.520 29.700 -0.016 0.000 1.225 97 E HN 0.626 nan 8.360 nan 0.000 0.412 98 I N 2.229 122.794 120.570 -0.009 0.000 2.509 98 I HA 0.484 4.654 4.170 -0.000 0.000 0.293 98 I C -0.099 176.015 176.117 -0.006 0.000 1.020 98 I CA -0.857 60.439 61.300 -0.007 0.000 1.088 98 I CB 1.502 39.498 38.000 -0.007 0.000 1.267 98 I HN 0.026 nan 8.210 nan 0.000 0.430 99 K N 2.643 123.040 120.400 -0.005 0.000 2.536 99 K HA 0.466 4.786 4.320 -0.000 0.000 0.269 99 K C -0.433 176.165 176.600 -0.003 0.000 0.965 99 K CA -0.662 55.622 56.287 -0.004 0.000 0.860 99 K CB 2.153 34.651 32.500 -0.004 0.000 1.423 99 K HN 0.794 nan 8.250 nan 0.000 0.438 100 T N 0.000 114.552 114.554 -0.003 0.000 3.816 100 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 100 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 100 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 100 T HN 0.000 nan 8.240 nan 0.000 0.658