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 3jzq_1_B DATA FIRST_RESID 25 DATA SEQUENCE NQVRPKLPLL KILHAAGAQG EMFTVKEVMH YLGQYIMVKQ LYDQQEQHMV DATA SEQUENCE YCGGDLLGEL LGRQSFSVKD PSPLYDMLRK NLVTLAT 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 25 N HA 0.000 nan 4.740 nan 0.000 0.220 25 N C 0.000 175.516 175.510 0.010 0.000 1.280 25 N CA 0.000 53.052 53.050 0.004 0.000 0.885 25 N CB 0.000 38.492 38.487 0.008 0.000 1.341 26 Q N 1.474 121.272 119.800 -0.003 0.000 2.293 26 Q HA 0.483 4.826 4.340 0.006 0.000 0.251 26 Q C -0.110 175.887 176.000 -0.005 0.000 0.930 26 Q CA -0.271 55.526 55.803 -0.010 0.000 0.893 26 Q CB 1.873 30.577 28.738 -0.057 0.000 1.215 26 Q HN 0.155 nan 8.270 nan 0.000 0.425 27 V N -0.608 119.316 119.914 0.017 0.000 3.102 27 V HA 0.641 4.765 4.120 0.006 0.000 0.312 27 V C -0.803 175.312 176.094 0.035 0.000 1.135 27 V CA -1.268 61.047 62.300 0.024 0.000 1.022 27 V CB 2.163 34.009 31.823 0.038 0.000 1.056 27 V HN 0.647 nan 8.190 nan 0.000 0.436 28 R N 2.176 122.693 120.500 0.029 0.000 2.265 28 R HA 0.569 4.913 4.340 0.006 0.000 0.328 28 R C -2.923 173.407 176.300 0.050 0.000 0.969 28 R CA -2.196 53.926 56.100 0.036 0.000 0.832 28 R CB 1.609 31.916 30.300 0.012 0.000 1.139 28 R HN 0.602 nan 8.270 nan 0.000 0.457 29 P HA 0.169 nan 4.420 nan 0.000 0.279 29 P C -0.519 176.784 177.300 0.005 0.000 1.239 29 P CA -0.320 62.801 63.100 0.036 0.000 0.789 29 P CB 0.826 32.542 31.700 0.026 0.000 0.933 30 K N 1.740 122.135 120.400 -0.008 0.000 2.336 30 K HA 0.008 4.332 4.320 0.006 0.000 0.262 30 K C 1.271 177.854 176.600 -0.027 0.000 0.992 30 K CA -0.458 55.822 56.287 -0.012 0.000 0.927 30 K CB 0.073 32.565 32.500 -0.013 0.000 0.956 30 K HN 0.317 nan 8.250 nan 0.000 0.495 31 L N 4.606 125.818 121.223 -0.018 0.000 2.010 31 L HA -0.195 4.149 4.340 0.006 0.000 0.219 31 L C -0.882 175.963 176.870 -0.042 0.000 1.077 31 L CA 2.101 56.929 54.840 -0.021 0.000 0.773 31 L CB -1.003 41.056 42.059 -0.001 0.000 0.892 31 L HN 0.657 nan 8.230 nan 0.000 0.436 32 P HA -0.204 nan 4.420 nan 0.000 0.216 32 P C 2.023 179.263 177.300 -0.100 0.000 1.150 32 P CA 1.483 64.551 63.100 -0.054 0.000 0.837 32 P CB -0.172 31.505 31.700 -0.039 0.000 0.786 33 L N -0.611 120.549 121.223 -0.105 0.000 2.072 33 L HA -0.020 4.324 4.340 0.006 0.000 0.205 33 L C 2.446 179.198 176.870 -0.196 0.000 1.079 33 L CA 1.394 56.146 54.840 -0.146 0.000 0.752 33 L CB -1.871 40.125 42.059 -0.106 0.000 0.906 33 L HN -0.178 nan 8.230 nan 0.000 0.436 34 L N 0.284 121.401 121.223 -0.178 0.000 2.042 34 L HA -0.246 4.097 4.340 0.006 0.000 0.210 34 L C 2.611 179.229 176.870 -0.419 0.000 1.076 34 L CA 2.397 57.056 54.840 -0.302 0.000 0.749 34 L CB -0.859 41.074 42.059 -0.211 0.000 0.893 34 L HN 0.484 nan 8.230 nan 0.000 0.432 35 K N -0.456 119.822 120.400 -0.203 0.000 2.057 35 K HA -0.174 4.150 4.320 0.006 0.000 0.207 35 K C 2.099 178.641 176.600 -0.098 0.000 1.049 35 K CA 1.946 58.187 56.287 -0.078 0.000 0.931 35 K CB -0.303 32.183 32.500 -0.024 0.000 0.714 35 K HN 0.441 nan 8.250 nan 0.000 0.440 36 I N 1.034 121.480 120.570 -0.207 0.000 2.252 36 I HA -0.272 3.902 4.170 0.006 0.000 0.245 36 I C 2.138 178.101 176.117 -0.256 0.000 1.102 36 I CA 1.033 62.121 61.300 -0.353 0.000 1.385 36 I CB -0.161 37.442 38.000 -0.661 0.000 1.064 36 I HN 0.240 nan 8.210 nan 0.000 0.414 37 L N -0.351 120.693 121.223 -0.297 0.000 2.017 37 L HA -0.256 4.088 4.340 0.006 0.000 0.208 37 L C 2.533 179.237 176.870 -0.275 0.000 1.073 37 L CA 1.713 56.352 54.840 -0.335 0.000 0.745 37 L CB -1.113 40.611 42.059 -0.558 0.000 0.894 37 L HN 0.329 nan 8.230 nan 0.000 0.432 38 H N -0.458 118.489 119.070 -0.206 0.000 2.387 38 H HA -0.133 4.427 4.556 0.007 0.000 0.299 38 H C 2.343 177.624 175.328 -0.079 0.000 1.090 38 H CA 0.755 56.718 56.048 -0.142 0.000 1.332 38 H CB 0.055 29.786 29.762 -0.053 0.000 1.386 38 H HN 0.401 nan 8.280 nan 0.000 0.516 39 A N 0.964 123.849 122.820 0.109 0.000 1.978 39 A HA -0.092 4.231 4.320 0.006 0.000 0.220 39 A C 2.315 179.983 177.584 0.140 0.000 1.170 39 A CA 1.436 53.554 52.037 0.134 0.000 0.636 39 A CB -0.540 18.585 19.000 0.208 0.000 0.810 39 A HN 0.465 nan 8.150 nan 0.000 0.448 40 A N -2.305 120.599 122.820 0.140 0.000 2.275 40 A HA 0.454 4.778 4.320 0.006 0.000 0.212 40 A C 1.562 179.243 177.584 0.162 0.000 1.201 40 A CA 1.103 53.254 52.037 0.190 0.000 0.843 40 A CB -0.589 18.580 19.000 0.283 0.000 0.873 40 A HN 1.780 nan 8.150 nan 0.000 0.492 41 G N -2.076 106.720 108.800 -0.007 0.000 2.192 41 G HA2 0.163 4.127 3.960 0.006 0.000 0.193 41 G HA3 0.163 4.127 3.960 0.006 0.000 0.193 41 G C 0.411 175.082 174.900 -0.381 0.000 0.999 41 G CA -0.036 45.037 45.100 -0.046 0.000 0.659 41 G HN 1.480 nan 8.290 nan 0.000 0.503 42 A N 0.666 122.963 122.820 -0.873 0.000 2.488 42 A HA 0.583 4.907 4.320 0.006 0.000 0.249 42 A C 0.437 177.990 177.584 -0.053 0.000 1.083 42 A CA 0.473 51.942 52.037 -0.946 0.000 0.768 42 A CB 0.300 18.576 19.000 -1.207 0.000 1.017 42 A HN 0.327 nan 8.150 nan 0.000 0.496 43 Q N 1.110 121.023 119.800 0.190 0.000 2.307 43 Q HA 0.584 4.928 4.340 0.006 0.000 0.262 43 Q C 0.479 176.662 176.000 0.304 0.000 0.961 43 Q CA 0.590 56.518 55.803 0.209 0.000 0.882 43 Q CB 1.561 30.367 28.738 0.113 0.000 1.264 43 Q HN 1.756 nan 8.270 nan 0.000 0.446 44 G N 2.382 111.302 108.800 0.200 0.000 2.548 44 G HA2 -0.216 3.747 3.960 0.006 0.000 0.208 44 G HA3 -0.216 3.747 3.960 0.006 0.000 0.208 44 G C -0.150 174.858 174.900 0.180 0.000 1.308 44 G CA -0.184 44.958 45.100 0.069 0.000 0.924 44 G HN 0.567 nan 8.290 nan 0.000 0.540 45 E N -0.501 119.639 120.200 -0.100 0.000 2.514 45 E HA 0.263 4.617 4.350 0.006 0.000 0.215 45 E C 0.474 176.941 176.600 -0.221 0.000 0.946 45 E CA 0.090 56.477 56.400 -0.020 0.000 1.038 45 E CB 0.455 30.160 29.700 0.008 0.000 1.069 45 E HN 0.371 nan 8.360 nan 0.000 0.503 46 M N 0.715 119.953 119.600 -0.605 0.000 2.393 46 M HA 0.472 4.956 4.480 0.006 0.000 0.316 46 M C -1.107 174.601 176.300 -0.987 0.000 1.087 46 M CA -0.360 54.632 55.300 -0.514 0.000 0.937 46 M CB 1.410 33.843 32.600 -0.279 0.000 1.668 46 M HN -0.149 nan 8.290 nan 0.000 0.438 47 F N -0.487 119.481 119.950 0.030 0.000 2.645 47 F HA 0.505 5.035 4.527 0.005 0.000 0.310 47 F C 0.559 176.383 175.800 0.041 0.000 1.102 47 F CA -0.769 57.261 58.000 0.050 0.000 0.952 47 F CB 1.649 40.689 39.000 0.066 0.000 1.326 47 F HN 0.611 nan 8.300 nan 0.000 0.456 48 T N -1.742 112.952 114.554 0.233 0.000 2.849 48 T HA 0.369 4.723 4.350 0.006 0.000 0.284 48 T C 0.915 175.707 174.700 0.153 0.000 1.004 48 T CA -0.669 61.514 62.100 0.139 0.000 1.021 48 T CB 1.306 70.233 68.868 0.099 0.000 1.013 48 T HN 0.356 nan 8.240 nan 0.000 0.527 49 V N 1.455 121.424 119.914 0.091 0.000 2.490 49 V HA -0.138 3.986 4.120 0.006 0.000 0.250 49 V C 2.816 178.960 176.094 0.083 0.000 1.061 49 V CA 2.153 64.498 62.300 0.075 0.000 1.064 49 V CB -0.957 30.882 31.823 0.027 0.000 0.670 49 V HN 1.026 nan 8.190 nan 0.000 0.461 50 K N 0.255 120.699 120.400 0.075 0.000 2.057 50 K HA -0.242 4.081 4.320 0.006 0.000 0.207 50 K C 2.086 178.745 176.600 0.099 0.000 1.049 50 K CA 1.984 58.312 56.287 0.069 0.000 0.931 50 K CB -0.116 32.411 32.500 0.045 0.000 0.714 50 K HN 0.582 nan 8.250 nan 0.000 0.440 51 E N 0.033 120.321 120.200 0.146 0.000 2.072 51 E HA -0.149 4.205 4.350 0.006 0.000 0.191 51 E C 2.009 178.730 176.600 0.202 0.000 0.985 51 E CA 1.295 57.824 56.400 0.216 0.000 0.801 51 E CB 0.064 29.999 29.700 0.392 0.000 0.750 51 E HN 0.093 nan 8.360 nan 0.000 0.452 52 V N 1.345 121.347 119.914 0.146 0.000 2.287 52 V HA -0.302 3.822 4.120 0.006 0.000 0.248 52 V C 2.328 178.457 176.094 0.058 0.000 1.053 52 V CA 1.498 63.833 62.300 0.058 0.000 1.027 52 V CB -0.379 31.475 31.823 0.052 0.000 0.646 52 V HN 0.349 nan 8.190 nan 0.000 0.447 53 M N -0.659 118.987 119.600 0.076 0.000 2.117 53 M HA -0.172 4.312 4.480 0.006 0.000 0.262 53 M C 2.234 178.561 176.300 0.045 0.000 1.065 53 M CA 1.860 57.201 55.300 0.069 0.000 1.114 53 M CB -1.586 31.071 32.600 0.094 0.000 1.361 53 M HN 0.573 nan 8.290 nan 0.000 0.408 54 H N -0.520 118.512 119.070 -0.063 0.000 2.321 54 H HA -0.203 4.356 4.556 0.004 0.000 0.300 54 H C 1.760 176.957 175.328 -0.218 0.000 1.087 54 H CA 1.980 57.923 56.048 -0.174 0.000 1.319 54 H CB -0.093 29.483 29.762 -0.310 0.000 1.379 54 H HN 0.278 nan 8.280 nan 0.000 0.501 55 Y N 0.670 120.887 120.300 -0.137 0.000 2.373 55 Y HA -0.084 4.471 4.550 0.008 0.000 0.293 55 Y C 2.871 178.699 175.900 -0.121 0.000 1.129 55 Y CA 0.509 58.495 58.100 -0.191 0.000 1.226 55 Y CB -0.257 38.109 38.460 -0.156 0.000 1.000 55 Y HN 0.151 nan 8.280 nan 0.000 0.549 56 L N -1.241 119.998 121.223 0.026 0.000 2.056 56 L HA -0.163 4.181 4.340 0.006 0.000 0.207 56 L C 2.626 179.552 176.870 0.093 0.000 1.078 56 L CA 1.397 56.256 54.840 0.032 0.000 0.749 56 L CB -1.020 41.040 42.059 0.001 0.000 0.901 56 L HN 0.312 nan 8.230 nan 0.000 0.433 57 G N -0.967 107.842 108.800 0.015 0.000 2.418 57 G HA2 -0.336 3.627 3.960 0.006 0.000 0.217 57 G HA3 -0.336 3.627 3.960 0.006 0.000 0.217 57 G C 1.477 176.380 174.900 0.005 0.000 1.158 57 G CA 0.769 45.879 45.100 0.016 0.000 0.771 57 G HN 0.365 nan 8.290 nan 0.000 0.545 58 Q N -0.979 118.765 119.800 -0.093 0.000 2.084 58 Q HA -0.161 4.182 4.340 0.006 0.000 0.202 58 Q C 2.162 178.214 176.000 0.086 0.000 0.978 58 Q CA 1.406 57.174 55.803 -0.057 0.000 0.844 58 Q CB -0.388 28.252 28.738 -0.163 0.000 0.898 58 Q HN 0.602 nan 8.270 nan 0.000 0.426 59 Y N 0.487 120.790 120.300 0.006 0.000 2.145 59 Y HA -0.228 4.325 4.550 0.005 0.000 0.286 59 Y C 1.726 177.652 175.900 0.045 0.000 1.145 59 Y CA 1.940 60.059 58.100 0.031 0.000 1.148 59 Y CB -0.130 38.348 38.460 0.030 0.000 0.981 59 Y HN 0.135 nan 8.280 nan 0.000 0.507 60 I N 0.058 120.768 120.570 0.233 0.000 2.226 60 I HA -0.355 3.819 4.170 0.006 0.000 0.245 60 I C 2.721 178.902 176.117 0.107 0.000 1.100 60 I CA 1.852 63.245 61.300 0.155 0.000 1.374 60 I CB -0.375 37.761 38.000 0.227 0.000 1.057 60 I HN 0.419 nan 8.210 nan 0.000 0.413 61 M N 0.484 120.160 119.600 0.127 0.000 2.099 61 M HA -0.166 4.317 4.480 0.006 0.000 0.262 61 M C 2.317 178.653 176.300 0.060 0.000 1.067 61 M CA 1.900 57.305 55.300 0.176 0.000 1.124 61 M CB -0.031 32.636 32.600 0.112 0.000 1.353 61 M HN 0.017 nan 8.290 nan 0.000 0.410 62 V N 1.380 121.289 119.914 -0.009 0.000 2.343 62 V HA -0.250 3.874 4.120 0.006 0.000 0.247 62 V C 2.165 178.183 176.094 -0.127 0.000 1.051 62 V CA 1.766 64.033 62.300 -0.055 0.000 1.036 62 V CB -0.768 31.024 31.823 -0.051 0.000 0.654 62 V HN 0.480 nan 8.190 nan 0.000 0.451 63 K N -0.417 119.843 120.400 -0.232 0.000 2.487 63 K HA 0.065 4.389 4.320 0.006 0.000 0.192 63 K C 0.275 176.757 176.600 -0.196 0.000 1.027 63 K CA 0.018 56.149 56.287 -0.261 0.000 1.054 63 K CB 0.001 32.231 32.500 -0.450 0.000 0.824 63 K HN 0.563 nan 8.250 nan 0.000 0.510 64 Q N 0.466 120.158 119.800 -0.180 0.000 2.452 64 Q HA -0.177 4.167 4.340 0.006 0.000 0.318 64 Q C 0.467 176.283 176.000 -0.307 0.000 1.386 64 Q CA 0.093 55.716 55.803 -0.301 0.000 0.872 64 Q CB -1.859 26.706 28.738 -0.289 0.000 1.151 64 Q HN 0.372 nan 8.270 nan 0.000 0.417 65 L N -0.493 120.624 121.223 -0.176 0.000 2.418 65 L HA 0.014 4.358 4.340 0.006 0.000 0.218 65 L C 1.097 177.929 176.870 -0.065 0.000 1.125 65 L CA 0.269 55.060 54.840 -0.083 0.000 0.835 65 L CB -0.287 41.776 42.059 0.007 0.000 0.953 65 L HN 0.408 nan 8.230 nan 0.000 0.454 66 Y N -1.396 118.868 120.300 -0.060 0.000 2.300 66 Y HA 0.337 4.893 4.550 0.010 0.000 0.328 66 Y C 0.177 176.066 175.900 -0.017 0.000 1.270 66 Y CA -1.791 56.254 58.100 -0.093 0.000 1.352 66 Y CB 0.049 38.445 38.460 -0.107 0.000 1.286 66 Y HN -0.150 nan 8.280 nan 0.000 0.536 67 D N 2.316 122.809 120.400 0.155 0.000 2.339 67 D HA 0.034 4.677 4.640 0.006 0.000 0.256 67 D C 0.507 176.891 176.300 0.139 0.000 1.214 67 D CA 0.138 54.212 54.000 0.125 0.000 0.877 67 D CB 1.080 42.007 40.800 0.211 0.000 1.111 67 D HN 0.819 nan 8.370 nan 0.000 0.478 68 Q N 2.298 122.122 119.800 0.040 0.000 2.234 68 Q HA -0.204 4.140 4.340 0.006 0.000 0.206 68 Q C 1.164 177.218 176.000 0.089 0.000 0.980 68 Q CA 1.220 57.087 55.803 0.105 0.000 0.869 68 Q CB 0.217 28.966 28.738 0.019 0.000 0.912 68 Q HN 0.655 nan 8.270 nan 0.000 0.436 69 Q N -0.194 119.636 119.800 0.051 0.000 2.408 69 Q HA 0.044 4.387 4.340 0.006 0.000 0.205 69 Q C 0.067 176.089 176.000 0.036 0.000 0.919 69 Q CA 0.258 56.083 55.803 0.036 0.000 0.932 69 Q CB 0.656 29.402 28.738 0.014 0.000 1.058 69 Q HN 0.160 nan 8.270 nan 0.000 0.517 70 E N 0.544 120.762 120.200 0.030 0.000 3.011 70 E HA 0.062 4.415 4.350 0.006 0.000 0.315 70 E C -0.013 176.526 176.600 -0.101 0.000 1.176 70 E CA 0.019 56.395 56.400 -0.040 0.000 0.819 70 E CB 0.420 30.068 29.700 -0.088 0.000 1.508 70 E HN 0.112 nan 8.360 nan 0.000 0.381 71 Q N 0.183 119.982 119.800 -0.002 0.000 2.439 71 Q HA -0.181 4.163 4.340 0.006 0.000 0.211 71 Q C 1.123 177.068 176.000 -0.091 0.000 0.978 71 Q CA 1.529 57.329 55.803 -0.004 0.000 0.897 71 Q CB -0.238 28.465 28.738 -0.058 0.000 0.956 71 Q HN 0.677 nan 8.270 nan 0.000 0.483 72 H N -2.116 116.910 119.070 -0.074 0.000 2.548 72 H HA 0.154 4.717 4.556 0.012 0.000 0.268 72 H C 0.354 175.572 175.328 -0.184 0.000 0.975 72 H CA -0.028 55.955 56.048 -0.108 0.000 1.195 72 H CB 0.151 29.870 29.762 -0.070 0.000 1.397 72 H HN -0.033 nan 8.280 nan 0.000 0.572 73 M N 2.075 121.320 119.600 -0.590 0.000 2.144 73 M HA 0.284 4.768 4.480 0.006 0.000 0.356 73 M C -0.901 175.019 176.300 -0.632 0.000 1.217 73 M CA -0.760 54.154 55.300 -0.644 0.000 1.087 73 M CB 1.945 34.170 32.600 -0.625 0.000 1.609 73 M HN 0.026 nan 8.290 nan 0.000 0.467 74 V N 5.138 124.492 119.914 -0.933 0.000 2.417 74 V HA 0.386 4.509 4.120 0.006 0.000 0.291 74 V C -1.159 174.453 176.094 -0.804 0.000 1.024 74 V CA -0.639 61.182 62.300 -0.799 0.000 0.861 74 V CB 1.430 32.551 31.823 -1.170 0.000 0.985 74 V HN 0.626 nan 8.190 nan 0.000 0.436 75 Y N 3.304 123.500 120.300 -0.174 0.000 2.328 75 Y HA 0.456 5.012 4.550 0.009 0.000 0.336 75 Y C 0.691 176.572 175.900 -0.032 0.000 0.960 75 Y CA -0.939 57.106 58.100 -0.092 0.000 1.134 75 Y CB 1.632 40.039 38.460 -0.087 0.000 1.166 75 Y HN 0.772 nan 8.280 nan 0.000 0.464 76 C N -0.046 119.340 119.300 0.142 0.000 2.778 76 C HA 0.649 5.113 4.460 0.006 0.000 0.252 76 C C 0.978 176.038 174.990 0.117 0.000 1.693 76 C CA -1.027 58.072 59.018 0.135 0.000 1.724 76 C CB -0.955 26.887 27.740 0.171 0.000 3.153 76 C HN 1.023 nan 8.230 nan 0.000 0.493 77 G N 0.427 109.293 108.800 0.109 0.000 2.365 77 G HA2 0.444 4.408 3.960 0.006 0.000 0.249 77 G HA3 0.444 4.408 3.960 0.006 0.000 0.249 77 G C 1.200 176.134 174.900 0.057 0.000 1.288 77 G CA 0.729 45.876 45.100 0.078 0.000 0.887 77 G HN 1.868 nan 8.290 nan 0.000 0.524 78 G N 1.429 110.260 108.800 0.051 0.000 2.245 78 G HA2 -0.297 3.666 3.960 0.006 0.000 0.264 78 G HA3 -0.297 3.666 3.960 0.006 0.000 0.264 78 G C 0.456 175.387 174.900 0.052 0.000 0.985 78 G CA 0.631 45.756 45.100 0.041 0.000 0.625 78 G HN 0.876 nan 8.290 nan 0.000 0.536 79 D N -0.073 120.371 120.400 0.073 0.000 2.313 79 D HA 0.358 5.002 4.640 0.006 0.000 0.247 79 D C 1.688 178.049 176.300 0.101 0.000 1.094 79 D CA -0.317 53.744 54.000 0.101 0.000 0.925 79 D CB 1.244 42.129 40.800 0.140 0.000 1.188 79 D HN 0.066 nan 8.370 nan 0.000 0.430 80 L N 4.357 125.647 121.223 0.111 0.000 2.127 80 L HA -0.177 4.166 4.340 0.006 0.000 0.211 80 L C 2.082 178.979 176.870 0.046 0.000 1.089 80 L CA 1.443 56.322 54.840 0.066 0.000 0.757 80 L CB -0.671 41.419 42.059 0.052 0.000 0.899 80 L HN 0.530 nan 8.230 nan 0.000 0.434 81 L N -0.198 121.079 121.223 0.091 0.000 2.083 81 L HA -0.035 4.308 4.340 0.006 0.000 0.209 81 L C 2.318 179.232 176.870 0.073 0.000 1.083 81 L CA 2.069 56.948 54.840 0.065 0.000 0.752 81 L CB -1.430 40.736 42.059 0.178 0.000 0.899 81 L HN 0.309 nan 8.230 nan 0.000 0.433 82 G N -1.362 107.496 108.800 0.097 0.000 2.408 82 G HA2 -0.304 3.660 3.960 0.006 0.000 0.217 82 G HA3 -0.304 3.660 3.960 0.006 0.000 0.217 82 G C 1.468 176.398 174.900 0.049 0.000 1.150 82 G CA 0.808 45.959 45.100 0.084 0.000 0.776 82 G HN 0.464 nan 8.290 nan 0.000 0.542 83 E N 0.475 120.698 120.200 0.039 0.000 2.077 83 E HA -0.039 4.314 4.350 0.006 0.000 0.193 83 E C 2.439 179.043 176.600 0.006 0.000 0.989 83 E CA 0.753 57.166 56.400 0.022 0.000 0.800 83 E CB -0.451 29.261 29.700 0.019 0.000 0.746 83 E HN 0.423 nan 8.360 nan 0.000 0.452 84 L N -0.197 121.023 121.223 -0.005 0.000 2.027 84 L HA -0.128 4.216 4.340 0.006 0.000 0.206 84 L C 2.420 179.273 176.870 -0.028 0.000 1.074 84 L CA 1.016 55.841 54.840 -0.025 0.000 0.745 84 L CB -0.286 41.743 42.059 -0.051 0.000 0.898 84 L HN 0.227 nan 8.230 nan 0.000 0.433 85 L N -0.778 120.431 121.223 -0.023 0.000 2.291 85 L HA 0.005 4.349 4.340 0.006 0.000 0.214 85 L C 1.574 178.435 176.870 -0.014 0.000 1.120 85 L CA 0.724 55.541 54.840 -0.038 0.000 0.799 85 L CB -0.650 41.389 42.059 -0.034 0.000 0.925 85 L HN 0.540 nan 8.230 nan 0.000 0.446 86 G N 1.087 109.890 108.800 0.005 0.000 2.148 86 G HA2 -0.278 3.686 3.960 0.006 0.000 0.254 86 G HA3 -0.278 3.686 3.960 0.006 0.000 0.254 86 G C 0.248 175.163 174.900 0.025 0.000 0.981 86 G CA 0.512 45.618 45.100 0.011 0.000 0.670 86 G HN 0.537 nan 8.290 nan 0.000 0.528 87 R N -1.949 118.576 120.500 0.042 0.000 2.734 87 R HA 0.631 4.975 4.340 0.006 0.000 0.271 87 R C 0.328 176.681 176.300 0.089 0.000 1.021 87 R CA -0.672 55.466 56.100 0.062 0.000 0.893 87 R CB 0.601 30.940 30.300 0.065 0.000 1.244 87 R HN 0.036 nan 8.270 nan 0.000 0.464 88 Q N 0.716 120.573 119.800 0.095 0.000 2.425 88 Q HA 0.086 4.430 4.340 0.006 0.000 0.204 88 Q C -0.536 175.548 176.000 0.141 0.000 0.933 88 Q CA 0.882 56.756 55.803 0.117 0.000 0.939 88 Q CB 0.461 29.265 28.738 0.110 0.000 1.044 88 Q HN 0.703 nan 8.270 nan 0.000 0.513 89 S N -1.048 114.719 115.700 0.111 0.000 2.611 89 S HA 0.672 5.146 4.470 0.006 0.000 0.268 89 S C -1.020 173.625 174.600 0.075 0.000 1.156 89 S CA -0.891 57.296 58.200 -0.022 0.000 0.817 89 S CB 1.496 64.617 63.200 -0.133 0.000 1.122 89 S HN 0.283 nan 8.310 nan 0.000 0.466 90 F N -1.578 118.252 119.950 -0.201 0.000 2.744 90 F HA 0.811 5.339 4.527 0.002 0.000 0.311 90 F C -1.060 174.647 175.800 -0.156 0.000 1.144 90 F CA -0.652 57.265 58.000 -0.138 0.000 0.938 90 F CB 1.093 40.030 39.000 -0.104 0.000 1.292 90 F HN 0.781 nan 8.300 nan 0.000 0.444 91 S N 1.120 116.880 115.700 0.100 0.000 2.489 91 S HA 0.551 5.025 4.470 0.006 0.000 0.291 91 S C 0.416 175.157 174.600 0.235 0.000 1.151 91 S CA -0.445 57.802 58.200 0.079 0.000 1.082 91 S CB 1.568 64.877 63.200 0.182 0.000 1.019 91 S HN 0.726 nan 8.310 nan 0.000 0.492 92 V N 6.132 126.142 119.914 0.160 0.000 2.913 92 V HA -0.068 4.056 4.120 0.006 0.000 0.260 92 V C 2.131 178.280 176.094 0.092 0.000 1.098 92 V CA 1.477 63.886 62.300 0.181 0.000 1.121 92 V CB -0.634 31.256 31.823 0.111 0.000 0.714 92 V HN 0.804 nan 8.190 nan 0.000 0.487 93 K N -0.009 120.431 120.400 0.066 0.000 2.288 93 K HA -0.067 4.257 4.320 0.006 0.000 0.201 93 K C 0.589 177.193 176.600 0.008 0.000 1.048 93 K CA 0.863 57.143 56.287 -0.012 0.000 0.956 93 K CB 0.080 32.510 32.500 -0.118 0.000 0.746 93 K HN 0.337 nan 8.250 nan 0.000 0.461 94 D N 0.171 120.592 120.400 0.036 0.000 2.378 94 D HA 0.093 4.736 4.640 0.006 0.000 0.265 94 D C -2.137 174.146 176.300 -0.029 0.000 1.229 94 D CA -2.223 51.785 54.000 0.013 0.000 0.914 94 D CB 1.263 42.078 40.800 0.025 0.000 1.140 94 D HN -0.116 nan 8.370 nan 0.000 0.516 95 P HA -0.011 nan 4.420 nan 0.000 0.247 95 P C 1.034 178.034 177.300 -0.499 0.000 1.225 95 P CA 0.078 62.923 63.100 -0.425 0.000 0.768 95 P CB 0.472 31.754 31.700 -0.697 0.000 1.020 96 S N 1.808 117.394 115.700 -0.190 0.000 2.368 96 S HA -0.124 4.350 4.470 0.006 0.000 0.226 96 S C -0.461 174.060 174.600 -0.131 0.000 1.044 96 S CA 1.907 60.057 58.200 -0.084 0.000 1.062 96 S CB -1.967 61.227 63.200 -0.010 0.000 0.931 96 S HN 0.336 nan 8.310 nan 0.000 0.440 97 P HA -0.063 nan 4.420 nan 0.000 0.218 97 P C 1.556 178.692 177.300 -0.274 0.000 1.148 97 P CA 0.645 63.641 63.100 -0.173 0.000 0.822 97 P CB -0.022 31.586 31.700 -0.153 0.000 0.784 98 L N -1.839 119.102 121.223 -0.470 0.000 2.027 98 L HA -0.141 4.203 4.340 0.006 0.000 0.206 98 L C 2.110 178.853 176.870 -0.213 0.000 1.074 98 L CA 1.948 56.486 54.840 -0.502 0.000 0.745 98 L CB -1.314 40.301 42.059 -0.741 0.000 0.898 98 L HN -0.082 nan 8.230 nan 0.000 0.433 99 Y N -0.265 119.957 120.300 -0.131 0.000 2.314 99 Y HA -0.119 4.427 4.550 -0.006 0.000 0.293 99 Y C 2.413 178.271 175.900 -0.069 0.000 1.129 99 Y CA 0.642 58.692 58.100 -0.082 0.000 1.201 99 Y CB -1.047 37.378 38.460 -0.058 0.000 0.999 99 Y HN 0.277 nan 8.280 nan 0.000 0.541 100 D N -0.566 119.871 120.400 0.063 0.000 2.144 100 D HA -0.174 4.470 4.640 0.006 0.000 0.200 100 D C 2.282 178.582 176.300 -0.000 0.000 0.978 100 D CA 0.953 54.967 54.000 0.024 0.000 0.833 100 D CB -0.259 40.539 40.800 -0.004 0.000 0.961 100 D HN 0.225 nan 8.370 nan 0.000 0.470 101 M N 0.607 120.188 119.600 -0.032 0.000 2.132 101 M HA -0.097 4.387 4.480 0.006 0.000 0.263 101 M C 1.984 178.272 176.300 -0.019 0.000 1.065 101 M CA 1.034 56.308 55.300 -0.043 0.000 1.122 101 M CB -0.455 32.092 32.600 -0.088 0.000 1.365 101 M HN -0.008 nan 8.290 nan 0.000 0.411 102 L N -0.416 120.811 121.223 0.006 0.000 2.083 102 L HA -0.223 4.121 4.340 0.006 0.000 0.209 102 L C 2.727 179.606 176.870 0.015 0.000 1.083 102 L CA 1.456 56.308 54.840 0.021 0.000 0.752 102 L CB -0.890 41.208 42.059 0.064 0.000 0.899 102 L HN 0.384 nan 8.230 nan 0.000 0.433 103 R N 1.014 121.525 120.500 0.019 0.000 2.105 103 R HA -0.174 4.169 4.340 0.006 0.000 0.239 103 R C 1.993 178.294 176.300 0.002 0.000 1.135 103 R CA 1.506 57.611 56.100 0.008 0.000 0.967 103 R CB 0.036 30.343 30.300 0.011 0.000 0.861 103 R HN 0.330 nan 8.270 nan 0.000 0.442 104 K N -0.723 119.676 120.400 -0.001 0.000 2.400 104 K HA 0.085 4.408 4.320 0.006 0.000 0.194 104 K C 0.693 177.289 176.600 -0.007 0.000 1.033 104 K CA 0.310 56.594 56.287 -0.005 0.000 1.021 104 K CB 0.378 32.874 32.500 -0.007 0.000 0.808 104 K HN 0.241 nan 8.250 nan 0.000 0.505 105 N N 0.441 119.136 118.700 -0.008 0.000 2.170 105 N HA 0.154 4.898 4.740 0.006 0.000 0.222 105 N C -0.587 174.921 175.510 -0.003 0.000 1.218 105 N CA 0.106 53.149 53.050 -0.011 0.000 0.889 105 N CB 1.109 39.581 38.487 -0.025 0.000 1.083 105 N HN 0.030 nan 8.380 nan 0.000 0.520 106 L N 1.332 122.559 121.223 0.005 0.000 2.341 106 L HA 0.570 4.914 4.340 0.006 0.000 0.278 106 L C -0.671 176.206 176.870 0.011 0.000 1.005 106 L CA -0.801 54.048 54.840 0.016 0.000 0.818 106 L CB 2.421 44.495 42.059 0.024 0.000 1.259 106 L HN -0.331 nan 8.230 nan 0.000 0.418 107 V N 0.387 120.308 119.914 0.013 0.000 2.588 107 V HA 0.379 4.503 4.120 0.006 0.000 0.304 107 V C 0.119 176.216 176.094 0.006 0.000 1.042 107 V CA -0.771 61.533 62.300 0.007 0.000 0.877 107 V CB 2.088 33.914 31.823 0.005 0.000 0.996 107 V HN 0.824 nan 8.190 nan 0.000 0.425 108 T N 2.745 117.300 114.554 0.002 0.000 2.723 108 T HA 0.574 4.927 4.350 0.006 0.000 0.297 108 T C 0.352 175.050 174.700 -0.003 0.000 0.925 108 T CA -0.218 61.881 62.100 -0.001 0.000 1.030 108 T CB 0.375 69.242 68.868 -0.003 0.000 0.905 108 T HN 0.474 nan 8.240 nan 0.000 0.502 109 L N 1.940 123.160 121.223 -0.005 0.000 2.858 109 L HA 0.597 4.941 4.340 0.006 0.000 0.251 109 L C 0.864 177.728 176.870 -0.010 0.000 1.149 109 L CA -0.290 54.546 54.840 -0.007 0.000 0.955 109 L CB 0.200 42.256 42.059 -0.005 0.000 1.289 109 L HN 0.923 nan 8.230 nan 0.000 0.542 110 A N -0.354 122.459 122.820 -0.013 0.000 2.599 110 A HA 0.634 4.958 4.320 0.006 0.000 0.294 110 A C -0.426 177.149 177.584 -0.016 0.000 1.055 110 A CA -0.199 51.829 52.037 -0.015 0.000 0.683 110 A CB 1.192 20.180 19.000 -0.020 0.000 1.278 110 A HN 0.004 nan 8.150 nan 0.000 0.412 111 T N 0.000 114.545 114.554 -0.014 0.000 3.816 111 T HA 0.000 4.354 4.350 0.006 0.000 0.228 111 T CA 0.000 62.092 62.100 -0.014 0.000 1.349 111 T CB 0.000 68.862 68.868 -0.011 0.000 0.612 111 T HN 0.000 nan 8.240 nan 0.000 0.658