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 3nqj_1_A DATA FIRST_RESID 59 DATA SEQUENCE MLLIRKLPFS RLAREICVKF TRGVDFNWQA QALLALQEAA EAFLVHLFED DATA SEQUENCE AYLLTLHAGR VTLFPKDVQL ARRIRG 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 59 M HA 0.000 nan 4.480 nan 0.000 0.000 59 M C 0.000 176.275 176.300 -0.042 0.000 0.000 59 M CA 0.000 55.281 55.300 -0.033 0.000 0.000 59 M CB 0.000 32.581 32.600 -0.031 0.000 0.000 60 L N 2.695 123.887 121.223 -0.051 0.000 2.453 60 L HA 0.351 4.691 4.340 -0.000 0.000 0.272 60 L C 1.315 178.154 176.870 -0.053 0.000 1.182 60 L CA -0.180 54.619 54.840 -0.069 0.000 0.858 60 L CB 0.928 42.927 42.059 -0.100 0.000 1.120 60 L HN 0.641 nan 8.230 nan 0.000 0.474 61 L N 3.984 125.179 121.223 -0.047 0.000 2.249 61 L HA 0.152 4.492 4.340 -0.000 0.000 0.207 61 L C 0.634 177.497 176.870 -0.012 0.000 1.090 61 L CA 0.322 55.147 54.840 -0.026 0.000 0.802 61 L CB 0.110 42.159 42.059 -0.018 0.000 0.947 61 L HN 0.498 nan 8.230 nan 0.000 0.453 62 I N 0.705 121.265 120.570 -0.016 0.000 2.428 62 I HA 0.103 4.273 4.170 -0.000 0.000 0.289 62 I C 0.358 176.480 176.117 0.008 0.000 1.019 62 I CA -0.554 60.757 61.300 0.018 0.000 1.351 62 I CB 0.638 38.678 38.000 0.067 0.000 1.412 62 I HN 0.052 nan 8.210 nan 0.000 0.513 63 R N 5.445 125.964 120.500 0.031 0.000 2.623 63 R HA 0.057 4.396 4.340 -0.000 0.000 0.271 63 R C 0.905 177.237 176.300 0.054 0.000 1.043 63 R CA -0.079 56.038 56.100 0.028 0.000 1.083 63 R CB 0.360 30.677 30.300 0.028 0.000 0.974 63 R HN 0.608 nan 8.270 nan 0.000 0.436 64 K N 1.201 121.621 120.400 0.034 0.000 2.097 64 K HA -0.156 4.164 4.320 -0.000 0.000 0.206 64 K C 1.873 178.528 176.600 0.093 0.000 1.049 64 K CA 0.978 57.297 56.287 0.054 0.000 0.933 64 K CB -0.036 32.476 32.500 0.021 0.000 0.717 64 K HN 0.211 nan 8.250 nan 0.000 0.442 65 L N 1.355 122.613 121.223 0.057 0.000 2.044 65 L HA -0.053 4.287 4.340 -0.000 0.000 0.205 65 L C -1.265 175.628 176.870 0.038 0.000 1.075 65 L CA 1.618 56.482 54.840 0.041 0.000 0.747 65 L CB -0.955 41.118 42.059 0.024 0.000 0.903 65 L HN -0.006 nan 8.230 nan 0.000 0.435 66 P HA -0.212 nan 4.420 nan 0.000 0.216 66 P C 1.695 179.016 177.300 0.035 0.000 1.150 66 P CA 1.498 64.619 63.100 0.035 0.000 0.837 66 P CB -0.210 31.519 31.700 0.049 0.000 0.786 67 F N 0.949 120.871 119.950 -0.047 0.000 2.146 67 F HA -0.184 4.342 4.527 -0.002 0.000 0.298 67 F C 2.367 178.102 175.800 -0.108 0.000 1.096 67 F CA 1.914 59.874 58.000 -0.067 0.000 1.275 67 F CB -0.689 38.275 39.000 -0.059 0.000 1.008 67 F HN -0.068 nan 8.300 nan 0.000 0.480 68 S N 0.267 115.981 115.700 0.024 0.000 2.402 68 S HA -0.181 4.289 4.470 -0.000 0.000 0.229 68 S C 2.105 176.585 174.600 -0.200 0.000 1.021 68 S CA 0.970 59.102 58.200 -0.112 0.000 0.974 68 S CB -0.651 62.536 63.200 -0.021 0.000 0.800 68 S HN 0.490 nan 8.310 nan 0.000 0.484 69 R N 0.125 120.545 120.500 -0.133 0.000 2.115 69 R HA 0.099 4.439 4.340 -0.000 0.000 0.230 69 R C 2.318 178.514 176.300 -0.172 0.000 1.111 69 R CA 1.286 57.314 56.100 -0.121 0.000 0.976 69 R CB -0.520 29.740 30.300 -0.068 0.000 0.870 69 R HN 0.424 nan 8.270 nan 0.000 0.445 70 L N 0.347 121.422 121.223 -0.248 0.000 2.072 70 L HA 0.049 4.389 4.340 -0.000 0.000 0.205 70 L C 2.154 178.811 176.870 -0.355 0.000 1.079 70 L CA 1.711 56.385 54.840 -0.276 0.000 0.752 70 L CB -0.557 41.319 42.059 -0.305 0.000 0.906 70 L HN 0.082 nan 8.230 nan 0.000 0.436 71 A N -0.243 122.253 122.820 -0.539 0.000 1.902 71 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 71 A C 2.541 179.895 177.584 -0.382 0.000 1.181 71 A CA 1.824 53.523 52.037 -0.564 0.000 0.623 71 A CB -0.625 17.899 19.000 -0.792 0.000 0.818 71 A HN 0.496 nan 8.150 nan 0.000 0.443 72 R N -0.262 120.045 120.500 -0.322 0.000 2.075 72 R HA -0.147 4.193 4.340 -0.000 0.000 0.232 72 R C 2.224 178.486 176.300 -0.063 0.000 1.126 72 R CA 1.652 57.653 56.100 -0.164 0.000 0.963 72 R CB -0.287 29.939 30.300 -0.124 0.000 0.858 72 R HN 0.718 nan 8.270 nan 0.000 0.435 73 E N 0.351 120.498 120.200 -0.089 0.000 2.110 73 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 73 E C 1.860 178.447 176.600 -0.021 0.000 0.988 73 E CA 1.451 57.824 56.400 -0.046 0.000 0.804 73 E CB -0.058 29.605 29.700 -0.062 0.000 0.745 73 E HN 0.455 nan 8.360 nan 0.000 0.458 74 I N 0.464 121.002 120.570 -0.053 0.000 2.286 74 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 74 I C 2.800 178.956 176.117 0.065 0.000 1.104 74 I CA 0.468 61.757 61.300 -0.019 0.000 1.397 74 I CB -0.321 37.631 38.000 -0.080 0.000 1.072 74 I HN 0.378 nan 8.210 nan 0.000 0.417 75 C N 0.619 119.969 119.300 0.085 0.000 2.413 75 C HA -0.144 4.316 4.460 -0.000 0.000 0.277 75 C C 2.902 178.018 174.990 0.211 0.000 1.228 75 C CA 1.047 60.194 59.018 0.216 0.000 1.731 75 C CB -0.652 27.284 27.740 0.327 0.000 2.042 75 C HN 0.357 nan 8.230 nan 0.000 0.468 76 V N 0.957 120.956 119.914 0.141 0.000 2.407 76 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 76 V C 2.554 178.699 176.094 0.083 0.000 1.055 76 V CA 2.361 64.727 62.300 0.109 0.000 1.049 76 V CB -0.805 31.065 31.823 0.078 0.000 0.662 76 V HN 0.624 nan 8.190 nan 0.000 0.455 77 K N -0.519 119.933 120.400 0.086 0.000 2.097 77 K HA -0.208 4.112 4.320 -0.000 0.000 0.205 77 K C 2.098 178.767 176.600 0.115 0.000 1.050 77 K CA 1.703 58.036 56.287 0.077 0.000 0.938 77 K CB -0.261 32.277 32.500 0.064 0.000 0.718 77 K HN 0.395 nan 8.250 nan 0.000 0.442 78 F N 1.205 121.161 119.950 0.010 0.000 2.113 78 F HA -0.138 4.388 4.527 -0.002 0.000 0.297 78 F C 2.085 177.895 175.800 0.017 0.000 1.103 78 F CA 1.706 59.709 58.000 0.005 0.000 1.248 78 F CB -0.714 38.282 39.000 -0.007 0.000 0.999 78 F HN -0.075 nan 8.300 nan 0.000 0.475 79 T N 0.572 115.021 114.554 -0.175 0.000 2.985 79 T HA -0.001 4.348 4.350 -0.000 0.000 0.266 79 T C 0.665 175.281 174.700 -0.140 0.000 1.076 79 T CA 0.628 62.583 62.100 -0.243 0.000 1.135 79 T CB -0.045 68.848 68.868 0.041 0.000 0.890 79 T HN 0.209 nan 8.240 nan 0.000 0.480 80 R N -0.445 120.017 120.500 -0.064 0.000 3.758 80 R HA -0.190 4.150 4.340 -0.000 0.000 0.299 80 R C 1.003 177.299 176.300 -0.007 0.000 1.182 80 R CA 0.810 56.890 56.100 -0.033 0.000 0.809 80 R CB -2.490 27.775 30.300 -0.058 0.000 1.249 80 R HN 0.673 nan 8.270 nan 0.000 0.497 81 G N -1.697 107.118 108.800 0.025 0.000 2.184 81 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.206 81 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.206 81 G C 0.132 175.060 174.900 0.047 0.000 0.995 81 G CA -0.143 44.980 45.100 0.038 0.000 0.651 81 G HN 0.228 nan 8.290 nan 0.000 0.511 82 V N 1.854 121.810 119.914 0.070 0.000 2.599 82 V HA 0.203 4.323 4.120 -0.000 0.000 0.300 82 V C 0.727 176.874 176.094 0.089 0.000 1.034 82 V CA -0.126 62.217 62.300 0.072 0.000 1.115 82 V CB 1.312 33.229 31.823 0.156 0.000 0.934 82 V HN 0.333 nan 8.190 nan 0.000 0.485 83 D N 3.852 124.201 120.400 -0.085 0.000 2.342 83 D HA 0.252 4.892 4.640 -0.000 0.000 0.260 83 D C -0.707 175.421 176.300 -0.287 0.000 1.278 83 D CA 0.460 54.397 54.000 -0.105 0.000 0.910 83 D CB 0.037 40.761 40.800 -0.128 0.000 1.079 83 D HN 0.316 nan 8.370 nan 0.000 0.496 84 F N 2.148 122.114 119.950 0.027 0.000 2.588 84 F HA 0.335 4.868 4.527 0.011 0.000 0.314 84 F C 0.413 176.244 175.800 0.051 0.000 1.069 84 F CA -0.952 57.049 58.000 0.002 0.000 0.931 84 F CB 1.693 40.678 39.000 -0.026 0.000 1.260 84 F HN 0.243 nan 8.300 nan 0.000 0.465 85 N N -0.687 118.140 118.700 0.213 0.000 2.571 85 N HA 0.572 5.312 4.740 -0.000 0.000 0.273 85 N C -2.241 173.356 175.510 0.145 0.000 1.340 85 N CA -0.880 52.312 53.050 0.238 0.000 0.789 85 N CB 1.212 39.800 38.487 0.168 0.000 1.514 85 N HN 0.443 nan 8.380 nan 0.000 0.499 86 W N 0.064 121.420 121.300 0.093 0.000 2.632 86 W HA 0.474 5.128 4.660 -0.009 0.000 0.328 86 W C -0.093 176.465 176.519 0.064 0.000 1.044 86 W CA -0.473 56.920 57.345 0.079 0.000 1.225 86 W CB 1.503 31.005 29.460 0.070 0.000 1.396 86 W HN 0.333 nan 8.180 nan 0.000 0.499 87 Q N 1.554 121.494 119.800 0.233 0.000 2.352 87 Q HA 0.243 4.583 4.340 -0.000 0.000 0.260 87 Q C 1.215 177.338 176.000 0.205 0.000 0.976 87 Q CA 0.224 56.129 55.803 0.170 0.000 0.881 87 Q CB 1.340 30.144 28.738 0.109 0.000 1.235 87 Q HN 0.755 nan 8.270 nan 0.000 0.419 88 A N 2.773 125.679 122.820 0.142 0.000 1.917 88 A HA -0.292 4.028 4.320 -0.000 0.000 0.219 88 A C 1.808 179.460 177.584 0.114 0.000 1.182 88 A CA 1.795 53.903 52.037 0.119 0.000 0.633 88 A CB -0.237 18.811 19.000 0.079 0.000 0.819 88 A HN 0.789 nan 8.150 nan 0.000 0.448 89 Q N -0.420 119.441 119.800 0.101 0.000 2.224 89 Q HA 0.087 4.427 4.340 -0.000 0.000 0.203 89 Q C 2.253 178.325 176.000 0.119 0.000 0.970 89 Q CA 1.471 57.325 55.803 0.086 0.000 0.865 89 Q CB -0.514 28.262 28.738 0.064 0.000 0.922 89 Q HN 0.683 nan 8.270 nan 0.000 0.445 90 A N 0.337 123.263 122.820 0.178 0.000 1.855 90 A HA -0.129 4.190 4.320 -0.000 0.000 0.215 90 A C 1.993 179.783 177.584 0.344 0.000 1.191 90 A CA 1.081 53.283 52.037 0.275 0.000 0.613 90 A CB -0.698 18.507 19.000 0.343 0.000 0.829 90 A HN 0.346 nan 8.150 nan 0.000 0.442 91 L N -0.965 120.447 121.223 0.316 0.000 2.131 91 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 91 L C 2.516 179.451 176.870 0.108 0.000 1.092 91 L CA 0.871 55.816 54.840 0.175 0.000 0.759 91 L CB -0.348 41.764 42.059 0.089 0.000 0.903 91 L HN 0.480 nan 8.230 nan 0.000 0.435 92 L N -0.103 121.165 121.223 0.075 0.000 2.023 92 L HA -0.084 4.256 4.340 -0.000 0.000 0.205 92 L C 2.676 179.541 176.870 -0.008 0.000 1.073 92 L CA 1.936 56.776 54.840 -0.000 0.000 0.745 92 L CB -0.720 41.345 42.059 0.010 0.000 0.900 92 L HN 0.122 nan 8.230 nan 0.000 0.435 93 A N -0.404 122.445 122.820 0.048 0.000 1.903 93 A HA -0.278 4.042 4.320 -0.000 0.000 0.219 93 A C 2.285 179.900 177.584 0.053 0.000 1.191 93 A CA 2.356 54.424 52.037 0.052 0.000 0.638 93 A CB -1.185 17.864 19.000 0.082 0.000 0.823 93 A HN 0.513 nan 8.150 nan 0.000 0.451 94 L N -0.553 120.734 121.223 0.106 0.000 2.027 94 L HA -0.176 4.163 4.340 -0.000 0.000 0.206 94 L C 2.566 179.458 176.870 0.036 0.000 1.074 94 L CA 2.652 57.577 54.840 0.142 0.000 0.745 94 L CB -0.734 41.470 42.059 0.242 0.000 0.898 94 L HN 0.598 nan 8.230 nan 0.000 0.433 95 Q N -0.703 118.960 119.800 -0.229 0.000 2.084 95 Q HA -0.238 4.102 4.340 -0.000 0.000 0.202 95 Q C 2.088 177.873 176.000 -0.358 0.000 0.978 95 Q CA 1.961 57.291 55.803 -0.790 0.000 0.844 95 Q CB -0.074 27.968 28.738 -1.160 0.000 0.898 95 Q HN 0.633 nan 8.270 nan 0.000 0.426 96 E N -0.203 119.881 120.200 -0.192 0.000 2.058 96 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 96 E C 1.873 178.446 176.600 -0.045 0.000 0.997 96 E CA 1.064 57.402 56.400 -0.102 0.000 0.801 96 E CB -0.136 29.529 29.700 -0.057 0.000 0.746 96 E HN 0.457 nan 8.360 nan 0.000 0.450 97 A N 1.291 124.106 122.820 -0.008 0.000 1.930 97 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 97 A C 2.360 179.996 177.584 0.086 0.000 1.175 97 A CA 1.480 53.544 52.037 0.045 0.000 0.627 97 A CB -0.506 18.525 19.000 0.051 0.000 0.815 97 A HN 0.289 nan 8.150 nan 0.000 0.443 98 A N 0.003 122.866 122.820 0.071 0.000 1.877 98 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 98 A C 1.947 179.628 177.584 0.162 0.000 1.186 98 A CA 1.675 53.803 52.037 0.151 0.000 0.620 98 A CB -0.529 18.603 19.000 0.219 0.000 0.822 98 A HN 0.626 nan 8.150 nan 0.000 0.443 99 E N -0.379 119.842 120.200 0.035 0.000 2.072 99 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 99 E C 2.349 178.948 176.600 -0.001 0.000 0.985 99 E CA 0.836 57.245 56.400 0.015 0.000 0.801 99 E CB -0.282 29.387 29.700 -0.051 0.000 0.750 99 E HN 0.609 nan 8.360 nan 0.000 0.452 100 A N 1.272 124.081 122.820 -0.019 0.000 1.902 100 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 100 A C 1.984 179.528 177.584 -0.067 0.000 1.181 100 A CA 1.165 53.134 52.037 -0.113 0.000 0.623 100 A CB -0.750 18.219 19.000 -0.051 0.000 0.818 100 A HN 0.350 nan 8.150 nan 0.000 0.443 101 F N 0.714 120.647 119.950 -0.028 0.000 2.095 101 F HA -0.168 4.359 4.527 0.000 0.000 0.298 101 F C 1.869 177.653 175.800 -0.025 0.000 1.104 101 F CA 1.853 59.864 58.000 0.019 0.000 1.232 101 F CB -0.363 38.646 39.000 0.015 0.000 0.987 101 F HN 0.146 nan 8.300 nan 0.000 0.475 102 L N -0.547 120.576 121.223 -0.168 0.000 2.017 102 L HA -0.211 4.128 4.340 -0.000 0.000 0.208 102 L C 2.444 179.182 176.870 -0.221 0.000 1.073 102 L CA 1.122 55.762 54.840 -0.334 0.000 0.745 102 L CB -0.955 41.072 42.059 -0.052 0.000 0.894 102 L HN 0.046 nan 8.230 nan 0.000 0.432 103 V N -0.336 119.544 119.914 -0.056 0.000 2.252 103 V HA -0.372 3.747 4.120 -0.000 0.000 0.249 103 V C 2.287 178.372 176.094 -0.015 0.000 1.056 103 V CA 2.202 64.505 62.300 0.005 0.000 1.022 103 V CB -0.864 30.890 31.823 -0.115 0.000 0.641 103 V HN 0.496 nan 8.190 nan 0.000 0.445 104 H N -1.330 117.699 119.070 -0.069 0.000 2.423 104 H HA -0.124 4.432 4.556 -0.000 0.000 0.297 104 H C 2.082 177.320 175.328 -0.151 0.000 1.075 104 H CA 1.247 57.247 56.048 -0.079 0.000 1.342 104 H CB 0.094 29.817 29.762 -0.065 0.000 1.395 104 H HN 0.287 nan 8.280 nan 0.000 0.530 105 L N -0.152 120.933 121.223 -0.231 0.000 2.109 105 L HA -0.107 4.232 4.340 -0.000 0.000 0.207 105 L C 1.507 178.260 176.870 -0.193 0.000 1.086 105 L CA 1.334 55.963 54.840 -0.353 0.000 0.760 105 L CB -0.505 41.115 42.059 -0.732 0.000 0.910 105 L HN 0.080 nan 8.230 nan 0.000 0.437 106 F N 0.643 120.537 119.950 -0.093 0.000 2.102 106 F HA -0.185 4.341 4.527 -0.001 0.000 0.298 106 F C 2.434 178.247 175.800 0.022 0.000 1.105 106 F CA 1.693 59.672 58.000 -0.034 0.000 1.239 106 F CB -0.795 38.170 39.000 -0.058 0.000 0.991 106 F HN 0.213 nan 8.300 nan 0.000 0.474 107 E N -0.067 120.256 120.200 0.205 0.000 2.038 107 E HA -0.230 4.119 4.350 -0.000 0.000 0.195 107 E C 1.858 178.544 176.600 0.144 0.000 1.000 107 E CA 1.532 58.034 56.400 0.170 0.000 0.803 107 E CB -0.338 29.451 29.700 0.148 0.000 0.750 107 E HN 0.315 nan 8.360 nan 0.000 0.448 108 D N 0.521 120.969 120.400 0.080 0.000 2.104 108 D HA -0.156 4.483 4.640 -0.000 0.000 0.194 108 D C 1.895 178.227 176.300 0.053 0.000 0.994 108 D CA 1.525 55.547 54.000 0.037 0.000 0.830 108 D CB -0.319 40.475 40.800 -0.010 0.000 0.959 108 D HN 0.198 nan 8.370 nan 0.000 0.452 109 A N -0.374 122.495 122.820 0.080 0.000 1.969 109 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 109 A C 2.094 179.770 177.584 0.154 0.000 1.169 109 A CA 0.889 52.985 52.037 0.099 0.000 0.635 109 A CB -0.817 18.253 19.000 0.117 0.000 0.810 109 A HN 0.289 nan 8.150 nan 0.000 0.445 110 Y N 0.550 120.887 120.300 0.062 0.000 2.373 110 Y HA -0.037 4.513 4.550 -0.000 0.000 0.293 110 Y C 1.852 177.763 175.900 0.018 0.000 1.129 110 Y CA 1.061 59.185 58.100 0.040 0.000 1.226 110 Y CB -0.241 38.245 38.460 0.042 0.000 1.000 110 Y HN 0.237 nan 8.280 nan 0.000 0.549 111 L N -0.764 120.466 121.223 0.012 0.000 2.079 111 L HA -0.274 4.066 4.340 -0.000 0.000 0.210 111 L C 2.193 179.004 176.870 -0.097 0.000 1.081 111 L CA 1.210 56.010 54.840 -0.067 0.000 0.752 111 L CB -0.631 41.409 42.059 -0.032 0.000 0.896 111 L HN 0.253 nan 8.230 nan 0.000 0.433 112 L N -1.257 119.928 121.223 -0.064 0.000 2.179 112 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 112 L C 2.584 179.416 176.870 -0.064 0.000 1.096 112 L CA 0.940 55.762 54.840 -0.030 0.000 0.779 112 L CB -0.911 41.145 42.059 -0.006 0.000 0.922 112 L HN 0.236 nan 8.230 nan 0.000 0.443 113 T N 0.886 115.338 114.554 -0.171 0.000 2.652 113 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 113 T C 2.002 176.507 174.700 -0.325 0.000 1.039 113 T CA 1.371 63.301 62.100 -0.283 0.000 1.153 113 T CB -0.287 68.361 68.868 -0.367 0.000 0.863 113 T HN 0.200 nan 8.240 nan 0.000 0.428 114 L N -0.039 120.933 121.223 -0.417 0.000 2.093 114 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 114 L C 2.580 179.378 176.870 -0.120 0.000 1.085 114 L CA 1.394 56.060 54.840 -0.290 0.000 0.755 114 L CB -0.636 41.247 42.059 -0.292 0.000 0.904 114 L HN 0.306 nan 8.230 nan 0.000 0.435 115 H N 0.449 119.416 119.070 -0.172 0.000 2.421 115 H HA -0.095 4.461 4.556 -0.000 0.000 0.298 115 H C 1.997 177.263 175.328 -0.103 0.000 1.087 115 H CA 1.282 57.263 56.048 -0.112 0.000 1.330 115 H CB 0.179 29.890 29.762 -0.086 0.000 1.388 115 H HN 0.286 nan 8.280 nan 0.000 0.526 116 A N -0.828 121.935 122.820 -0.095 0.000 2.238 116 A HA 0.315 4.635 4.320 -0.000 0.000 0.208 116 A C 1.827 179.318 177.584 -0.155 0.000 1.177 116 A CA 0.759 52.712 52.037 -0.139 0.000 0.804 116 A CB -0.742 18.190 19.000 -0.114 0.000 0.823 116 A HN 0.698 nan 8.150 nan 0.000 0.482 117 G N -0.732 107.974 108.800 -0.158 0.000 2.147 117 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.244 117 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.244 117 G C 0.226 175.041 174.900 -0.142 0.000 1.005 117 G CA 0.449 45.468 45.100 -0.135 0.000 0.713 117 G HN 0.649 nan 8.290 nan 0.000 0.515 118 R N -1.389 118.993 120.500 -0.196 0.000 2.856 118 R HA 0.690 5.030 4.340 -0.000 0.000 0.258 118 R C 1.312 177.502 176.300 -0.183 0.000 1.066 118 R CA -0.242 55.727 56.100 -0.218 0.000 1.045 118 R CB 1.526 31.595 30.300 -0.385 0.000 1.178 118 R HN 0.509 nan 8.270 nan 0.000 0.499 119 V N -3.410 116.446 119.914 -0.096 0.000 3.477 119 V HA 0.252 4.372 4.120 -0.000 0.000 0.297 119 V C 0.090 176.282 176.094 0.163 0.000 1.433 119 V CA -0.006 62.327 62.300 0.054 0.000 1.052 119 V CB 1.072 32.942 31.823 0.079 0.000 0.895 119 V HN 0.547 nan 8.190 nan 0.000 0.438 120 T N 3.287 117.856 114.554 0.025 0.000 2.758 120 T HA 0.636 4.986 4.350 -0.000 0.000 0.285 120 T C -0.631 174.094 174.700 0.041 0.000 0.981 120 T CA -0.143 62.012 62.100 0.091 0.000 0.965 120 T CB 1.994 70.967 68.868 0.175 0.000 0.927 120 T HN 0.274 nan 8.240 nan 0.000 0.448 121 L N 4.893 126.243 121.223 0.213 0.000 2.462 121 L HA 0.378 4.718 4.340 -0.000 0.000 0.272 121 L C -1.069 176.064 176.870 0.439 0.000 1.166 121 L CA 0.349 55.343 54.840 0.257 0.000 0.880 121 L CB -0.417 41.802 42.059 0.267 0.000 1.142 121 L HN 0.413 nan 8.230 nan 0.000 0.473 122 F N 6.070 126.083 119.950 0.105 0.000 2.523 122 F HA 0.528 5.055 4.527 -0.001 0.000 0.329 122 F C -1.266 174.581 175.800 0.079 0.000 1.061 122 F CA -2.412 55.634 58.000 0.076 0.000 0.967 122 F CB 0.608 39.641 39.000 0.055 0.000 1.218 122 F HN 0.417 nan 8.300 nan 0.000 0.480 123 P HA -0.167 nan 4.420 nan 0.000 0.218 123 P C 1.522 178.905 177.300 0.138 0.000 1.149 123 P CA 1.348 64.537 63.100 0.148 0.000 0.817 123 P CB 0.393 32.141 31.700 0.079 0.000 0.785 124 K N 0.738 121.235 120.400 0.162 0.000 2.103 124 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 124 K C 1.543 178.210 176.600 0.112 0.000 1.048 124 K CA 1.613 57.976 56.287 0.127 0.000 0.930 124 K CB -1.032 31.557 32.500 0.148 0.000 0.716 124 K HN 0.012 nan 8.250 nan 0.000 0.444 125 D N -0.450 120.033 120.400 0.138 0.000 2.117 125 D HA -0.126 4.513 4.640 -0.000 0.000 0.197 125 D C 1.870 178.218 176.300 0.080 0.000 0.987 125 D CA 1.355 55.413 54.000 0.098 0.000 0.829 125 D CB -0.124 40.741 40.800 0.109 0.000 0.961 125 D HN 0.085 nan 8.370 nan 0.000 0.460 126 V N 0.907 120.876 119.914 0.091 0.000 2.379 126 V HA -0.202 3.918 4.120 -0.000 0.000 0.245 126 V C 2.429 178.537 176.094 0.022 0.000 1.044 126 V CA 1.371 63.695 62.300 0.040 0.000 1.036 126 V CB -0.570 31.274 31.823 0.035 0.000 0.664 126 V HN 0.123 nan 8.190 nan 0.000 0.453 127 Q N -0.104 119.722 119.800 0.043 0.000 2.084 127 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 127 Q C 2.313 178.330 176.000 0.029 0.000 0.978 127 Q CA 1.514 57.338 55.803 0.034 0.000 0.844 127 Q CB -0.280 28.483 28.738 0.041 0.000 0.898 127 Q HN 0.511 nan 8.270 nan 0.000 0.426 128 L N 0.216 121.459 121.223 0.033 0.000 2.046 128 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 128 L C 2.488 179.364 176.870 0.011 0.000 1.077 128 L CA 1.001 55.856 54.840 0.024 0.000 0.747 128 L CB -0.564 41.511 42.059 0.028 0.000 0.896 128 L HN 0.261 nan 8.230 nan 0.000 0.432 129 A N -0.038 122.786 122.820 0.007 0.000 1.902 129 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 129 A C 2.354 179.936 177.584 -0.004 0.000 1.181 129 A CA 1.484 53.516 52.037 -0.008 0.000 0.623 129 A CB -0.430 18.557 19.000 -0.021 0.000 0.818 129 A HN 0.316 nan 8.150 nan 0.000 0.443 130 R N -1.072 119.431 120.500 0.004 0.000 2.073 130 R HA -0.133 4.207 4.340 -0.000 0.000 0.234 130 R C 2.502 178.819 176.300 0.027 0.000 1.134 130 R CA 1.661 57.777 56.100 0.026 0.000 0.952 130 R CB -0.309 30.011 30.300 0.032 0.000 0.850 130 R HN 0.549 nan 8.270 nan 0.000 0.433 131 R N 1.216 121.728 120.500 0.020 0.000 2.094 131 R HA -0.138 4.201 4.340 -0.000 0.000 0.239 131 R C 2.006 178.314 176.300 0.012 0.000 1.137 131 R CA 1.751 57.861 56.100 0.017 0.000 0.943 131 R CB -0.455 29.855 30.300 0.016 0.000 0.850 131 R HN 0.210 nan 8.270 nan 0.000 0.433 132 I N 0.279 120.853 120.570 0.007 0.000 2.315 132 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 132 I C 2.349 178.469 176.117 0.004 0.000 1.117 132 I CA 0.763 62.064 61.300 0.001 0.000 1.404 132 I CB -0.309 37.685 38.000 -0.010 0.000 1.071 132 I HN 0.167 nan 8.210 nan 0.000 0.419 133 R N 1.188 121.695 120.500 0.013 0.000 2.094 133 R HA -0.016 4.324 4.340 -0.000 0.000 0.239 133 R C 0.964 177.280 176.300 0.026 0.000 1.137 133 R CA 1.347 57.462 56.100 0.026 0.000 0.943 133 R CB -0.863 29.469 30.300 0.053 0.000 0.850 133 R HN 0.509 nan 8.270 nan 0.000 0.433 134 G N 0.000 108.816 108.800 0.026 0.000 5.446 134 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 134 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 134 G CA 0.000 45.111 45.100 0.019 0.000 0.502 134 G HN 0.000 nan 8.290 nan 0.000 0.925