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 1qp9_1_C DATA FIRST_RESID 58 DATA SEQUENCE NRIPLGCTIC RKRKVKCDKL RPHCQQCTKT GVAHLCHYME QTWAEEAEKE DATA SEQUENCE LLKDNELKKL RERVKSLEKT L 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 58 N HA 0.000 nan 4.740 nan 0.000 0.000 58 N C 0.000 175.534 175.510 0.039 0.000 0.000 58 N CA 0.000 53.075 53.050 0.042 0.000 0.000 58 N CB 0.000 38.505 38.487 0.030 0.000 0.000 59 R N 1.946 122.468 120.500 0.037 0.000 2.531 59 R HA 0.621 4.961 4.340 -0.000 0.000 0.273 59 R C -0.384 175.943 176.300 0.045 0.000 1.070 59 R CA -0.222 55.898 56.100 0.033 0.000 1.112 59 R CB 0.936 31.251 30.300 0.025 0.000 1.049 59 R HN -0.038 nan 8.270 nan 0.000 0.508 60 I N 3.328 123.921 120.570 0.039 0.000 2.328 60 I HA 0.295 4.465 4.170 -0.000 0.000 0.287 60 I C -1.957 174.186 176.117 0.042 0.000 1.012 60 I CA -2.634 58.693 61.300 0.045 0.000 1.195 60 I CB 1.663 39.683 38.000 0.034 0.000 1.350 60 I HN 0.527 nan 8.210 nan 0.000 0.464 61 P HA 0.066 nan 4.420 nan 0.000 0.266 61 P C 0.555 177.893 177.300 0.064 0.000 1.193 61 P CA -0.035 63.099 63.100 0.056 0.000 0.770 61 P CB 0.815 32.554 31.700 0.066 0.000 0.836 62 L N 0.452 121.710 121.223 0.059 0.000 2.477 62 L HA 0.203 4.543 4.340 -0.000 0.000 0.220 62 L C 1.375 178.335 176.870 0.150 0.000 1.106 62 L CA 0.241 55.113 54.840 0.054 0.000 0.851 62 L CB -0.365 41.699 42.059 0.009 0.000 0.994 62 L HN 0.471 nan 8.230 nan 0.000 0.462 63 G N -0.307 108.593 108.800 0.167 0.000 2.451 63 G HA2 0.332 4.292 3.960 -0.000 0.000 0.303 63 G HA3 0.332 4.292 3.960 -0.000 0.000 0.303 63 G C -0.023 174.982 174.900 0.174 0.000 1.166 63 G CA -0.434 44.801 45.100 0.225 0.000 0.884 63 G HN 0.261 nan 8.290 nan 0.000 0.514 64 C N 1.075 120.363 119.300 -0.019 0.000 2.705 64 C HA 0.446 4.906 4.460 -0.000 0.000 0.382 64 C C 2.266 177.170 174.990 -0.143 0.000 1.322 64 C CA 0.379 59.151 59.018 -0.411 0.000 2.290 64 C CB 0.425 27.776 27.740 -0.648 0.000 2.650 64 C HN 0.957 nan 8.230 nan 0.000 0.695 65 T N 0.419 114.905 114.554 -0.115 0.000 2.777 65 T HA -0.135 4.215 4.350 -0.000 0.000 0.266 65 T C 1.632 176.328 174.700 -0.008 0.000 1.040 65 T CA 1.573 63.670 62.100 -0.005 0.000 1.141 65 T CB -0.350 68.563 68.868 0.076 0.000 0.868 65 T HN 0.647 nan 8.240 nan 0.000 0.444 66 I N 1.486 122.035 120.570 -0.036 0.000 2.163 66 I HA -0.139 4.031 4.170 -0.000 0.000 0.243 66 I C 3.017 179.123 176.117 -0.019 0.000 1.085 66 I CA 0.504 61.787 61.300 -0.028 0.000 1.347 66 I CB -1.659 36.313 38.000 -0.046 0.000 1.044 66 I HN 0.410 nan 8.210 nan 0.000 0.408 67 C N 0.758 120.043 119.300 -0.025 0.000 2.398 67 C HA -0.196 4.264 4.460 -0.000 0.000 0.276 67 C C 2.989 177.980 174.990 0.002 0.000 1.222 67 C CA 0.878 59.891 59.018 -0.007 0.000 1.746 67 C CB -1.075 26.665 27.740 -0.000 0.000 2.039 67 C HN 0.448 nan 8.230 nan 0.000 0.470 68 R N 0.655 121.158 120.500 0.006 0.000 2.091 68 R HA -0.130 4.210 4.340 -0.000 0.000 0.238 68 R C 2.252 178.558 176.300 0.010 0.000 1.136 68 R CA 1.320 57.428 56.100 0.013 0.000 0.959 68 R CB -0.267 30.047 30.300 0.023 0.000 0.856 68 R HN 0.621 nan 8.270 nan 0.000 0.437 69 K N 0.256 120.663 120.400 0.010 0.000 2.062 69 K HA -0.086 4.234 4.320 -0.000 0.000 0.205 69 K C 1.988 178.590 176.600 0.004 0.000 1.051 69 K CA 0.921 57.213 56.287 0.009 0.000 0.941 69 K CB -0.078 32.429 32.500 0.012 0.000 0.719 69 K HN 0.039 nan 8.250 nan 0.000 0.440 70 R N 1.278 121.779 120.500 0.001 0.000 2.339 70 R HA 0.018 4.358 4.340 -0.000 0.000 0.199 70 R C -0.083 176.219 176.300 0.003 0.000 1.018 70 R CA 0.317 56.417 56.100 0.001 0.000 1.036 70 R CB -0.043 30.257 30.300 -0.001 0.000 0.899 70 R HN 0.105 nan 8.270 nan 0.000 0.473 71 K N -0.316 120.086 120.400 0.003 0.000 3.012 71 K HA -0.181 4.139 4.320 -0.000 0.000 0.259 71 K C 0.015 176.618 176.600 0.006 0.000 0.989 71 K CA 0.908 57.197 56.287 0.004 0.000 0.728 71 K CB -1.939 30.562 32.500 0.001 0.000 1.260 71 K HN 0.198 nan 8.250 nan 0.000 0.480 72 V N -2.776 117.143 119.914 0.008 0.000 3.267 72 V HA 0.436 4.556 4.120 -0.000 0.000 0.317 72 V C 0.315 176.418 176.094 0.014 0.000 1.131 72 V CA -0.990 61.316 62.300 0.010 0.000 1.031 72 V CB 1.842 33.671 31.823 0.010 0.000 1.159 72 V HN 0.199 nan 8.190 nan 0.000 0.454 73 K N 0.733 121.143 120.400 0.017 0.000 2.262 73 K HA 0.410 4.730 4.320 -0.000 0.000 0.282 73 K C -0.529 176.089 176.600 0.030 0.000 1.066 73 K CA -0.422 55.879 56.287 0.022 0.000 0.901 73 K CB 0.687 33.199 32.500 0.019 0.000 1.089 73 K HN 0.977 nan 8.250 nan 0.000 0.476 74 C N 4.609 123.933 119.300 0.040 0.000 2.644 74 C HA 0.129 4.589 4.460 -0.000 0.000 0.417 74 C C 1.431 176.461 174.990 0.067 0.000 1.304 74 C CA -0.311 58.742 59.018 0.058 0.000 2.035 74 C CB -0.098 27.691 27.740 0.081 0.000 2.673 74 C HN 1.030 nan 8.230 nan 0.000 0.602 75 D N 2.042 122.488 120.400 0.077 0.000 2.339 75 D HA -0.028 4.611 4.640 -0.000 0.000 0.217 75 D C 0.703 177.053 176.300 0.083 0.000 1.050 75 D CA 0.013 54.053 54.000 0.067 0.000 0.856 75 D CB -0.165 40.670 40.800 0.058 0.000 0.922 75 D HN 0.822 nan 8.370 nan 0.000 0.518 76 K N -0.476 120.011 120.400 0.145 0.000 3.104 76 K HA -0.233 4.087 4.320 -0.000 0.000 0.285 76 K C 0.360 177.002 176.600 0.070 0.000 1.136 76 K CA 0.175 56.551 56.287 0.148 0.000 0.842 76 K CB -1.588 30.927 32.500 0.024 0.000 1.217 76 K HN 0.234 nan 8.250 nan 0.000 0.467 77 L N 1.152 122.448 121.223 0.121 0.000 2.482 77 L HA 0.093 4.433 4.340 -0.000 0.000 0.273 77 L C 0.501 177.433 176.870 0.103 0.000 1.228 77 L CA 0.781 55.666 54.840 0.075 0.000 0.827 77 L CB 0.444 42.554 42.059 0.086 0.000 1.099 77 L HN 0.051 nan 8.230 nan 0.000 0.494 78 R N 2.560 123.076 120.500 0.027 0.000 2.771 78 R HA 0.360 4.700 4.340 -0.000 0.000 0.274 78 R C -1.845 174.438 176.300 -0.028 0.000 0.987 78 R CA -1.379 54.722 56.100 0.001 0.000 0.908 78 R CB 0.954 31.193 30.300 -0.102 0.000 1.213 78 R HN 0.485 nan 8.270 nan 0.000 0.468 79 P HA 0.036 nan 4.420 nan 0.000 0.233 79 P C -0.586 176.494 177.300 -0.366 0.000 1.167 79 P CA 1.009 63.953 63.100 -0.260 0.000 0.770 79 P CB 0.293 31.739 31.700 -0.424 0.000 0.837 80 H N -1.165 117.998 119.070 0.156 0.000 2.667 80 H HA 0.222 4.778 4.556 -0.000 0.000 0.353 80 H C 0.098 175.502 175.328 0.125 0.000 1.072 80 H CA -1.504 54.616 56.048 0.121 0.000 1.214 80 H CB 0.912 30.717 29.762 0.071 0.000 1.600 80 H HN 0.065 nan 8.280 nan 0.000 0.527 81 C N 2.204 121.639 119.300 0.224 0.000 2.689 81 C HA 0.075 4.535 4.460 -0.000 0.000 0.409 81 C C 2.122 177.183 174.990 0.118 0.000 1.293 81 C CA -0.338 58.786 59.018 0.177 0.000 2.136 81 C CB 0.609 28.441 27.740 0.153 0.000 2.719 81 C HN 0.869 nan 8.230 nan 0.000 0.644 82 Q N 0.896 120.753 119.800 0.095 0.000 2.002 82 Q HA -0.183 4.157 4.340 -0.000 0.000 0.204 82 Q C 2.367 178.399 176.000 0.053 0.000 0.988 82 Q CA 2.624 58.468 55.803 0.068 0.000 0.843 82 Q CB -0.512 28.258 28.738 0.054 0.000 0.908 82 Q HN 0.968 nan 8.270 nan 0.000 0.420 83 Q N -0.905 118.923 119.800 0.047 0.000 2.156 83 Q HA -0.225 4.114 4.340 -0.000 0.000 0.211 83 Q C 2.109 178.125 176.000 0.026 0.000 0.995 83 Q CA 2.248 58.070 55.803 0.032 0.000 0.877 83 Q CB -0.629 28.126 28.738 0.029 0.000 0.920 83 Q HN 0.540 nan 8.270 nan 0.000 0.416 84 C N -1.119 118.198 119.300 0.028 0.000 2.450 84 C HA -0.053 4.407 4.460 -0.000 0.000 0.279 84 C C 2.528 177.532 174.990 0.024 0.000 1.335 84 C CA 1.218 60.245 59.018 0.015 0.000 1.749 84 C CB -1.039 26.703 27.740 0.003 0.000 1.963 84 C HN 0.617 nan 8.230 nan 0.000 0.501 85 T N 0.142 114.721 114.554 0.041 0.000 2.857 85 T HA -0.161 4.189 4.350 -0.000 0.000 0.266 85 T C 1.927 176.644 174.700 0.029 0.000 1.048 85 T CA 1.007 63.130 62.100 0.039 0.000 1.139 85 T CB -0.206 68.694 68.868 0.055 0.000 0.874 85 T HN 0.569 nan 8.240 nan 0.000 0.455 86 K N 1.096 121.513 120.400 0.028 0.000 2.152 86 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 86 K C 1.801 178.412 176.600 0.018 0.000 1.048 86 K CA 1.572 57.872 56.287 0.022 0.000 0.933 86 K CB -0.090 32.422 32.500 0.021 0.000 0.721 86 K HN 0.497 nan 8.250 nan 0.000 0.447 87 T N -3.800 110.765 114.554 0.018 0.000 3.145 87 T HA 0.254 4.604 4.350 -0.000 0.000 0.255 87 T C 1.137 175.852 174.700 0.024 0.000 1.039 87 T CA 0.313 62.423 62.100 0.017 0.000 0.928 87 T CB 0.683 69.559 68.868 0.013 0.000 1.029 87 T HN 0.332 nan 8.240 nan 0.000 0.554 88 G N 1.740 110.555 108.800 0.026 0.000 2.220 88 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.269 88 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.269 88 G C 0.886 175.835 174.900 0.082 0.000 0.977 88 G CA 0.622 45.743 45.100 0.034 0.000 0.634 88 G HN 1.395 nan 8.290 nan 0.000 0.539 89 V N -1.598 118.359 119.914 0.072 0.000 3.602 89 V HA 0.641 4.760 4.120 -0.000 0.000 0.289 89 V C 2.400 178.500 176.094 0.010 0.000 1.265 89 V CA 0.958 63.303 62.300 0.074 0.000 1.202 89 V CB -0.624 31.188 31.823 -0.018 0.000 1.012 89 V HN 1.266 nan 8.190 nan 0.000 0.431 90 A N 2.138 124.980 122.820 0.037 0.000 1.927 90 A HA -0.281 4.039 4.320 -0.000 0.000 0.220 90 A C 2.139 179.552 177.584 -0.285 0.000 1.185 90 A CA 2.318 54.284 52.037 -0.119 0.000 0.639 90 A CB -1.056 17.873 19.000 -0.118 0.000 0.820 90 A HN 0.980 nan 8.150 nan 0.000 0.451 91 H N -0.574 118.330 119.070 -0.276 0.000 2.541 91 H HA 0.030 4.586 4.556 0.000 0.000 0.289 91 H C 1.399 176.638 175.328 -0.148 0.000 1.054 91 H CA 1.414 57.320 56.048 -0.238 0.000 1.250 91 H CB -0.677 29.011 29.762 -0.123 0.000 1.369 91 H HN 0.503 nan 8.280 nan 0.000 0.578 92 L N 0.047 120.974 121.223 -0.494 0.000 2.590 92 L HA 0.135 4.475 4.340 -0.000 0.000 0.227 92 L C 0.991 177.773 176.870 -0.147 0.000 1.099 92 L CA -0.312 54.306 54.840 -0.370 0.000 0.872 92 L CB 0.401 42.191 42.059 -0.449 0.000 1.088 92 L HN 0.158 nan 8.230 nan 0.000 0.479 93 C N 1.545 120.785 119.300 -0.099 0.000 2.638 93 C HA 0.117 4.577 4.460 -0.000 0.000 0.410 93 C C 0.318 175.338 174.990 0.050 0.000 1.404 93 C CA 0.084 59.084 59.018 -0.030 0.000 1.651 93 C CB -1.434 26.332 27.740 0.044 0.000 2.495 93 C HN 0.445 nan 8.230 nan 0.000 0.606 94 H N 3.728 122.675 119.070 -0.206 0.000 2.856 94 H HA 0.495 5.051 4.556 -0.000 0.000 0.355 94 H C -1.739 173.422 175.328 -0.280 0.000 1.079 94 H CA -0.457 55.492 56.048 -0.164 0.000 1.240 94 H CB 0.618 30.338 29.762 -0.070 0.000 1.701 94 H HN 0.701 nan 8.280 nan 0.000 0.527 95 Y N 4.601 124.592 120.300 -0.515 0.000 2.328 95 Y HA 0.277 4.826 4.550 -0.000 0.000 0.337 95 Y C 0.420 175.923 175.900 -0.662 0.000 1.008 95 Y CA -0.899 56.935 58.100 -0.443 0.000 1.129 95 Y CB 1.217 39.555 38.460 -0.203 0.000 1.185 95 Y HN 0.489 nan 8.280 nan 0.000 0.476 96 M N 2.683 122.124 119.600 -0.265 0.000 2.248 96 M HA 0.056 4.536 4.480 -0.000 0.000 0.337 96 M C 0.502 176.786 176.300 -0.027 0.000 1.121 96 M CA 0.989 56.215 55.300 -0.123 0.000 1.155 96 M CB 0.552 33.159 32.600 0.011 0.000 1.514 96 M HN 0.724 nan 8.290 nan 0.000 0.452 97 E N 0.201 120.410 120.200 0.016 0.000 2.572 97 E HA 0.140 4.490 4.350 -0.000 0.000 0.220 97 E C -0.229 176.386 176.600 0.026 0.000 0.945 97 E CA 0.092 56.504 56.400 0.021 0.000 1.070 97 E CB 0.951 30.670 29.700 0.032 0.000 1.090 97 E HN 0.618 nan 8.360 nan 0.000 0.506 98 Q N 0.154 119.975 119.800 0.036 0.000 2.882 98 Q HA 0.303 4.643 4.340 -0.000 0.000 0.315 98 Q C -0.314 175.717 176.000 0.051 0.000 1.004 98 Q CA -0.725 55.098 55.803 0.034 0.000 0.777 98 Q CB 1.800 30.551 28.738 0.021 0.000 1.506 98 Q HN 0.075 nan 8.270 nan 0.000 0.489 99 T N -2.974 111.615 114.554 0.058 0.000 2.788 99 T HA 0.063 4.413 4.350 -0.000 0.000 0.287 99 T C 0.520 175.296 174.700 0.126 0.000 1.007 99 T CA -0.415 61.747 62.100 0.104 0.000 1.005 99 T CB 0.526 69.458 68.868 0.108 0.000 1.012 99 T HN 0.777 nan 8.240 nan 0.000 0.530 100 W N 1.338 122.653 121.300 0.026 0.000 2.318 100 W HA -0.074 4.586 4.660 -0.000 0.000 0.313 100 W C 2.426 178.959 176.519 0.023 0.000 1.221 100 W CA 2.183 59.544 57.345 0.027 0.000 1.266 100 W CB -0.792 28.680 29.460 0.021 0.000 1.150 100 W HN 0.877 nan 8.180 nan 0.000 0.496 101 A N 0.238 123.187 122.820 0.216 0.000 1.902 101 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 101 A C 1.800 179.307 177.584 -0.130 0.000 1.181 101 A CA 1.958 54.009 52.037 0.024 0.000 0.623 101 A CB -0.896 18.239 19.000 0.226 0.000 0.818 101 A HN 0.512 nan 8.150 nan 0.000 0.443 102 E N -0.645 119.521 120.200 -0.056 0.000 2.051 102 E HA -0.222 4.128 4.350 -0.000 0.000 0.192 102 E C 2.058 178.586 176.600 -0.121 0.000 0.991 102 E CA 1.286 57.649 56.400 -0.062 0.000 0.799 102 E CB -0.168 29.521 29.700 -0.017 0.000 0.748 102 E HN 0.804 nan 8.360 nan 0.000 0.449 103 E N 0.687 120.794 120.200 -0.155 0.000 2.077 103 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 103 E C 2.036 178.455 176.600 -0.302 0.000 0.989 103 E CA 1.058 57.349 56.400 -0.183 0.000 0.800 103 E CB -0.061 29.545 29.700 -0.156 0.000 0.746 103 E HN 0.243 nan 8.360 nan 0.000 0.452 104 A N 0.868 123.371 122.820 -0.529 0.000 1.883 104 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 104 A C 2.078 179.469 177.584 -0.322 0.000 1.186 104 A CA 1.916 53.581 52.037 -0.620 0.000 0.624 104 A CB -0.656 17.648 19.000 -1.159 0.000 0.822 104 A HN 0.328 nan 8.150 nan 0.000 0.444 105 E N 0.127 120.188 120.200 -0.231 0.000 2.110 105 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 105 E C 1.919 178.456 176.600 -0.104 0.000 0.988 105 E CA 1.749 58.072 56.400 -0.128 0.000 0.804 105 E CB -0.216 29.434 29.700 -0.082 0.000 0.745 105 E HN 0.611 nan 8.360 nan 0.000 0.458 106 K N 0.043 120.377 120.400 -0.109 0.000 2.057 106 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 106 K C 2.081 178.629 176.600 -0.086 0.000 1.049 106 K CA 1.343 57.581 56.287 -0.082 0.000 0.931 106 K CB -0.028 32.428 32.500 -0.073 0.000 0.714 106 K HN 0.087 nan 8.250 nan 0.000 0.440 107 E N 0.686 120.817 120.200 -0.115 0.000 2.150 107 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 107 E C 1.950 178.501 176.600 -0.081 0.000 0.985 107 E CA 0.724 57.063 56.400 -0.102 0.000 0.814 107 E CB -0.055 29.569 29.700 -0.128 0.000 0.752 107 E HN 0.123 nan 8.360 nan 0.000 0.466 108 L N 0.328 121.500 121.223 -0.085 0.000 2.056 108 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 108 L C 2.169 179.012 176.870 -0.044 0.000 1.078 108 L CA 1.056 55.861 54.840 -0.060 0.000 0.749 108 L CB -0.548 41.475 42.059 -0.060 0.000 0.901 108 L HN 0.113 nan 8.230 nan 0.000 0.433 109 L N -0.732 120.464 121.223 -0.046 0.000 2.056 109 L HA -0.191 4.149 4.340 -0.000 0.000 0.207 109 L C 2.492 179.343 176.870 -0.032 0.000 1.078 109 L CA 1.529 56.349 54.840 -0.034 0.000 0.749 109 L CB -0.992 41.048 42.059 -0.033 0.000 0.901 109 L HN 0.223 nan 8.230 nan 0.000 0.433 110 K N -0.367 120.010 120.400 -0.039 0.000 2.032 110 K HA -0.188 4.132 4.320 -0.000 0.000 0.209 110 K C 1.750 178.332 176.600 -0.030 0.000 1.048 110 K CA 1.601 57.867 56.287 -0.035 0.000 0.927 110 K CB -0.040 32.433 32.500 -0.045 0.000 0.712 110 K HN 0.270 nan 8.250 nan 0.000 0.441 111 D N -0.030 120.350 120.400 -0.033 0.000 2.123 111 D HA -0.179 4.461 4.640 -0.000 0.000 0.196 111 D C 1.621 177.909 176.300 -0.020 0.000 0.992 111 D CA 1.106 55.091 54.000 -0.026 0.000 0.833 111 D CB -0.421 40.364 40.800 -0.026 0.000 0.954 111 D HN 0.199 nan 8.370 nan 0.000 0.455 112 N N 0.740 119.429 118.700 -0.020 0.000 2.244 112 N HA -0.146 4.594 4.740 -0.000 0.000 0.183 112 N C 1.514 177.016 175.510 -0.013 0.000 1.016 112 N CA 0.838 53.879 53.050 -0.015 0.000 0.866 112 N CB 0.081 38.559 38.487 -0.015 0.000 0.980 112 N HN 0.245 nan 8.380 nan 0.000 0.430 113 E N 0.041 120.231 120.200 -0.015 0.000 2.072 113 E HA -0.117 4.233 4.350 -0.000 0.000 0.190 113 E C 2.031 178.623 176.600 -0.012 0.000 0.982 113 E CA 0.412 56.804 56.400 -0.013 0.000 0.803 113 E CB -0.159 29.532 29.700 -0.015 0.000 0.755 113 E HN 0.373 nan 8.360 nan 0.000 0.453 114 L N 1.331 122.545 121.223 -0.014 0.000 2.013 114 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 114 L C 2.746 179.609 176.870 -0.010 0.000 1.073 114 L CA 1.763 56.595 54.840 -0.013 0.000 0.753 114 L CB -0.290 41.760 42.059 -0.015 0.000 0.890 114 L HN 0.103 nan 8.230 nan 0.000 0.432 115 K N 0.000 120.394 120.400 -0.010 0.000 2.063 115 K HA -0.247 4.073 4.320 -0.000 0.000 0.208 115 K C 2.116 178.712 176.600 -0.007 0.000 1.048 115 K CA 1.717 57.999 56.287 -0.008 0.000 0.928 115 K CB -0.016 32.479 32.500 -0.008 0.000 0.713 115 K HN 0.298 nan 8.250 nan 0.000 0.442 116 K N 0.561 120.956 120.400 -0.007 0.000 2.057 116 K HA -0.108 4.212 4.320 -0.000 0.000 0.207 116 K C 2.220 178.816 176.600 -0.006 0.000 1.049 116 K CA 1.357 57.641 56.287 -0.006 0.000 0.931 116 K CB -0.150 32.346 32.500 -0.006 0.000 0.714 116 K HN 0.143 nan 8.250 nan 0.000 0.440 117 L N 0.746 121.965 121.223 -0.006 0.000 1.970 117 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 117 L C 2.631 179.498 176.870 -0.005 0.000 1.071 117 L CA 1.473 56.310 54.840 -0.006 0.000 0.751 117 L CB -0.431 41.623 42.059 -0.007 0.000 0.889 117 L HN 0.190 nan 8.230 nan 0.000 0.432 118 R N -0.127 120.370 120.500 -0.005 0.000 2.112 118 R HA -0.230 4.109 4.340 -0.000 0.000 0.242 118 R C 2.193 178.491 176.300 -0.004 0.000 1.137 118 R CA 2.024 58.122 56.100 -0.005 0.000 0.944 118 R CB -0.446 29.852 30.300 -0.005 0.000 0.857 118 R HN 0.496 nan 8.270 nan 0.000 0.435 119 E N -0.036 120.162 120.200 -0.004 0.000 2.023 119 E HA -0.248 4.102 4.350 -0.000 0.000 0.196 119 E C 2.130 178.728 176.600 -0.003 0.000 1.003 119 E CA 1.174 57.572 56.400 -0.003 0.000 0.809 119 E CB -0.198 29.500 29.700 -0.003 0.000 0.755 119 E HN 0.226 nan 8.360 nan 0.000 0.449 120 R N 0.683 121.181 120.500 -0.003 0.000 2.119 120 R HA -0.201 4.139 4.340 -0.000 0.000 0.246 120 R C 2.234 178.532 176.300 -0.003 0.000 1.146 120 R CA 1.546 57.644 56.100 -0.003 0.000 0.962 120 R CB -0.221 30.077 30.300 -0.003 0.000 0.863 120 R HN 0.056 nan 8.270 nan 0.000 0.442 121 V N 0.838 120.750 119.914 -0.003 0.000 2.379 121 V HA -0.185 3.935 4.120 -0.000 0.000 0.245 121 V C 2.206 178.299 176.094 -0.002 0.000 1.044 121 V CA 1.712 64.010 62.300 -0.003 0.000 1.036 121 V CB -0.355 31.466 31.823 -0.003 0.000 0.664 121 V HN 0.348 nan 8.190 nan 0.000 0.453 122 K N -0.231 120.168 120.400 -0.002 0.000 2.097 122 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 122 K C 2.521 179.120 176.600 -0.002 0.000 1.049 122 K CA 1.591 57.877 56.287 -0.002 0.000 0.933 122 K CB -0.303 32.195 32.500 -0.002 0.000 0.717 122 K HN 0.399 nan 8.250 nan 0.000 0.442 123 S N 1.218 116.916 115.700 -0.002 0.000 2.348 123 S HA -0.069 4.401 4.470 -0.000 0.000 0.221 123 S C 1.936 176.535 174.600 -0.002 0.000 1.033 123 S CA 0.901 59.100 58.200 -0.002 0.000 1.010 123 S CB -0.162 63.036 63.200 -0.002 0.000 0.891 123 S HN 0.201 nan 8.310 nan 0.000 0.442 124 L N 0.921 122.143 121.223 -0.002 0.000 2.131 124 L HA -0.093 4.247 4.340 -0.000 0.000 0.210 124 L C 2.677 179.547 176.870 -0.002 0.000 1.092 124 L CA 1.354 56.193 54.840 -0.002 0.000 0.759 124 L CB -0.521 41.537 42.059 -0.002 0.000 0.903 124 L HN 0.337 nan 8.230 nan 0.000 0.435 125 E N 0.564 120.763 120.200 -0.002 0.000 2.049 125 E HA -0.275 4.075 4.350 -0.000 0.000 0.198 125 E C 2.122 178.721 176.600 -0.001 0.000 1.007 125 E CA 1.589 57.988 56.400 -0.002 0.000 0.809 125 E CB -0.043 29.657 29.700 -0.002 0.000 0.749 125 E HN 0.210 nan 8.360 nan 0.000 0.450 126 K N -0.553 119.846 120.400 -0.001 0.000 1.978 126 K HA -0.185 4.135 4.320 -0.000 0.000 0.214 126 K C 2.156 178.756 176.600 -0.001 0.000 1.049 126 K CA 2.136 58.422 56.287 -0.001 0.000 0.939 126 K CB -0.579 31.921 32.500 -0.001 0.000 0.721 126 K HN 0.132 nan 8.250 nan 0.000 0.441 127 T N 1.792 116.345 114.554 -0.001 0.000 2.684 127 T HA -0.216 4.134 4.350 -0.000 0.000 0.267 127 T C 1.008 175.707 174.700 -0.001 0.000 1.032 127 T CA 1.476 63.575 62.100 -0.001 0.000 1.155 127 T CB -0.280 68.587 68.868 -0.001 0.000 0.857 127 T HN 0.144 nan 8.240 nan 0.000 0.457 128 L N 0.000 121.222 121.223 -0.001 0.000 0.000 128 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 128 L CA 0.000 54.839 54.840 -0.001 0.000 0.000 128 L CB 0.000 42.058 42.059 -0.001 0.000 0.000 128 L HN 0.000 nan 8.230 nan 0.000 0.000