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 1pcf_1_E DATA FIRST_RESID 62 DATA SEQUENCE AMFQIGKMRY VSVRDFKGKV LIDIREYWMD PEGEMKPGRK GISLNPEQWS DATA SEQUENCE QLKEQISDID DAVRKL 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 62 A HA 0.000 nan 4.320 nan 0.000 0.244 62 A C 0.000 177.370 177.584 -0.357 0.000 1.274 62 A CA 0.000 51.901 52.037 -0.226 0.000 0.836 62 A CB 0.000 18.922 19.000 -0.131 0.000 0.831 63 M N 1.736 120.985 119.600 -0.585 0.000 2.393 63 M HA 0.607 5.087 4.480 -0.000 0.000 0.316 63 M C -1.719 174.180 176.300 -0.669 0.000 1.087 63 M CA -0.028 55.005 55.300 -0.445 0.000 0.937 63 M CB 1.234 33.616 32.600 -0.363 0.000 1.668 63 M HN 0.610 nan 8.290 nan 0.000 0.438 64 F N 1.148 121.166 119.950 0.113 0.000 2.507 64 F HA 0.391 4.918 4.527 -0.000 0.000 0.328 64 F C 0.409 176.259 175.800 0.083 0.000 1.136 64 F CA -0.695 57.355 58.000 0.085 0.000 0.930 64 F CB 1.487 40.500 39.000 0.022 0.000 1.166 64 F HN 0.498 nan 8.300 nan 0.000 0.436 65 Q N 4.292 124.164 119.800 0.121 0.000 2.288 65 Q HA 0.383 4.723 4.340 -0.000 0.000 0.258 65 Q C 0.553 176.463 176.000 -0.151 0.000 0.957 65 Q CA -0.075 55.575 55.803 -0.255 0.000 0.919 65 Q CB 0.936 29.512 28.738 -0.269 0.000 1.185 65 Q HN 0.914 nan 8.270 nan 0.000 0.408 66 I N 0.250 120.691 120.570 -0.215 0.000 4.154 66 I HA 0.578 4.748 4.170 -0.000 0.000 0.334 66 I C 0.368 176.417 176.117 -0.114 0.000 1.371 66 I CA -0.326 60.917 61.300 -0.096 0.000 1.110 66 I CB 0.966 38.953 38.000 -0.021 0.000 1.085 66 I HN 0.521 nan 8.210 nan 0.000 0.398 67 G N 1.080 109.763 108.800 -0.195 0.000 2.495 67 G HA2 0.233 4.193 3.960 -0.000 0.000 0.294 67 G HA3 0.233 4.193 3.960 -0.000 0.000 0.294 67 G C -1.777 173.011 174.900 -0.187 0.000 1.397 67 G CA -0.924 44.092 45.100 -0.139 0.000 0.790 67 G HN 0.075 nan 8.290 nan 0.000 0.486 68 K N 0.676 121.011 120.400 -0.110 0.000 2.447 68 K HA 0.273 4.593 4.320 -0.000 0.000 0.281 68 K C 0.679 177.236 176.600 -0.072 0.000 1.031 68 K CA 0.017 56.253 56.287 -0.085 0.000 1.019 68 K CB 0.030 32.501 32.500 -0.049 0.000 0.918 68 K HN 0.483 nan 8.250 nan 0.000 0.476 69 M N 0.601 120.184 119.600 -0.029 0.000 2.899 69 M HA -0.246 4.234 4.480 -0.000 0.000 0.195 69 M C -0.771 175.611 176.300 0.137 0.000 0.603 69 M CA 1.379 56.743 55.300 0.107 0.000 0.712 69 M CB -2.196 30.438 32.600 0.057 0.000 2.569 69 M HN 0.688 nan 8.290 nan 0.000 0.406 70 R N -0.681 119.743 120.500 -0.126 0.000 2.532 70 R HA 0.709 5.049 4.340 -0.000 0.000 0.297 70 R C -1.347 174.785 176.300 -0.280 0.000 0.984 70 R CA -0.342 55.751 56.100 -0.011 0.000 0.884 70 R CB 1.730 32.014 30.300 -0.027 0.000 1.182 70 R HN 0.069 nan 8.270 nan 0.000 0.442 71 Y N 0.588 120.976 120.300 0.147 0.000 2.512 71 Y HA 0.394 4.944 4.550 -0.000 0.000 0.348 71 Y C -0.223 175.758 175.900 0.135 0.000 0.990 71 Y CA -1.016 57.115 58.100 0.052 0.000 1.033 71 Y CB 2.049 40.384 38.460 -0.209 0.000 1.259 71 Y HN 0.150 nan 8.280 nan 0.000 0.461 72 V N 2.184 122.254 119.914 0.259 0.000 2.383 72 V HA 0.370 4.490 4.120 -0.000 0.000 0.275 72 V C -0.084 176.153 176.094 0.238 0.000 1.036 72 V CA -0.450 61.965 62.300 0.191 0.000 0.889 72 V CB 1.258 33.138 31.823 0.096 0.000 0.985 72 V HN 0.765 nan 8.190 nan 0.000 0.459 73 S N 4.650 120.442 115.700 0.153 0.000 2.451 73 S HA 0.693 5.163 4.470 -0.000 0.000 0.301 73 S C -0.757 173.877 174.600 0.056 0.000 1.116 73 S CA -0.495 57.766 58.200 0.101 0.000 1.093 73 S CB 1.384 64.648 63.200 0.108 0.000 1.017 73 S HN 0.467 nan 8.310 nan 0.000 0.482 74 V N 6.657 126.619 119.914 0.080 0.000 2.409 74 V HA 0.702 4.822 4.120 -0.000 0.000 0.291 74 V C -0.038 176.078 176.094 0.037 0.000 1.020 74 V CA -0.673 61.650 62.300 0.038 0.000 0.848 74 V CB 1.207 33.081 31.823 0.084 0.000 0.990 74 V HN 0.986 nan 8.190 nan 0.000 0.430 75 R N 2.128 122.646 120.500 0.030 0.000 2.734 75 R HA 0.549 4.889 4.340 -0.000 0.000 0.271 75 R C -1.694 174.651 176.300 0.075 0.000 1.021 75 R CA -0.907 55.223 56.100 0.050 0.000 0.893 75 R CB 1.954 32.286 30.300 0.054 0.000 1.244 75 R HN 0.526 nan 8.270 nan 0.000 0.464 76 D N 1.607 122.057 120.400 0.083 0.000 2.274 76 D HA 0.208 4.848 4.640 -0.000 0.000 0.239 76 D C -1.377 175.020 176.300 0.160 0.000 1.104 76 D CA -0.242 53.819 54.000 0.102 0.000 0.840 76 D CB 1.034 41.870 40.800 0.061 0.000 1.100 76 D HN 0.456 nan 8.370 nan 0.000 0.477 77 F N 4.357 124.311 119.950 0.006 0.000 2.434 77 F HA 0.290 4.817 4.527 -0.000 0.000 0.367 77 F C 0.319 176.122 175.800 0.005 0.000 1.093 77 F CA -0.696 57.306 58.000 0.005 0.000 1.085 77 F CB 0.340 39.344 39.000 0.006 0.000 1.322 77 F HN 0.495 nan 8.300 nan 0.000 0.452 78 K N 4.535 124.763 120.400 -0.288 0.000 3.117 78 K HA -0.181 4.139 4.320 -0.000 0.000 0.269 78 K C 0.898 177.431 176.600 -0.110 0.000 1.098 78 K CA 0.754 56.869 56.287 -0.286 0.000 0.785 78 K CB -1.596 30.595 32.500 -0.514 0.000 1.242 78 K HN 1.385 nan 8.250 nan 0.000 0.491 79 G N -0.339 108.438 108.800 -0.038 0.000 2.199 79 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.254 79 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.254 79 G C -0.110 174.811 174.900 0.036 0.000 0.982 79 G CA 0.818 45.917 45.100 -0.000 0.000 0.632 79 G HN 0.319 nan 8.290 nan 0.000 0.529 80 K N 0.171 120.616 120.400 0.075 0.000 2.221 80 K HA 0.654 4.974 4.320 -0.000 0.000 0.258 80 K C -0.121 176.557 176.600 0.129 0.000 0.944 80 K CA -0.879 55.473 56.287 0.109 0.000 0.823 80 K CB 2.939 35.529 32.500 0.151 0.000 1.113 80 K HN 0.019 nan 8.250 nan 0.000 0.431 81 V N 4.549 124.518 119.914 0.091 0.000 2.498 81 V HA 0.299 4.419 4.120 -0.000 0.000 0.279 81 V C -0.199 175.929 176.094 0.057 0.000 1.048 81 V CA -0.549 61.794 62.300 0.072 0.000 0.967 81 V CB 0.589 32.445 31.823 0.054 0.000 0.988 81 V HN 0.554 nan 8.190 nan 0.000 0.473 82 L N 5.795 127.037 121.223 0.032 0.000 2.365 82 L HA 0.611 4.951 4.340 -0.000 0.000 0.273 82 L C -1.043 175.789 176.870 -0.063 0.000 1.000 82 L CA -0.683 54.146 54.840 -0.017 0.000 0.819 82 L CB 2.232 44.257 42.059 -0.057 0.000 1.284 82 L HN 0.473 nan 8.230 nan 0.000 0.418 83 I N 2.322 122.827 120.570 -0.108 0.000 2.371 83 I HA 0.249 4.419 4.170 -0.000 0.000 0.282 83 I C -0.230 175.805 176.117 -0.137 0.000 1.031 83 I CA 0.027 61.194 61.300 -0.221 0.000 1.180 83 I CB 1.147 38.851 38.000 -0.494 0.000 1.336 83 I HN 0.435 nan 8.210 nan 0.000 0.467 84 D N 7.482 127.835 120.400 -0.079 0.000 2.256 84 D HA 0.435 5.075 4.640 -0.000 0.000 0.240 84 D C -0.769 175.547 176.300 0.027 0.000 1.062 84 D CA -0.403 53.582 54.000 -0.025 0.000 0.832 84 D CB 1.482 42.273 40.800 -0.016 0.000 1.135 84 D HN 0.323 nan 8.370 nan 0.000 0.484 85 I N 4.160 124.751 120.570 0.036 0.000 2.354 85 I HA 0.424 4.594 4.170 -0.000 0.000 0.286 85 I C 0.270 176.439 176.117 0.087 0.000 1.007 85 I CA -0.535 60.811 61.300 0.076 0.000 1.167 85 I CB 1.464 39.504 38.000 0.066 0.000 1.320 85 I HN 0.191 nan 8.210 nan 0.000 0.458 86 R N 4.661 125.256 120.500 0.158 0.000 2.692 86 R HA 0.390 4.730 4.340 -0.000 0.000 0.269 86 R C -1.291 175.108 176.300 0.164 0.000 1.030 86 R CA -0.689 55.464 56.100 0.087 0.000 0.882 86 R CB 2.115 32.398 30.300 -0.029 0.000 1.250 86 R HN 0.534 nan 8.270 nan 0.000 0.465 87 E N 1.481 121.710 120.200 0.050 0.000 2.313 87 E HA 0.214 4.564 4.350 -0.000 0.000 0.272 87 E C -1.209 175.402 176.600 0.018 0.000 1.038 87 E CA -0.187 56.274 56.400 0.102 0.000 0.863 87 E CB 1.054 30.772 29.700 0.030 0.000 1.060 87 E HN 0.298 nan 8.360 nan 0.000 0.402 88 Y N 0.305 120.696 120.300 0.152 0.000 2.570 88 Y HA 0.364 4.914 4.550 -0.000 0.000 0.345 88 Y C -0.603 175.411 175.900 0.191 0.000 1.014 88 Y CA -0.744 57.486 58.100 0.217 0.000 1.063 88 Y CB 1.172 39.761 38.460 0.215 0.000 1.272 88 Y HN 0.505 nan 8.280 nan 0.000 0.477 89 W N 2.137 123.541 121.300 0.173 0.000 2.655 89 W HA 0.674 5.334 4.660 -0.000 0.000 0.358 89 W C -0.491 176.100 176.519 0.120 0.000 1.100 89 W CA -0.981 56.431 57.345 0.112 0.000 1.195 89 W CB 1.265 30.758 29.460 0.056 0.000 1.403 89 W HN 0.194 nan 8.180 nan 0.000 0.589 90 M N 3.458 123.257 119.600 0.332 0.000 2.227 90 M HA 0.195 4.675 4.480 -0.000 0.000 0.335 90 M C -0.507 175.910 176.300 0.195 0.000 1.053 90 M CA -0.665 54.760 55.300 0.209 0.000 0.973 90 M CB 0.717 33.398 32.600 0.134 0.000 1.623 90 M HN 0.593 nan 8.290 nan 0.000 0.434 91 D N 5.590 126.071 120.400 0.136 0.000 2.411 91 D HA 0.327 4.967 4.640 -0.000 0.000 0.251 91 D C -2.261 174.081 176.300 0.070 0.000 1.201 91 D CA -1.657 52.398 54.000 0.093 0.000 0.996 91 D CB -0.174 40.655 40.800 0.049 0.000 1.101 91 D HN 0.322 nan 8.370 nan 0.000 0.504 92 P HA -0.055 nan 4.420 nan 0.000 0.225 92 P C 0.365 177.683 177.300 0.029 0.000 1.148 92 P CA 0.953 64.077 63.100 0.040 0.000 0.779 92 P CB 0.099 31.817 31.700 0.030 0.000 0.780 93 E N -1.210 119.005 120.200 0.024 0.000 2.465 93 E HA 0.200 4.550 4.350 -0.000 0.000 0.191 93 E C 1.418 178.028 176.600 0.017 0.000 1.053 93 E CA 0.512 56.921 56.400 0.016 0.000 0.869 93 E CB -0.771 28.934 29.700 0.008 0.000 0.977 93 E HN 0.222 nan 8.360 nan 0.000 0.483 94 G N 1.538 110.354 108.800 0.027 0.000 2.157 94 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.248 94 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.248 94 G C -0.157 174.754 174.900 0.018 0.000 0.979 94 G CA 0.144 45.258 45.100 0.024 0.000 0.650 94 G HN 0.367 nan 8.290 nan 0.000 0.529 95 E N 0.477 120.690 120.200 0.022 0.000 2.266 95 E HA 0.566 4.916 4.350 -0.000 0.000 0.277 95 E C 0.501 177.124 176.600 0.039 0.000 1.018 95 E CA -0.759 55.646 56.400 0.009 0.000 0.840 95 E CB 0.705 30.410 29.700 0.008 0.000 1.082 95 E HN 0.104 nan 8.360 nan 0.000 0.395 96 M N 2.682 122.285 119.600 0.004 0.000 2.162 96 M HA 0.232 4.712 4.480 -0.000 0.000 0.356 96 M C -0.307 176.108 176.300 0.192 0.000 1.303 96 M CA -0.130 55.212 55.300 0.070 0.000 1.116 96 M CB 0.217 32.705 32.600 -0.188 0.000 1.632 96 M HN 0.204 nan 8.290 nan 0.000 0.469 97 K N 4.815 125.397 120.400 0.302 0.000 2.324 97 K HA 0.585 4.905 4.320 -0.000 0.000 0.253 97 K C -2.556 174.153 176.600 0.182 0.000 0.932 97 K CA -1.733 54.685 56.287 0.217 0.000 0.799 97 K CB 1.954 34.504 32.500 0.083 0.000 1.154 97 K HN 0.351 nan 8.250 nan 0.000 0.425 98 P HA 0.041 nan 4.420 nan 0.000 0.271 98 P C 0.075 177.248 177.300 -0.213 0.000 1.216 98 P CA -0.050 62.751 63.100 -0.500 0.000 0.771 98 P CB 0.834 32.324 31.700 -0.350 0.000 0.864 99 G N 2.883 111.589 108.800 -0.157 0.000 2.535 99 G HA2 0.181 4.140 3.960 -0.000 0.000 0.303 99 G HA3 0.181 4.140 3.960 -0.000 0.000 0.303 99 G C 0.977 175.870 174.900 -0.012 0.000 1.237 99 G CA -0.682 44.467 45.100 0.082 0.000 0.986 99 G HN 0.366 nan 8.290 nan 0.000 0.494 100 R N -0.550 119.977 120.500 0.045 0.000 2.148 100 R HA 0.002 4.341 4.340 -0.000 0.000 0.223 100 R C 0.367 176.667 176.300 0.001 0.000 1.088 100 R CA 0.629 56.734 56.100 0.008 0.000 0.985 100 R CB -0.016 30.301 30.300 0.030 0.000 0.880 100 R HN 0.324 nan 8.270 nan 0.000 0.451 101 K N 1.496 121.906 120.400 0.017 0.000 2.171 101 K HA 0.248 4.568 4.320 -0.000 0.000 0.274 101 K C -0.013 176.583 176.600 -0.008 0.000 1.110 101 K CA -0.207 56.085 56.287 0.009 0.000 0.952 101 K CB 1.195 33.706 32.500 0.019 0.000 1.309 101 K HN 0.148 nan 8.250 nan 0.000 0.414 102 G N 1.779 110.570 108.800 -0.015 0.000 2.550 102 G HA2 0.536 4.496 3.960 -0.000 0.000 0.293 102 G HA3 0.536 4.496 3.960 -0.000 0.000 0.293 102 G C -1.909 172.984 174.900 -0.011 0.000 1.402 102 G CA -0.689 44.404 45.100 -0.012 0.000 0.784 102 G HN 0.424 nan 8.290 nan 0.000 0.482 103 I N -0.065 120.504 120.570 -0.002 0.000 2.619 103 I HA 0.622 4.792 4.170 -0.000 0.000 0.292 103 I C -0.691 175.418 176.117 -0.014 0.000 1.100 103 I CA -0.675 60.622 61.300 -0.004 0.000 1.043 103 I CB 2.206 40.216 38.000 0.017 0.000 1.239 103 I HN 0.413 nan 8.210 nan 0.000 0.420 104 S N 7.458 123.136 115.700 -0.035 0.000 2.410 104 S HA 0.584 5.054 4.470 -0.000 0.000 0.304 104 S C -0.469 174.119 174.600 -0.020 0.000 1.095 104 S CA -0.541 57.626 58.200 -0.055 0.000 1.089 104 S CB 0.339 63.469 63.200 -0.118 0.000 0.968 104 S HN 0.360 nan 8.310 nan 0.000 0.480 105 L N 4.149 125.374 121.223 0.003 0.000 2.334 105 L HA 0.536 4.876 4.340 -0.000 0.000 0.275 105 L C 0.438 177.337 176.870 0.048 0.000 1.036 105 L CA -1.124 53.745 54.840 0.050 0.000 0.807 105 L CB 1.071 43.202 42.059 0.120 0.000 1.231 105 L HN 0.570 nan 8.230 nan 0.000 0.438 106 N N 1.977 120.720 118.700 0.071 0.000 2.413 106 N HA 0.342 5.082 4.740 -0.000 0.000 0.266 106 N C -2.354 173.232 175.510 0.127 0.000 1.238 106 N CA -1.971 51.126 53.050 0.077 0.000 0.972 106 N CB 0.060 38.588 38.487 0.068 0.000 1.210 106 N HN 0.141 nan 8.380 nan 0.000 0.547 107 P HA -0.123 nan 4.420 nan 0.000 0.218 107 P C 0.981 178.389 177.300 0.180 0.000 1.149 107 P CA 1.327 64.540 63.100 0.188 0.000 0.817 107 P CB 0.186 31.968 31.700 0.136 0.000 0.785 108 E N -0.154 120.114 120.200 0.114 0.000 2.106 108 E HA -0.216 4.134 4.350 -0.000 0.000 0.192 108 E C 1.950 178.596 176.600 0.077 0.000 0.984 108 E CA 0.980 57.426 56.400 0.076 0.000 0.806 108 E CB -0.196 29.536 29.700 0.054 0.000 0.750 108 E HN 0.236 nan 8.360 nan 0.000 0.458 109 Q N -0.185 119.679 119.800 0.105 0.000 2.079 109 Q HA -0.144 4.196 4.340 -0.000 0.000 0.200 109 Q C 1.864 177.958 176.000 0.156 0.000 0.974 109 Q CA 1.451 57.317 55.803 0.105 0.000 0.840 109 Q CB -0.362 28.438 28.738 0.103 0.000 0.898 109 Q HN 0.524 nan 8.270 nan 0.000 0.430 110 W N 0.572 121.873 121.300 0.002 0.000 2.374 110 W HA -0.177 4.483 4.660 -0.000 0.000 0.288 110 W C 2.162 178.677 176.519 -0.007 0.000 1.218 110 W CA 1.337 58.681 57.345 -0.002 0.000 1.245 110 W CB -0.031 29.429 29.460 -0.001 0.000 1.126 110 W HN 0.179 nan 8.180 nan 0.000 0.545 111 S N 0.740 116.383 115.700 -0.094 0.000 2.356 111 S HA -0.270 4.200 4.470 -0.000 0.000 0.223 111 S C 1.793 176.271 174.600 -0.203 0.000 1.032 111 S CA 1.840 59.907 58.200 -0.221 0.000 1.005 111 S CB -0.505 62.653 63.200 -0.071 0.000 0.867 111 S HN 0.477 nan 8.310 nan 0.000 0.449 112 Q N 0.056 119.796 119.800 -0.099 0.000 2.124 112 Q HA -0.089 4.251 4.340 -0.000 0.000 0.202 112 Q C 2.258 178.194 176.000 -0.106 0.000 0.977 112 Q CA 1.399 57.154 55.803 -0.080 0.000 0.850 112 Q CB -0.422 28.299 28.738 -0.029 0.000 0.901 112 Q HN 0.520 nan 8.270 nan 0.000 0.429 113 L N 1.586 122.743 121.223 -0.109 0.000 2.012 113 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 113 L C 1.894 178.632 176.870 -0.222 0.000 1.073 113 L CA 1.923 56.693 54.840 -0.117 0.000 0.748 113 L CB -0.285 41.752 42.059 -0.036 0.000 0.891 113 L HN 0.006 nan 8.230 nan 0.000 0.431 114 K N -0.535 119.619 120.400 -0.410 0.000 2.097 114 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 114 K C 1.926 178.387 176.600 -0.232 0.000 1.049 114 K CA 1.680 57.724 56.287 -0.405 0.000 0.933 114 K CB -0.192 31.962 32.500 -0.577 0.000 0.717 114 K HN 0.505 nan 8.250 nan 0.000 0.442 115 E N 0.706 120.791 120.200 -0.193 0.000 2.204 115 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 115 E C 1.690 178.234 176.600 -0.093 0.000 0.989 115 E CA 0.692 57.018 56.400 -0.123 0.000 0.824 115 E CB 0.140 29.783 29.700 -0.096 0.000 0.756 115 E HN 0.262 nan 8.360 nan 0.000 0.477 116 Q N 0.060 119.805 119.800 -0.092 0.000 2.444 116 Q HA 0.050 4.390 4.340 -0.000 0.000 0.206 116 Q C 1.937 177.899 176.000 -0.063 0.000 0.948 116 Q CA 0.206 55.970 55.803 -0.064 0.000 0.946 116 Q CB 0.287 28.995 28.738 -0.050 0.000 1.027 116 Q HN 0.431 nan 8.270 nan 0.000 0.513 117 I N 0.138 120.659 120.570 -0.082 0.000 2.163 117 I HA -0.302 3.867 4.170 -0.000 0.000 0.243 117 I C 2.482 178.570 176.117 -0.048 0.000 1.085 117 I CA 1.142 62.401 61.300 -0.069 0.000 1.347 117 I CB -0.221 37.728 38.000 -0.085 0.000 1.044 117 I HN 0.131 nan 8.210 nan 0.000 0.408 118 S N 0.330 116.001 115.700 -0.047 0.000 2.368 118 S HA -0.219 4.251 4.470 -0.000 0.000 0.225 118 S C 1.679 176.261 174.600 -0.029 0.000 1.030 118 S CA 1.797 59.975 58.200 -0.035 0.000 0.999 118 S CB -0.267 62.912 63.200 -0.035 0.000 0.844 118 S HN 0.376 nan 8.310 nan 0.000 0.459 119 D N 1.040 121.422 120.400 -0.030 0.000 2.117 119 D HA -0.004 4.636 4.640 -0.000 0.000 0.198 119 D C 1.869 178.157 176.300 -0.019 0.000 0.982 119 D CA 0.924 54.910 54.000 -0.023 0.000 0.828 119 D CB -0.361 40.425 40.800 -0.023 0.000 0.967 119 D HN 0.443 nan 8.370 nan 0.000 0.464 120 I N 1.099 121.656 120.570 -0.022 0.000 2.179 120 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 120 I C 1.826 177.935 176.117 -0.014 0.000 1.088 120 I CA 1.088 62.378 61.300 -0.016 0.000 1.357 120 I CB -0.078 37.912 38.000 -0.017 0.000 1.051 120 I HN -0.118 nan 8.210 nan 0.000 0.409 121 D N 0.703 121.093 120.400 -0.017 0.000 2.144 121 D HA -0.169 4.471 4.640 -0.000 0.000 0.200 121 D C 1.770 178.063 176.300 -0.012 0.000 0.978 121 D CA 1.146 55.138 54.000 -0.014 0.000 0.833 121 D CB -0.376 40.414 40.800 -0.016 0.000 0.961 121 D HN 0.271 nan 8.370 nan 0.000 0.470 122 D N 0.548 120.940 120.400 -0.014 0.000 2.123 122 D HA -0.129 4.511 4.640 -0.000 0.000 0.196 122 D C 1.974 178.268 176.300 -0.009 0.000 0.992 122 D CA 1.345 55.338 54.000 -0.012 0.000 0.833 122 D CB -0.235 40.557 40.800 -0.013 0.000 0.954 122 D HN 0.156 nan 8.370 nan 0.000 0.455 123 A N 0.351 123.165 122.820 -0.009 0.000 1.929 123 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 123 A C 2.514 180.094 177.584 -0.006 0.000 1.176 123 A CA 0.843 52.876 52.037 -0.007 0.000 0.628 123 A CB -0.552 18.445 19.000 -0.007 0.000 0.816 123 A HN 0.138 nan 8.150 nan 0.000 0.444 124 V N -0.020 119.890 119.914 -0.006 0.000 2.343 124 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 124 V C 2.611 178.702 176.094 -0.005 0.000 1.051 124 V CA 2.266 64.563 62.300 -0.005 0.000 1.036 124 V CB -0.751 31.069 31.823 -0.005 0.000 0.654 124 V HN 0.626 nan 8.190 nan 0.000 0.451 125 R N 0.039 120.535 120.500 -0.006 0.000 2.120 125 R HA -0.155 4.185 4.340 -0.000 0.000 0.234 125 R C 2.208 178.504 176.300 -0.005 0.000 1.123 125 R CA 1.363 57.460 56.100 -0.006 0.000 0.975 125 R CB -0.086 30.209 30.300 -0.007 0.000 0.866 125 R HN 0.471 nan 8.270 nan 0.000 0.446 126 K N -0.193 120.204 120.400 -0.005 0.000 2.432 126 K HA 0.039 4.359 4.320 -0.000 0.000 0.196 126 K C 0.553 177.150 176.600 -0.004 0.000 1.038 126 K CA 0.201 56.485 56.287 -0.005 0.000 0.986 126 K CB 0.146 32.643 32.500 -0.005 0.000 0.782 126 K HN 0.130 nan 8.250 nan 0.000 0.485 127 L N 0.000 121.221 121.223 -0.004 0.000 2.949 127 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 127 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 127 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 127 L HN 0.000 nan 8.230 nan 0.000 0.502