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_B 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 0.000 177.384 177.584 -0.333 0.000 1.274 62 A CA 0.000 51.919 52.037 -0.196 0.000 0.836 62 A CB 0.000 18.928 19.000 -0.120 0.000 0.831 63 M N 1.564 120.814 119.600 -0.582 0.000 2.393 63 M HA 0.623 5.103 4.480 0.000 0.000 0.316 63 M C -1.678 174.194 176.300 -0.713 0.000 1.087 63 M CA -0.139 54.888 55.300 -0.455 0.000 0.937 63 M CB 0.992 33.393 32.600 -0.332 0.000 1.668 63 M HN 0.590 nan 8.290 nan 0.000 0.438 64 F N 1.086 121.105 119.950 0.115 0.000 2.499 64 F HA 0.406 4.933 4.527 0.000 0.000 0.333 64 F C 0.416 176.279 175.800 0.106 0.000 1.138 64 F CA -0.740 57.318 58.000 0.096 0.000 0.945 64 F CB 1.469 40.491 39.000 0.037 0.000 1.181 64 F HN 0.509 nan 8.300 nan 0.000 0.435 65 Q N 4.044 123.933 119.800 0.148 0.000 2.314 65 Q HA 0.414 4.754 4.340 0.000 0.000 0.258 65 Q C 0.528 176.441 176.000 -0.146 0.000 0.954 65 Q CA -0.076 55.576 55.803 -0.251 0.000 0.890 65 Q CB 1.010 29.570 28.738 -0.298 0.000 1.210 65 Q HN 0.901 nan 8.270 nan 0.000 0.410 66 I N -0.066 120.377 120.570 -0.211 0.000 4.240 66 I HA 0.610 4.780 4.170 0.000 0.000 0.331 66 I C 0.339 176.389 176.117 -0.111 0.000 1.381 66 I CA -0.185 61.062 61.300 -0.089 0.000 1.136 66 I CB 0.938 38.930 38.000 -0.012 0.000 1.137 66 I HN 0.585 nan 8.210 nan 0.000 0.411 67 G N 1.064 109.743 108.800 -0.202 0.000 2.321 67 G HA2 0.216 4.176 3.960 0.000 0.000 0.296 67 G HA3 0.216 4.176 3.960 0.000 0.000 0.296 67 G C -1.642 173.146 174.900 -0.186 0.000 1.287 67 G CA -1.043 43.971 45.100 -0.142 0.000 0.846 67 G HN 0.045 nan 8.290 nan 0.000 0.508 68 K N 1.151 121.485 120.400 -0.110 0.000 2.436 68 K HA 0.272 4.592 4.320 0.000 0.000 0.282 68 K C 0.455 177.012 176.600 -0.072 0.000 1.044 68 K CA 0.157 56.393 56.287 -0.085 0.000 1.028 68 K CB 0.193 32.662 32.500 -0.051 0.000 0.919 68 K HN 0.490 nan 8.250 nan 0.000 0.474 69 M N 0.242 119.822 119.600 -0.034 0.000 2.818 69 M HA -0.239 4.241 4.480 0.000 0.000 0.194 69 M C -0.742 175.637 176.300 0.132 0.000 0.586 69 M CA 1.350 56.713 55.300 0.105 0.000 0.664 69 M CB -2.028 30.613 32.600 0.067 0.000 2.418 69 M HN 0.678 nan 8.290 nan 0.000 0.517 70 R N -0.689 119.720 120.500 -0.153 0.000 2.514 70 R HA 0.703 5.043 4.340 0.000 0.000 0.296 70 R C -1.404 174.701 176.300 -0.325 0.000 1.012 70 R CA -0.330 55.751 56.100 -0.031 0.000 0.897 70 R CB 1.724 32.005 30.300 -0.031 0.000 1.184 70 R HN 0.094 nan 8.270 nan 0.000 0.440 71 Y N 0.639 121.018 120.300 0.131 0.000 2.492 71 Y HA 0.399 4.949 4.550 0.000 0.000 0.346 71 Y C -0.275 175.712 175.900 0.145 0.000 0.997 71 Y CA -1.011 57.119 58.100 0.050 0.000 1.025 71 Y CB 2.084 40.420 38.460 -0.206 0.000 1.263 71 Y HN 0.157 nan 8.280 nan 0.000 0.454 72 V N 2.279 122.363 119.914 0.283 0.000 2.465 72 V HA 0.455 4.575 4.120 0.000 0.000 0.279 72 V C -0.162 176.081 176.094 0.248 0.000 1.045 72 V CA -0.427 62.002 62.300 0.215 0.000 0.938 72 V CB 1.499 33.404 31.823 0.137 0.000 0.986 72 V HN 0.756 nan 8.190 nan 0.000 0.467 73 S N 4.540 120.335 115.700 0.159 0.000 2.473 73 S HA 0.690 5.160 4.470 0.000 0.000 0.307 73 S C -0.958 173.682 174.600 0.067 0.000 1.094 73 S CA -0.535 57.732 58.200 0.111 0.000 1.070 73 S CB 1.540 64.797 63.200 0.094 0.000 1.019 73 S HN 0.450 nan 8.310 nan 0.000 0.480 74 V N 6.716 126.691 119.914 0.101 0.000 2.357 74 V HA 0.675 4.795 4.120 0.000 0.000 0.284 74 V C 0.127 176.251 176.094 0.050 0.000 1.018 74 V CA -0.662 61.669 62.300 0.053 0.000 0.841 74 V CB 0.986 32.868 31.823 0.098 0.000 0.991 74 V HN 0.959 nan 8.190 nan 0.000 0.437 75 R N 2.132 122.656 120.500 0.040 0.000 2.764 75 R HA 0.570 4.910 4.340 0.000 0.000 0.270 75 R C -1.622 174.727 176.300 0.082 0.000 1.014 75 R CA -0.854 55.283 56.100 0.062 0.000 0.904 75 R CB 2.093 32.436 30.300 0.073 0.000 1.236 75 R HN 0.485 nan 8.270 nan 0.000 0.466 76 D N 1.905 122.355 120.400 0.083 0.000 2.441 76 D HA 0.142 4.782 4.640 0.000 0.000 0.221 76 D C -1.360 175.016 176.300 0.126 0.000 1.156 76 D CA -0.414 53.636 54.000 0.084 0.000 0.896 76 D CB 0.206 41.032 40.800 0.044 0.000 1.028 76 D HN 0.402 nan 8.370 nan 0.000 0.509 77 F N 4.078 124.029 119.950 0.002 0.000 2.335 77 F HA 0.270 4.797 4.527 0.000 0.000 0.365 77 F C 0.733 176.534 175.800 0.002 0.000 1.122 77 F CA -0.718 57.283 58.000 0.002 0.000 1.151 77 F CB 0.125 39.126 39.000 0.002 0.000 1.282 77 F HN 0.399 nan 8.300 nan 0.000 0.513 78 K N 4.479 124.619 120.400 -0.435 0.000 3.071 78 K HA -0.200 4.120 4.320 0.000 0.000 0.265 78 K C 0.911 177.404 176.600 -0.178 0.000 1.060 78 K CA 0.818 56.868 56.287 -0.395 0.000 0.767 78 K CB -1.532 30.573 32.500 -0.658 0.000 1.241 78 K HN 1.257 nan 8.250 nan 0.000 0.486 79 G N -1.018 107.731 108.800 -0.085 0.000 2.195 79 G HA2 -0.276 3.684 3.960 0.000 0.000 0.246 79 G HA3 -0.276 3.684 3.960 0.000 0.000 0.246 79 G C -0.241 174.662 174.900 0.004 0.000 0.984 79 G CA 0.377 45.456 45.100 -0.034 0.000 0.633 79 G HN 0.116 nan 8.290 nan 0.000 0.525 80 K N 0.739 121.159 120.400 0.033 0.000 2.292 80 K HA 0.647 4.967 4.320 0.000 0.000 0.257 80 K C 0.090 176.747 176.600 0.094 0.000 0.940 80 K CA -0.713 55.614 56.287 0.068 0.000 0.811 80 K CB 2.654 35.208 32.500 0.089 0.000 1.120 80 K HN 0.105 nan 8.250 nan 0.000 0.428 81 V N 4.340 124.295 119.914 0.068 0.000 2.614 81 V HA 0.286 4.406 4.120 0.000 0.000 0.291 81 V C 0.321 176.447 176.094 0.053 0.000 1.049 81 V CA -0.393 61.942 62.300 0.059 0.000 1.038 81 V CB 0.474 32.320 31.823 0.038 0.000 0.980 81 V HN 0.501 nan 8.190 nan 0.000 0.481 82 L N 5.553 126.800 121.223 0.039 0.000 2.408 82 L HA 0.587 4.927 4.340 0.000 0.000 0.268 82 L C -1.053 175.782 176.870 -0.058 0.000 0.986 82 L CA -0.656 54.186 54.840 0.004 0.000 0.820 82 L CB 2.257 44.320 42.059 0.007 0.000 1.303 82 L HN 0.454 nan 8.230 nan 0.000 0.411 83 I N 2.391 122.893 120.570 -0.113 0.000 2.337 83 I HA 0.234 4.404 4.170 0.000 0.000 0.285 83 I C -0.185 175.852 176.117 -0.133 0.000 1.041 83 I CA 0.099 61.258 61.300 -0.236 0.000 1.199 83 I CB 1.035 38.707 38.000 -0.547 0.000 1.370 83 I HN 0.435 nan 8.210 nan 0.000 0.470 84 D N 7.849 128.205 120.400 -0.074 0.000 2.303 84 D HA 0.406 5.046 4.640 0.000 0.000 0.236 84 D C -0.751 175.572 176.300 0.038 0.000 1.068 84 D CA -0.394 53.597 54.000 -0.014 0.000 0.830 84 D CB 1.287 42.080 40.800 -0.012 0.000 1.109 84 D HN 0.321 nan 8.370 nan 0.000 0.496 85 I N 3.975 124.576 120.570 0.051 0.000 2.339 85 I HA 0.452 4.622 4.170 0.000 0.000 0.290 85 I C 0.306 176.486 176.117 0.104 0.000 0.994 85 I CA -0.587 60.770 61.300 0.095 0.000 1.191 85 I CB 1.594 39.651 38.000 0.096 0.000 1.343 85 I HN 0.193 nan 8.210 nan 0.000 0.458 86 R N 4.428 125.030 120.500 0.169 0.000 2.692 86 R HA 0.391 4.731 4.340 0.000 0.000 0.269 86 R C -1.344 175.078 176.300 0.203 0.000 1.030 86 R CA -0.693 55.477 56.100 0.116 0.000 0.882 86 R CB 2.195 32.495 30.300 0.000 0.000 1.250 86 R HN 0.576 nan 8.270 nan 0.000 0.465 87 E N 1.313 121.569 120.200 0.094 0.000 2.313 87 E HA 0.249 4.599 4.350 0.000 0.000 0.272 87 E C -1.252 175.402 176.600 0.090 0.000 1.038 87 E CA -0.301 56.194 56.400 0.158 0.000 0.863 87 E CB 1.123 30.874 29.700 0.085 0.000 1.060 87 E HN 0.291 nan 8.360 nan 0.000 0.402 88 Y N 0.277 120.685 120.300 0.181 0.000 2.562 88 Y HA 0.383 4.933 4.550 0.000 0.000 0.343 88 Y C -0.666 175.375 175.900 0.234 0.000 1.025 88 Y CA -0.720 57.528 58.100 0.247 0.000 1.082 88 Y CB 1.189 39.780 38.460 0.219 0.000 1.264 88 Y HN 0.508 nan 8.280 nan 0.000 0.478 89 W N 2.108 123.503 121.300 0.159 0.000 2.655 89 W HA 0.670 5.330 4.660 0.000 0.000 0.358 89 W C -0.538 176.045 176.519 0.107 0.000 1.100 89 W CA -1.035 56.371 57.345 0.102 0.000 1.195 89 W CB 1.307 30.795 29.460 0.046 0.000 1.403 89 W HN 0.217 nan 8.180 nan 0.000 0.589 90 M N 3.222 123.008 119.600 0.310 0.000 2.205 90 M HA 0.194 4.674 4.480 0.000 0.000 0.344 90 M C -0.509 175.910 176.300 0.199 0.000 1.085 90 M CA -0.622 54.800 55.300 0.203 0.000 1.001 90 M CB 0.669 33.344 32.600 0.125 0.000 1.626 90 M HN 0.572 nan 8.290 nan 0.000 0.442 91 D N 5.347 125.831 120.400 0.141 0.000 2.411 91 D HA 0.347 4.987 4.640 0.000 0.000 0.251 91 D C -2.284 174.062 176.300 0.077 0.000 1.201 91 D CA -1.759 52.302 54.000 0.101 0.000 0.996 91 D CB -0.201 40.631 40.800 0.054 0.000 1.101 91 D HN 0.308 nan 8.370 nan 0.000 0.504 92 P HA -0.048 nan 4.420 nan 0.000 0.225 92 P C 0.267 177.587 177.300 0.033 0.000 1.148 92 P CA 1.026 64.153 63.100 0.044 0.000 0.779 92 P CB 0.149 31.869 31.700 0.033 0.000 0.780 93 E N -1.511 118.707 120.200 0.029 0.000 2.489 93 E HA 0.257 4.607 4.350 0.000 0.000 0.193 93 E C 1.407 178.021 176.600 0.023 0.000 1.057 93 E CA 0.545 56.958 56.400 0.021 0.000 0.866 93 E CB -0.721 28.988 29.700 0.015 0.000 0.916 93 E HN 0.125 nan 8.360 nan 0.000 0.500 94 G N 1.019 109.839 108.800 0.033 0.000 2.143 94 G HA2 -0.317 3.643 3.960 0.000 0.000 0.249 94 G HA3 -0.317 3.643 3.960 0.000 0.000 0.249 94 G C -0.249 174.670 174.900 0.031 0.000 0.981 94 G CA 0.057 45.177 45.100 0.033 0.000 0.665 94 G HN 0.342 nan 8.290 nan 0.000 0.528 95 E N 0.464 120.686 120.200 0.036 0.000 2.266 95 E HA 0.583 4.933 4.350 0.000 0.000 0.277 95 E C 0.603 177.241 176.600 0.064 0.000 1.018 95 E CA -0.804 55.616 56.400 0.033 0.000 0.840 95 E CB 0.786 30.502 29.700 0.026 0.000 1.082 95 E HN 0.103 nan 8.360 nan 0.000 0.395 96 M N 2.581 122.212 119.600 0.052 0.000 2.200 96 M HA 0.216 4.696 4.480 0.000 0.000 0.355 96 M C -0.277 176.134 176.300 0.184 0.000 1.283 96 M CA 0.126 55.493 55.300 0.112 0.000 1.124 96 M CB 0.172 32.763 32.600 -0.015 0.000 1.625 96 M HN 0.290 nan 8.290 nan 0.000 0.463 97 K N 4.353 124.921 120.400 0.279 0.000 2.427 97 K HA 0.577 4.897 4.320 0.000 0.000 0.252 97 K C -2.650 174.034 176.600 0.139 0.000 0.931 97 K CA -1.716 54.685 56.287 0.189 0.000 0.793 97 K CB 2.133 34.676 32.500 0.073 0.000 1.211 97 K HN 0.307 nan 8.250 nan 0.000 0.426 98 P HA 0.079 nan 4.420 nan 0.000 0.276 98 P C 0.074 177.216 177.300 -0.264 0.000 1.235 98 P CA -0.033 62.745 63.100 -0.536 0.000 0.772 98 P CB 0.795 32.250 31.700 -0.410 0.000 0.871 99 G N 2.957 111.648 108.800 -0.181 0.000 2.535 99 G HA2 0.202 4.162 3.960 0.000 0.000 0.303 99 G HA3 0.202 4.162 3.960 0.000 0.000 0.303 99 G C 0.874 175.746 174.900 -0.047 0.000 1.237 99 G CA -0.731 44.379 45.100 0.017 0.000 0.986 99 G HN 0.343 nan 8.290 nan 0.000 0.494 100 R N -0.659 119.843 120.500 0.003 0.000 2.235 100 R HA 0.018 4.358 4.340 0.000 0.000 0.213 100 R C 0.415 176.719 176.300 0.007 0.000 1.059 100 R CA 0.574 56.665 56.100 -0.015 0.000 0.997 100 R CB 0.037 30.331 30.300 -0.010 0.000 0.884 100 R HN 0.261 nan 8.270 nan 0.000 0.462 101 K N 1.437 121.863 120.400 0.043 0.000 2.150 101 K HA 0.238 4.558 4.320 0.000 0.000 0.261 101 K C -0.198 176.413 176.600 0.019 0.000 1.127 101 K CA -0.278 56.031 56.287 0.038 0.000 0.989 101 K CB 1.217 33.753 32.500 0.059 0.000 1.475 101 K HN 0.147 nan 8.250 nan 0.000 0.391 102 G N 1.640 110.442 108.800 0.004 0.000 2.646 102 G HA2 0.555 4.515 3.960 0.000 0.000 0.291 102 G HA3 0.555 4.515 3.960 0.000 0.000 0.291 102 G C -1.911 172.991 174.900 0.003 0.000 1.445 102 G CA -0.627 44.474 45.100 0.002 0.000 0.814 102 G HN 0.408 nan 8.290 nan 0.000 0.495 103 I N 0.035 120.614 120.570 0.014 0.000 2.619 103 I HA 0.610 4.780 4.170 0.000 0.000 0.292 103 I C -0.732 175.390 176.117 0.009 0.000 1.100 103 I CA -0.745 60.563 61.300 0.013 0.000 1.043 103 I CB 2.231 40.251 38.000 0.034 0.000 1.239 103 I HN 0.416 nan 8.210 nan 0.000 0.420 104 S N 7.658 123.353 115.700 -0.007 0.000 2.422 104 S HA 0.589 5.059 4.470 0.000 0.000 0.308 104 S C -0.472 174.136 174.600 0.014 0.000 1.097 104 S CA -0.585 57.605 58.200 -0.017 0.000 1.099 104 S CB 0.819 63.986 63.200 -0.055 0.000 0.976 104 S HN 0.376 nan 8.310 nan 0.000 0.471 105 L N 3.604 124.844 121.223 0.029 0.000 2.331 105 L HA 0.520 4.860 4.340 0.000 0.000 0.275 105 L C 0.364 177.271 176.870 0.061 0.000 1.022 105 L CA -1.063 53.819 54.840 0.071 0.000 0.812 105 L CB 1.057 43.205 42.059 0.148 0.000 1.257 105 L HN 0.596 nan 8.230 nan 0.000 0.435 106 N N 1.991 120.741 118.700 0.082 0.000 2.413 106 N HA 0.360 5.100 4.740 0.000 0.000 0.266 106 N C -2.373 173.212 175.510 0.124 0.000 1.238 106 N CA -1.933 51.165 53.050 0.081 0.000 0.972 106 N CB 0.051 38.581 38.487 0.071 0.000 1.210 106 N HN 0.142 nan 8.380 nan 0.000 0.547 107 P HA -0.099 nan 4.420 nan 0.000 0.218 107 P C 0.972 178.380 177.300 0.180 0.000 1.149 107 P CA 1.194 64.398 63.100 0.173 0.000 0.817 107 P CB 0.206 31.979 31.700 0.120 0.000 0.785 108 E N -0.102 120.168 120.200 0.118 0.000 2.072 108 E HA -0.228 4.122 4.350 0.000 0.000 0.191 108 E C 1.934 178.588 176.600 0.090 0.000 0.985 108 E CA 1.099 57.551 56.400 0.086 0.000 0.801 108 E CB -0.165 29.571 29.700 0.059 0.000 0.750 108 E HN 0.247 nan 8.360 nan 0.000 0.452 109 Q N -0.135 119.733 119.800 0.113 0.000 2.079 109 Q HA -0.156 4.184 4.340 0.000 0.000 0.200 109 Q C 1.907 178.002 176.000 0.159 0.000 0.974 109 Q CA 1.458 57.327 55.803 0.110 0.000 0.840 109 Q CB -0.386 28.418 28.738 0.110 0.000 0.898 109 Q HN 0.517 nan 8.270 nan 0.000 0.430 110 W N 0.643 121.947 121.300 0.007 0.000 2.363 110 W HA -0.201 4.459 4.660 -0.000 0.000 0.296 110 W C 2.178 178.695 176.519 -0.003 0.000 1.212 110 W CA 1.559 58.906 57.345 0.002 0.000 1.260 110 W CB -0.126 29.336 29.460 0.003 0.000 1.131 110 W HN 0.175 nan 8.180 nan 0.000 0.530 111 S N 0.328 116.007 115.700 -0.035 0.000 2.402 111 S HA -0.203 4.267 4.470 0.000 0.000 0.229 111 S C 1.804 176.310 174.600 -0.156 0.000 1.021 111 S CA 1.319 59.426 58.200 -0.155 0.000 0.974 111 S CB -0.304 62.885 63.200 -0.020 0.000 0.800 111 S HN 0.294 nan 8.310 nan 0.000 0.484 112 Q N 0.480 120.230 119.800 -0.082 0.000 2.119 112 Q HA 0.003 4.343 4.340 0.000 0.000 0.201 112 Q C 2.172 178.103 176.000 -0.116 0.000 0.972 112 Q CA 0.781 56.539 55.803 -0.074 0.000 0.847 112 Q CB -0.778 27.945 28.738 -0.026 0.000 0.903 112 Q HN 0.507 nan 8.270 nan 0.000 0.433 113 L N 1.598 122.735 121.223 -0.144 0.000 2.012 113 L HA -0.177 4.163 4.340 0.000 0.000 0.210 113 L C 1.916 178.615 176.870 -0.284 0.000 1.073 113 L CA 1.896 56.626 54.840 -0.183 0.000 0.748 113 L CB -0.523 41.431 42.059 -0.175 0.000 0.891 113 L HN 0.052 nan 8.230 nan 0.000 0.431 114 K N -0.507 119.625 120.400 -0.448 0.000 2.097 114 K HA -0.181 4.139 4.320 0.000 0.000 0.206 114 K C 1.906 178.369 176.600 -0.229 0.000 1.049 114 K CA 1.734 57.777 56.287 -0.407 0.000 0.933 114 K CB -0.187 32.019 32.500 -0.491 0.000 0.717 114 K HN 0.490 nan 8.250 nan 0.000 0.442 115 E N 0.592 120.685 120.200 -0.179 0.000 2.204 115 E HA -0.141 4.209 4.350 0.000 0.000 0.194 115 E C 1.726 178.270 176.600 -0.094 0.000 0.989 115 E CA 0.653 56.984 56.400 -0.114 0.000 0.824 115 E CB 0.168 29.816 29.700 -0.086 0.000 0.756 115 E HN 0.256 nan 8.360 nan 0.000 0.477 116 Q N -0.007 119.735 119.800 -0.098 0.000 2.403 116 Q HA 0.056 4.396 4.340 0.000 0.000 0.203 116 Q C 1.918 177.874 176.000 -0.074 0.000 0.932 116 Q CA 0.223 55.982 55.803 -0.073 0.000 0.945 116 Q CB 0.303 29.004 28.738 -0.062 0.000 1.045 116 Q HN 0.427 nan 8.270 nan 0.000 0.511 117 I N 0.068 120.582 120.570 -0.094 0.000 2.226 117 I HA -0.272 3.898 4.170 0.000 0.000 0.245 117 I C 2.188 178.271 176.117 -0.057 0.000 1.100 117 I CA 0.889 62.139 61.300 -0.083 0.000 1.374 117 I CB -0.099 37.840 38.000 -0.102 0.000 1.057 117 I HN 0.069 nan 8.210 nan 0.000 0.413 118 S N 0.318 115.986 115.700 -0.053 0.000 2.356 118 S HA -0.208 4.262 4.470 0.000 0.000 0.223 118 S C 1.646 176.227 174.600 -0.032 0.000 1.032 118 S CA 1.513 59.690 58.200 -0.039 0.000 1.005 118 S CB -0.277 62.901 63.200 -0.036 0.000 0.867 118 S HN 0.424 nan 8.310 nan 0.000 0.449 119 D N 1.070 121.450 120.400 -0.033 0.000 2.117 119 D HA -0.037 4.603 4.640 0.000 0.000 0.197 119 D C 1.853 178.139 176.300 -0.024 0.000 0.987 119 D CA 0.837 54.821 54.000 -0.027 0.000 0.829 119 D CB -0.315 40.469 40.800 -0.027 0.000 0.961 119 D HN 0.371 nan 8.370 nan 0.000 0.460 120 I N 1.177 121.729 120.570 -0.029 0.000 2.179 120 I HA -0.244 3.926 4.170 0.000 0.000 0.242 120 I C 1.859 177.964 176.117 -0.020 0.000 1.088 120 I CA 1.064 62.350 61.300 -0.024 0.000 1.357 120 I CB -0.098 37.885 38.000 -0.029 0.000 1.051 120 I HN -0.154 nan 8.210 nan 0.000 0.409 121 D N 0.438 120.824 120.400 -0.024 0.000 2.144 121 D HA -0.223 4.417 4.640 0.000 0.000 0.199 121 D C 1.728 178.019 176.300 -0.016 0.000 0.984 121 D CA 1.399 55.387 54.000 -0.020 0.000 0.834 121 D CB -0.384 40.403 40.800 -0.023 0.000 0.955 121 D HN 0.391 nan 8.370 nan 0.000 0.465 122 D N 0.085 120.475 120.400 -0.017 0.000 2.144 122 D HA -0.086 4.554 4.640 0.000 0.000 0.199 122 D C 1.913 178.206 176.300 -0.012 0.000 0.984 122 D CA 1.471 55.462 54.000 -0.014 0.000 0.834 122 D CB 0.057 40.848 40.800 -0.015 0.000 0.955 122 D HN 0.093 nan 8.370 nan 0.000 0.465 123 A N -0.201 122.612 122.820 -0.012 0.000 1.929 123 A HA -0.039 4.281 4.320 0.000 0.000 0.216 123 A C 2.455 180.034 177.584 -0.008 0.000 1.176 123 A CA 1.243 53.274 52.037 -0.009 0.000 0.628 123 A CB -0.729 18.265 19.000 -0.009 0.000 0.816 123 A HN 0.212 nan 8.150 nan 0.000 0.444 124 V N 1.312 121.221 119.914 -0.009 0.000 2.332 124 V HA -0.306 3.814 4.120 0.000 0.000 0.248 124 V C 2.710 178.799 176.094 -0.007 0.000 1.055 124 V CA 2.399 64.695 62.300 -0.007 0.000 1.038 124 V CB -0.947 30.872 31.823 -0.008 0.000 0.651 124 V HN 0.843 nan 8.190 nan 0.000 0.450 125 R N 0.469 120.964 120.500 -0.008 0.000 2.189 125 R HA -0.063 4.277 4.340 0.000 0.000 0.218 125 R C 1.965 178.261 176.300 -0.007 0.000 1.074 125 R CA 1.299 57.395 56.100 -0.007 0.000 0.991 125 R CB -0.268 30.027 30.300 -0.008 0.000 0.883 125 R HN 0.388 nan 8.270 nan 0.000 0.457 126 K N 0.250 120.646 120.400 -0.007 0.000 2.308 126 K HA 0.211 4.531 4.320 0.000 0.000 0.197 126 K C 0.613 177.210 176.600 -0.005 0.000 1.049 126 K CA 0.056 56.340 56.287 -0.006 0.000 0.991 126 K CB 0.280 32.776 32.500 -0.006 0.000 0.836 126 K HN 0.075 nan 8.250 nan 0.000 0.500 127 L N 0.000 121.220 121.223 -0.005 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 -0.004 0.000 0.813 127 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 127 L HN 0.000 nan 8.230 nan 0.000 0.502