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_F 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 0.000 177.331 177.584 -0.422 0.000 1.274 62 A CA 0.000 51.892 52.037 -0.242 0.000 0.836 62 A CB 0.000 18.904 19.000 -0.160 0.000 0.831 63 M N 1.529 120.748 119.600 -0.634 0.000 2.456 63 M HA 0.624 5.104 4.480 0.000 0.000 0.324 63 M C -1.666 174.156 176.300 -0.797 0.000 1.124 63 M CA -0.009 54.972 55.300 -0.531 0.000 0.959 63 M CB 1.095 33.475 32.600 -0.367 0.000 1.692 63 M HN 0.596 nan 8.290 nan 0.000 0.444 64 F N 0.948 120.961 119.950 0.105 0.000 2.499 64 F HA 0.381 4.908 4.527 0.000 0.000 0.333 64 F C 0.382 176.233 175.800 0.084 0.000 1.138 64 F CA -0.735 57.316 58.000 0.085 0.000 0.945 64 F CB 1.387 40.407 39.000 0.033 0.000 1.181 64 F HN 0.522 nan 8.300 nan 0.000 0.435 65 Q N 3.754 123.635 119.800 0.135 0.000 2.313 65 Q HA 0.352 4.692 4.340 0.000 0.000 0.266 65 Q C 0.667 176.590 176.000 -0.128 0.000 0.989 65 Q CA 0.089 55.762 55.803 -0.217 0.000 0.890 65 Q CB 0.848 29.444 28.738 -0.237 0.000 1.200 65 Q HN 0.877 nan 8.270 nan 0.000 0.396 66 I N 0.059 120.511 120.570 -0.197 0.000 4.147 66 I HA 0.602 4.772 4.170 0.000 0.000 0.329 66 I C 0.329 176.380 176.117 -0.109 0.000 1.424 66 I CA -0.285 60.965 61.300 -0.084 0.000 1.127 66 I CB 0.937 38.934 38.000 -0.006 0.000 1.128 66 I HN 0.540 nan 8.210 nan 0.000 0.417 67 G N 0.930 109.613 108.800 -0.194 0.000 2.349 67 G HA2 0.278 4.238 3.960 0.000 0.000 0.294 67 G HA3 0.278 4.238 3.960 0.000 0.000 0.294 67 G C -1.676 173.112 174.900 -0.187 0.000 1.380 67 G CA -1.103 43.914 45.100 -0.139 0.000 0.811 67 G HN 0.062 nan 8.290 nan 0.000 0.519 68 K N 0.963 121.296 120.400 -0.112 0.000 2.451 68 K HA 0.329 4.649 4.320 0.000 0.000 0.280 68 K C 0.661 177.212 176.600 -0.081 0.000 1.020 68 K CA 0.147 56.381 56.287 -0.088 0.000 1.008 68 K CB 0.216 32.685 32.500 -0.051 0.000 0.917 68 K HN 0.450 nan 8.250 nan 0.000 0.478 69 M N -0.078 119.498 119.600 -0.040 0.000 2.899 69 M HA -0.251 4.229 4.480 0.000 0.000 0.195 69 M C -0.730 175.648 176.300 0.131 0.000 0.603 69 M CA 1.348 56.712 55.300 0.106 0.000 0.712 69 M CB -2.133 30.497 32.600 0.049 0.000 2.569 69 M HN 0.690 nan 8.290 nan 0.000 0.406 70 R N -0.686 119.732 120.500 -0.137 0.000 2.502 70 R HA 0.698 5.038 4.340 0.000 0.000 0.300 70 R C -1.295 174.829 176.300 -0.294 0.000 0.984 70 R CA -0.321 55.769 56.100 -0.017 0.000 0.882 70 R CB 1.676 31.954 30.300 -0.035 0.000 1.180 70 R HN 0.062 nan 8.270 nan 0.000 0.444 71 Y N 0.496 120.875 120.300 0.131 0.000 2.545 71 Y HA 0.476 5.026 4.550 0.000 0.000 0.348 71 Y C -0.236 175.739 175.900 0.125 0.000 1.002 71 Y CA -1.036 57.080 58.100 0.027 0.000 1.039 71 Y CB 1.960 40.268 38.460 -0.252 0.000 1.271 71 Y HN 0.131 nan 8.280 nan 0.000 0.467 72 V N 1.721 121.797 119.914 0.270 0.000 2.427 72 V HA 0.483 4.604 4.120 0.000 0.000 0.286 72 V C -0.282 175.949 176.094 0.229 0.000 1.034 72 V CA -0.587 61.841 62.300 0.214 0.000 0.893 72 V CB 1.506 33.420 31.823 0.152 0.000 0.982 72 V HN 0.755 nan 8.190 nan 0.000 0.452 73 S N 4.361 120.152 115.700 0.151 0.000 2.454 73 S HA 0.713 5.183 4.470 0.000 0.000 0.306 73 S C -0.884 173.758 174.600 0.070 0.000 1.100 73 S CA -0.505 57.753 58.200 0.096 0.000 1.087 73 S CB 1.518 64.774 63.200 0.093 0.000 1.019 73 S HN 0.466 nan 8.310 nan 0.000 0.480 74 V N 6.735 126.705 119.914 0.093 0.000 2.378 74 V HA 0.678 4.798 4.120 0.000 0.000 0.288 74 V C 0.109 176.232 176.094 0.049 0.000 1.016 74 V CA -0.666 61.671 62.300 0.062 0.000 0.840 74 V CB 0.937 32.836 31.823 0.126 0.000 0.994 74 V HN 0.963 nan 8.190 nan 0.000 0.431 75 R N 2.241 122.764 120.500 0.038 0.000 2.752 75 R HA 0.549 4.889 4.340 0.000 0.000 0.271 75 R C -1.844 174.503 176.300 0.077 0.000 1.026 75 R CA -0.845 55.289 56.100 0.057 0.000 0.901 75 R CB 2.197 32.538 30.300 0.068 0.000 1.243 75 R HN 0.494 nan 8.270 nan 0.000 0.463 76 D N 1.427 121.878 120.400 0.086 0.000 2.317 76 D HA 0.238 4.878 4.640 0.000 0.000 0.234 76 D C -1.449 174.941 176.300 0.150 0.000 1.112 76 D CA -0.294 53.762 54.000 0.093 0.000 0.840 76 D CB 0.817 41.647 40.800 0.050 0.000 1.078 76 D HN 0.412 nan 8.370 nan 0.000 0.486 77 F N 4.221 124.172 119.950 0.002 0.000 2.359 77 F HA 0.266 4.793 4.527 0.000 0.000 0.370 77 F C 0.343 176.145 175.800 0.003 0.000 1.077 77 F CA -0.698 57.303 58.000 0.002 0.000 1.136 77 F CB 0.239 39.241 39.000 0.003 0.000 1.387 77 F HN 0.393 nan 8.300 nan 0.000 0.468 78 K N 3.972 124.214 120.400 -0.263 0.000 3.167 78 K HA -0.136 4.184 4.320 0.000 0.000 0.272 78 K C 0.777 177.329 176.600 -0.080 0.000 1.137 78 K CA 0.944 57.092 56.287 -0.231 0.000 0.800 78 K CB -1.438 30.856 32.500 -0.344 0.000 1.253 78 K HN 1.258 nan 8.250 nan 0.000 0.497 79 G N -1.427 107.355 108.800 -0.030 0.000 2.195 79 G HA2 -0.293 3.667 3.960 0.000 0.000 0.246 79 G HA3 -0.293 3.667 3.960 0.000 0.000 0.246 79 G C -0.123 174.794 174.900 0.029 0.000 0.984 79 G CA 0.405 45.505 45.100 -0.001 0.000 0.633 79 G HN 0.107 nan 8.290 nan 0.000 0.525 80 K N 0.633 121.067 120.400 0.057 0.000 2.164 80 K HA 0.655 4.975 4.320 0.000 0.000 0.258 80 K C 0.140 176.796 176.600 0.095 0.000 0.951 80 K CA -0.677 55.658 56.287 0.080 0.000 0.844 80 K CB 2.498 35.062 32.500 0.106 0.000 1.099 80 K HN 0.099 nan 8.250 nan 0.000 0.435 81 V N 4.289 124.244 119.914 0.068 0.000 2.498 81 V HA 0.302 4.422 4.120 0.000 0.000 0.279 81 V C 0.294 176.413 176.094 0.041 0.000 1.048 81 V CA -0.540 61.791 62.300 0.053 0.000 0.967 81 V CB 0.615 32.457 31.823 0.032 0.000 0.988 81 V HN 0.479 nan 8.190 nan 0.000 0.473 82 L N 5.982 127.222 121.223 0.028 0.000 2.365 82 L HA 0.618 4.958 4.340 0.000 0.000 0.273 82 L C -0.819 176.014 176.870 -0.061 0.000 1.000 82 L CA -0.552 54.279 54.840 -0.013 0.000 0.819 82 L CB 2.201 44.244 42.059 -0.028 0.000 1.284 82 L HN 0.499 nan 8.230 nan 0.000 0.418 83 I N 2.078 122.580 120.570 -0.114 0.000 2.428 83 I HA 0.195 4.365 4.170 0.000 0.000 0.279 83 I C -0.647 175.389 176.117 -0.136 0.000 1.040 83 I CA -0.073 61.095 61.300 -0.220 0.000 1.171 83 I CB 1.463 39.155 38.000 -0.514 0.000 1.312 83 I HN 0.496 nan 8.210 nan 0.000 0.470 84 D N 7.028 127.386 120.400 -0.070 0.000 2.303 84 D HA 0.502 5.142 4.640 0.000 0.000 0.236 84 D C -0.642 175.683 176.300 0.041 0.000 1.068 84 D CA -0.302 53.690 54.000 -0.014 0.000 0.830 84 D CB 1.055 41.850 40.800 -0.008 0.000 1.109 84 D HN 0.322 nan 8.370 nan 0.000 0.496 85 I N 4.566 125.166 120.570 0.049 0.000 2.328 85 I HA 0.460 4.630 4.170 0.000 0.000 0.287 85 I C 0.146 176.326 176.117 0.105 0.000 1.012 85 I CA -0.593 60.762 61.300 0.091 0.000 1.195 85 I CB 1.013 39.065 38.000 0.086 0.000 1.350 85 I HN 0.300 nan 8.210 nan 0.000 0.464 86 R N 4.606 125.213 120.500 0.178 0.000 2.710 86 R HA 0.396 4.736 4.340 0.000 0.000 0.270 86 R C -1.162 175.261 176.300 0.205 0.000 1.021 86 R CA -0.697 55.476 56.100 0.122 0.000 0.889 86 R CB 2.169 32.480 30.300 0.018 0.000 1.243 86 R HN 0.532 nan 8.270 nan 0.000 0.464 87 E N 1.403 121.657 120.200 0.090 0.000 2.343 87 E HA 0.186 4.536 4.350 0.000 0.000 0.269 87 E C -1.257 175.384 176.600 0.069 0.000 1.047 87 E CA -0.086 56.396 56.400 0.136 0.000 0.874 87 E CB 0.941 30.673 29.700 0.053 0.000 1.033 87 E HN 0.295 nan 8.360 nan 0.000 0.409 88 Y N 0.494 120.893 120.300 0.165 0.000 2.499 88 Y HA 0.312 4.862 4.550 0.000 0.000 0.347 88 Y C -0.622 175.399 175.900 0.202 0.000 0.987 88 Y CA -0.756 57.480 58.100 0.227 0.000 1.044 88 Y CB 1.086 39.680 38.460 0.223 0.000 1.245 88 Y HN 0.509 nan 8.280 nan 0.000 0.461 89 W N 2.941 124.328 121.300 0.145 0.000 2.497 89 W HA 0.648 5.308 4.660 0.000 0.000 0.359 89 W C -0.312 176.277 176.519 0.116 0.000 1.131 89 W CA -0.964 56.442 57.345 0.102 0.000 1.280 89 W CB 0.987 30.474 29.460 0.045 0.000 1.319 89 W HN 0.221 nan 8.180 nan 0.000 0.626 90 M N 3.291 123.088 119.600 0.328 0.000 2.227 90 M HA 0.189 4.669 4.480 0.000 0.000 0.335 90 M C -0.576 175.846 176.300 0.202 0.000 1.053 90 M CA -0.669 54.758 55.300 0.211 0.000 0.973 90 M CB 0.768 33.448 32.600 0.133 0.000 1.623 90 M HN 0.590 nan 8.290 nan 0.000 0.434 91 D N 5.460 125.945 120.400 0.141 0.000 2.451 91 D HA 0.377 5.017 4.640 0.000 0.000 0.259 91 D C -2.318 174.027 176.300 0.074 0.000 1.201 91 D CA -1.720 52.339 54.000 0.098 0.000 1.028 91 D CB -0.197 40.636 40.800 0.054 0.000 1.095 91 D HN 0.323 nan 8.370 nan 0.000 0.539 92 P HA -0.005 nan 4.420 nan 0.000 0.230 92 P C 0.208 177.527 177.300 0.030 0.000 1.158 92 P CA 0.837 63.961 63.100 0.041 0.000 0.769 92 P CB 0.183 31.901 31.700 0.030 0.000 0.807 93 E N -1.235 118.981 120.200 0.027 0.000 2.463 93 E HA 0.245 4.595 4.350 0.000 0.000 0.193 93 E C 1.497 178.109 176.600 0.020 0.000 1.041 93 E CA 0.275 56.686 56.400 0.019 0.000 0.879 93 E CB -0.832 28.875 29.700 0.012 0.000 0.997 93 E HN 0.174 nan 8.360 nan 0.000 0.478 94 G N 1.414 110.233 108.800 0.031 0.000 2.159 94 G HA2 -0.311 3.649 3.960 0.000 0.000 0.256 94 G HA3 -0.311 3.649 3.960 0.000 0.000 0.256 94 G C -0.169 174.746 174.900 0.026 0.000 0.977 94 G CA 0.259 45.376 45.100 0.029 0.000 0.652 94 G HN 0.383 nan 8.290 nan 0.000 0.531 95 E N 0.482 120.699 120.200 0.029 0.000 2.266 95 E HA 0.615 4.965 4.350 0.000 0.000 0.277 95 E C 0.471 177.104 176.600 0.055 0.000 1.018 95 E CA -0.887 55.526 56.400 0.021 0.000 0.840 95 E CB 0.802 30.511 29.700 0.015 0.000 1.082 95 E HN 0.078 nan 8.360 nan 0.000 0.395 96 M N 2.625 122.245 119.600 0.033 0.000 2.184 96 M HA 0.194 4.674 4.480 0.000 0.000 0.351 96 M C -0.342 176.085 176.300 0.211 0.000 1.395 96 M CA -0.024 55.340 55.300 0.107 0.000 1.117 96 M CB 0.024 32.565 32.600 -0.099 0.000 1.708 96 M HN 0.277 nan 8.290 nan 0.000 0.468 97 K N 4.982 125.557 120.400 0.292 0.000 2.270 97 K HA 0.593 4.913 4.320 0.000 0.000 0.255 97 K C -2.540 174.127 176.600 0.112 0.000 0.936 97 K CA -1.864 54.538 56.287 0.192 0.000 0.809 97 K CB 1.666 34.207 32.500 0.068 0.000 1.131 97 K HN 0.312 nan 8.250 nan 0.000 0.427 98 P HA 0.049 nan 4.420 nan 0.000 0.271 98 P C 0.159 177.311 177.300 -0.247 0.000 1.220 98 P CA -0.055 62.705 63.100 -0.568 0.000 0.768 98 P CB 0.709 32.174 31.700 -0.392 0.000 0.848 99 G N 2.996 111.702 108.800 -0.157 0.000 2.557 99 G HA2 0.159 4.119 3.960 0.000 0.000 0.292 99 G HA3 0.159 4.119 3.960 0.000 0.000 0.292 99 G C 0.889 175.776 174.900 -0.021 0.000 1.237 99 G CA -0.677 44.468 45.100 0.076 0.000 0.978 99 G HN 0.366 nan 8.290 nan 0.000 0.498 100 R N -0.705 119.817 120.500 0.037 0.000 2.236 100 R HA 0.034 4.374 4.340 0.000 0.000 0.208 100 R C 0.355 176.659 176.300 0.006 0.000 1.036 100 R CA 0.513 56.614 56.100 0.001 0.000 1.001 100 R CB 0.078 30.387 30.300 0.015 0.000 0.896 100 R HN 0.271 nan 8.270 nan 0.000 0.464 101 K N 1.420 121.838 120.400 0.030 0.000 2.183 101 K HA 0.277 4.597 4.320 0.000 0.000 0.272 101 K C -0.125 176.480 176.600 0.010 0.000 1.113 101 K CA -0.288 56.013 56.287 0.023 0.000 0.949 101 K CB 1.362 33.885 32.500 0.037 0.000 1.365 101 K HN 0.150 nan 8.250 nan 0.000 0.420 102 G N 1.766 110.567 108.800 0.001 0.000 2.495 102 G HA2 0.562 4.523 3.960 0.000 0.000 0.294 102 G HA3 0.562 4.523 3.960 0.000 0.000 0.294 102 G C -1.947 172.953 174.900 0.001 0.000 1.397 102 G CA -0.641 44.462 45.100 0.005 0.000 0.790 102 G HN 0.419 nan 8.290 nan 0.000 0.486 103 I N -0.251 120.324 120.570 0.008 0.000 2.722 103 I HA 0.572 4.742 4.170 0.000 0.000 0.292 103 I C -0.888 175.227 176.117 -0.003 0.000 1.267 103 I CA -0.619 60.683 61.300 0.004 0.000 1.036 103 I CB 2.217 40.231 38.000 0.023 0.000 1.281 103 I HN 0.436 nan 8.210 nan 0.000 0.423 104 S N 7.280 122.965 115.700 -0.025 0.000 2.422 104 S HA 0.583 5.053 4.470 0.000 0.000 0.308 104 S C -0.444 174.151 174.600 -0.010 0.000 1.097 104 S CA -0.542 57.635 58.200 -0.039 0.000 1.099 104 S CB 0.691 63.837 63.200 -0.090 0.000 0.976 104 S HN 0.347 nan 8.310 nan 0.000 0.471 105 L N 3.869 125.095 121.223 0.006 0.000 2.343 105 L HA 0.481 4.821 4.340 0.000 0.000 0.275 105 L C 0.462 177.356 176.870 0.040 0.000 1.056 105 L CA -1.027 53.844 54.840 0.051 0.000 0.804 105 L CB 0.946 43.077 42.059 0.120 0.000 1.203 105 L HN 0.600 nan 8.230 nan 0.000 0.440 106 N N 2.157 120.897 118.700 0.065 0.000 2.413 106 N HA 0.332 5.072 4.740 0.000 0.000 0.266 106 N C -2.354 173.224 175.510 0.113 0.000 1.238 106 N CA -1.958 51.132 53.050 0.066 0.000 0.972 106 N CB -0.029 38.495 38.487 0.062 0.000 1.210 106 N HN 0.141 nan 8.380 nan 0.000 0.547 107 P HA -0.118 nan 4.420 nan 0.000 0.218 107 P C 0.966 178.378 177.300 0.187 0.000 1.149 107 P CA 1.301 64.507 63.100 0.177 0.000 0.817 107 P CB 0.232 32.007 31.700 0.125 0.000 0.785 108 E N 0.161 120.434 120.200 0.121 0.000 2.107 108 E HA -0.186 4.164 4.350 0.000 0.000 0.191 108 E C 1.980 178.637 176.600 0.095 0.000 0.982 108 E CA 1.517 57.970 56.400 0.089 0.000 0.809 108 E CB -0.752 28.985 29.700 0.061 0.000 0.756 108 E HN 0.213 nan 8.360 nan 0.000 0.459 109 Q N -0.628 119.242 119.800 0.117 0.000 2.079 109 Q HA -0.112 4.228 4.340 0.000 0.000 0.200 109 Q C 1.948 178.048 176.000 0.167 0.000 0.974 109 Q CA 1.439 57.310 55.803 0.114 0.000 0.840 109 Q CB -0.504 28.302 28.738 0.112 0.000 0.898 109 Q HN 0.501 nan 8.270 nan 0.000 0.430 110 W N 0.578 121.882 121.300 0.006 0.000 2.374 110 W HA -0.179 4.481 4.660 0.000 0.000 0.288 110 W C 2.158 178.676 176.519 -0.003 0.000 1.218 110 W CA 1.397 58.743 57.345 0.002 0.000 1.245 110 W CB -0.029 29.433 29.460 0.003 0.000 1.126 110 W HN 0.166 nan 8.180 nan 0.000 0.545 111 S N 0.452 116.153 115.700 0.002 0.000 2.368 111 S HA -0.224 4.246 4.470 0.000 0.000 0.225 111 S C 1.843 176.364 174.600 -0.132 0.000 1.030 111 S CA 1.464 59.592 58.200 -0.121 0.000 0.999 111 S CB -0.375 62.814 63.200 -0.018 0.000 0.844 111 S HN 0.300 nan 8.310 nan 0.000 0.459 112 Q N 0.468 120.234 119.800 -0.057 0.000 2.124 112 Q HA -0.079 4.261 4.340 0.000 0.000 0.202 112 Q C 2.194 178.141 176.000 -0.088 0.000 0.977 112 Q CA 1.003 56.774 55.803 -0.053 0.000 0.850 112 Q CB -0.774 27.956 28.738 -0.013 0.000 0.901 112 Q HN 0.525 nan 8.270 nan 0.000 0.429 113 L N 1.339 122.495 121.223 -0.112 0.000 2.027 113 L HA -0.139 4.201 4.340 0.000 0.000 0.206 113 L C 1.999 178.718 176.870 -0.251 0.000 1.074 113 L CA 1.873 56.626 54.840 -0.145 0.000 0.745 113 L CB -0.465 41.532 42.059 -0.103 0.000 0.898 113 L HN 0.011 nan 8.230 nan 0.000 0.433 114 K N -0.418 119.733 120.400 -0.415 0.000 2.097 114 K HA -0.183 4.137 4.320 0.000 0.000 0.206 114 K C 1.932 178.394 176.600 -0.231 0.000 1.049 114 K CA 1.735 57.776 56.287 -0.410 0.000 0.933 114 K CB -0.177 31.999 32.500 -0.541 0.000 0.717 114 K HN 0.468 nan 8.250 nan 0.000 0.442 115 E N 0.683 120.776 120.200 -0.178 0.000 2.204 115 E HA -0.188 4.162 4.350 0.000 0.000 0.195 115 E C 1.103 177.648 176.600 -0.092 0.000 0.990 115 E CA 0.941 57.272 56.400 -0.114 0.000 0.821 115 E CB 0.124 29.773 29.700 -0.085 0.000 0.750 115 E HN 0.328 nan 8.360 nan 0.000 0.477 116 Q N -0.171 119.572 119.800 -0.096 0.000 2.189 116 Q HA 0.185 4.525 4.340 0.000 0.000 0.221 116 Q C 1.415 177.372 176.000 -0.072 0.000 0.848 116 Q CA -0.271 55.491 55.803 -0.069 0.000 1.007 116 Q CB 0.520 29.225 28.738 -0.056 0.000 1.116 116 Q HN 0.287 nan 8.270 nan 0.000 0.481 117 I N -0.243 120.272 120.570 -0.092 0.000 2.226 117 I HA -0.293 3.877 4.170 0.000 0.000 0.245 117 I C 2.429 178.513 176.117 -0.056 0.000 1.100 117 I CA 1.093 62.345 61.300 -0.080 0.000 1.374 117 I CB -0.094 37.846 38.000 -0.100 0.000 1.057 117 I HN 0.217 nan 8.210 nan 0.000 0.413 118 S N 0.517 116.186 115.700 -0.051 0.000 2.368 118 S HA -0.225 4.245 4.470 0.000 0.000 0.225 118 S C 1.714 176.295 174.600 -0.032 0.000 1.030 118 S CA 1.843 60.020 58.200 -0.038 0.000 0.999 118 S CB -0.277 62.902 63.200 -0.035 0.000 0.844 118 S HN 0.382 nan 8.310 nan 0.000 0.459 119 D N 1.056 121.436 120.400 -0.033 0.000 2.144 119 D HA -0.018 4.622 4.640 0.000 0.000 0.200 119 D C 1.876 178.162 176.300 -0.024 0.000 0.978 119 D CA 1.035 55.020 54.000 -0.026 0.000 0.833 119 D CB -0.364 40.420 40.800 -0.026 0.000 0.961 119 D HN 0.469 nan 8.370 nan 0.000 0.470 120 I N 1.092 121.645 120.570 -0.028 0.000 2.315 120 I HA -0.218 3.952 4.170 0.000 0.000 0.248 120 I C 1.807 177.912 176.117 -0.019 0.000 1.117 120 I CA 0.957 62.244 61.300 -0.023 0.000 1.404 120 I CB -0.058 37.926 38.000 -0.027 0.000 1.071 120 I HN -0.162 nan 8.210 nan 0.000 0.419 121 D N 0.546 120.932 120.400 -0.023 0.000 2.144 121 D HA -0.214 4.426 4.640 0.000 0.000 0.200 121 D C 1.735 178.026 176.300 -0.016 0.000 0.978 121 D CA 1.407 55.396 54.000 -0.019 0.000 0.833 121 D CB -0.351 40.436 40.800 -0.022 0.000 0.961 121 D HN 0.351 nan 8.370 nan 0.000 0.470 122 D N 0.309 120.699 120.400 -0.017 0.000 2.117 122 D HA -0.109 4.531 4.640 0.000 0.000 0.197 122 D C 1.927 178.220 176.300 -0.012 0.000 0.987 122 D CA 1.697 55.689 54.000 -0.014 0.000 0.829 122 D CB -0.026 40.766 40.800 -0.015 0.000 0.961 122 D HN 0.083 nan 8.370 nan 0.000 0.460 123 A N -0.176 122.637 122.820 -0.012 0.000 1.933 123 A HA -0.080 4.240 4.320 0.000 0.000 0.218 123 A C 2.499 180.078 177.584 -0.008 0.000 1.175 123 A CA 1.449 53.480 52.037 -0.009 0.000 0.628 123 A CB -0.782 18.213 19.000 -0.009 0.000 0.814 123 A HN 0.232 nan 8.150 nan 0.000 0.444 124 V N -0.122 119.787 119.914 -0.008 0.000 2.295 124 V HA -0.253 3.867 4.120 0.000 0.000 0.246 124 V C 2.625 178.715 176.094 -0.007 0.000 1.049 124 V CA 2.304 64.600 62.300 -0.007 0.000 1.024 124 V CB -0.739 31.079 31.823 -0.007 0.000 0.648 124 V HN 0.636 nan 8.190 nan 0.000 0.447 125 R N -0.109 120.386 120.500 -0.008 0.000 2.152 125 R HA -0.145 4.195 4.340 0.000 0.000 0.232 125 R C 2.232 178.528 176.300 -0.007 0.000 1.117 125 R CA 1.328 57.423 56.100 -0.007 0.000 0.981 125 R CB -0.070 30.225 30.300 -0.009 0.000 0.870 125 R HN 0.463 nan 8.270 nan 0.000 0.451 126 K N -0.303 120.093 120.400 -0.007 0.000 2.366 126 K HA 0.048 4.368 4.320 0.000 0.000 0.198 126 K C 0.550 177.147 176.600 -0.005 0.000 1.044 126 K CA 0.217 56.501 56.287 -0.006 0.000 0.973 126 K CB 0.156 32.653 32.500 -0.006 0.000 0.767 126 K HN 0.106 nan 8.250 nan 0.000 0.475 127 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