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 2drp_1_D DATA FIRST_RESID 102 DATA SEQUENCE EFTKEGEHTY RCKVCSRVYT HISNFCRHYV TSHKRNVKVY PCPFCFKEFT DATA SEQUENCE RKDNMTAHVK IIHKI 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 102 E HA 0.000 nan 4.350 nan 0.000 0.291 102 E C 0.000 176.639 176.600 0.065 0.000 1.382 102 E CA 0.000 56.430 56.400 0.050 0.000 0.976 102 E CB 0.000 29.642 29.700 -0.097 0.000 0.812 103 F N -0.849 118.935 119.950 -0.277 0.000 2.556 103 F HA 0.787 5.313 4.527 -0.002 0.000 0.327 103 F C -0.118 175.549 175.800 -0.221 0.000 1.059 103 F CA -0.724 56.988 58.000 -0.481 0.000 0.953 103 F CB 1.263 39.537 39.000 -1.211 0.000 1.227 103 F HN 0.004 nan 8.300 nan 0.000 0.478 104 T N 1.838 116.300 114.554 -0.153 0.000 2.758 104 T HA 0.255 4.604 4.350 -0.001 0.000 0.285 104 T C -0.544 174.132 174.700 -0.042 0.000 0.981 104 T CA -0.745 61.252 62.100 -0.171 0.000 0.965 104 T CB 0.804 69.611 68.868 -0.101 0.000 0.927 104 T HN 0.693 nan 8.240 nan 0.000 0.448 105 K N 2.943 123.303 120.400 -0.066 0.000 2.338 105 K HA 0.114 4.434 4.320 -0.001 0.000 0.290 105 K C 0.485 177.000 176.600 -0.141 0.000 1.069 105 K CA 0.033 56.280 56.287 -0.066 0.000 0.941 105 K CB 0.303 32.812 32.500 0.016 0.000 1.023 105 K HN 0.607 nan 8.250 nan 0.000 0.477 106 E N 2.591 122.681 120.200 -0.183 0.000 2.501 106 E HA 0.175 4.525 4.350 -0.001 0.000 0.200 106 E C 0.109 176.616 176.600 -0.155 0.000 1.016 106 E CA -0.444 55.874 56.400 -0.137 0.000 0.921 106 E CB 1.079 30.718 29.700 -0.101 0.000 1.034 106 E HN 0.822 nan 8.360 nan 0.000 0.468 107 G N 0.420 109.079 108.800 -0.235 0.000 2.325 107 G HA2 -0.049 3.911 3.960 -0.001 0.000 0.297 107 G HA3 -0.049 3.911 3.960 -0.001 0.000 0.297 107 G C -0.215 174.488 174.900 -0.329 0.000 1.448 107 G CA -0.725 44.252 45.100 -0.205 0.000 0.838 107 G HN -0.131 nan 8.290 nan 0.000 0.579 108 E N -0.130 119.917 120.200 -0.255 0.000 2.331 108 E HA -0.064 4.286 4.350 -0.001 0.000 0.199 108 E C 0.495 176.690 176.600 -0.675 0.000 1.008 108 E CA 1.050 57.214 56.400 -0.393 0.000 0.843 108 E CB -0.031 29.455 29.700 -0.356 0.000 0.761 108 E HN 0.545 nan 8.360 nan 0.000 0.507 109 H N -1.036 117.922 119.070 -0.186 0.000 2.790 109 H HA 0.270 4.825 4.556 -0.002 0.000 0.232 109 H C -0.515 174.697 175.328 -0.193 0.000 1.313 109 H CA -0.048 55.925 56.048 -0.126 0.000 1.011 109 H CB 0.506 30.209 29.762 -0.098 0.000 2.105 109 H HN -0.161 nan 8.280 nan 0.000 0.580 110 T N 1.316 115.620 114.554 -0.417 0.000 3.176 110 T HA 0.233 4.582 4.350 -0.001 0.000 0.337 110 T C -1.049 173.343 174.700 -0.513 0.000 0.957 110 T CA -0.465 61.457 62.100 -0.296 0.000 1.092 110 T CB 0.355 69.117 68.868 -0.176 0.000 1.018 110 T HN 0.112 nan 8.240 nan 0.000 0.473 111 Y N 1.762 122.094 120.300 0.053 0.000 2.345 111 Y HA 0.544 5.094 4.550 0.000 0.000 0.331 111 Y C 0.556 176.503 175.900 0.079 0.000 0.959 111 Y CA -1.093 57.053 58.100 0.077 0.000 1.204 111 Y CB 1.153 39.569 38.460 -0.073 0.000 1.135 111 Y HN 0.344 nan 8.280 nan 0.000 0.477 112 R N 2.647 123.230 120.500 0.138 0.000 2.265 112 R HA 0.441 4.781 4.340 -0.001 0.000 0.319 112 R C -0.710 175.668 176.300 0.129 0.000 1.006 112 R CA -0.591 55.575 56.100 0.109 0.000 0.880 112 R CB 0.697 31.019 30.300 0.037 0.000 1.077 112 R HN 0.893 nan 8.270 nan 0.000 0.454 113 C N 4.998 124.478 119.300 0.299 0.000 2.663 113 C HA 0.210 4.670 4.460 -0.001 0.000 0.398 113 C C 1.209 176.362 174.990 0.271 0.000 1.356 113 C CA -0.026 59.281 59.018 0.481 0.000 1.629 113 C CB -0.941 27.303 27.740 0.840 0.000 2.402 113 C HN 0.895 nan 8.230 nan 0.000 0.598 114 K N 4.502 125.001 120.400 0.165 0.000 3.322 114 K HA 0.413 4.732 4.320 -0.001 0.000 0.291 114 K C 0.471 177.102 176.600 0.051 0.000 1.131 114 K CA 0.772 57.098 56.287 0.065 0.000 1.185 114 K CB -0.401 nan 32.500 nan 0.000 1.338 114 K HN 0.886 nan 8.250 nan 0.000 0.380 115 V N -2.056 117.903 119.914 0.076 0.000 3.602 115 V HA -0.040 4.080 4.120 -0.001 0.000 0.186 115 V C 1.822 177.917 176.094 0.002 0.000 1.444 115 V CA 0.626 62.899 62.300 -0.045 0.000 1.221 115 V CB 0.866 32.509 31.823 -0.301 0.000 1.180 115 V HN 0.903 nan 8.190 nan 0.000 0.554 116 C N -0.278 119.109 119.300 0.145 0.000 3.336 116 C HA 0.519 4.979 4.460 -0.001 0.000 0.291 116 C C 1.197 176.299 174.990 0.186 0.000 1.363 116 C CA -0.091 59.053 59.018 0.210 0.000 1.737 116 C CB -0.284 27.694 27.740 0.397 0.000 2.274 116 C HN 0.552 nan 8.230 nan 0.000 0.663 117 S N 0.995 116.799 115.700 0.173 0.000 3.706 117 S HA -0.174 4.296 4.470 -0.001 0.000 0.363 117 S C -0.023 174.626 174.600 0.082 0.000 0.999 117 S CA 0.716 58.983 58.200 0.113 0.000 1.143 117 S CB -1.405 61.832 63.200 0.063 0.000 0.902 117 S HN 0.883 nan 8.310 nan 0.000 0.476 118 R N -0.009 120.560 120.500 0.116 0.000 2.486 118 R HA 0.611 4.950 4.340 -0.001 0.000 0.286 118 R C -0.167 176.009 176.300 -0.207 0.000 0.999 118 R CA -0.617 55.435 56.100 -0.080 0.000 0.993 118 R CB 1.267 31.487 30.300 -0.133 0.000 1.084 118 R HN 0.162 nan 8.270 nan 0.000 0.487 119 V N 3.971 123.643 119.914 -0.403 0.000 2.435 119 V HA 0.354 4.473 4.120 -0.001 0.000 0.290 119 V C -1.100 174.632 176.094 -0.603 0.000 1.030 119 V CA -0.513 61.594 62.300 -0.321 0.000 0.881 119 V CB 1.119 32.854 31.823 -0.147 0.000 0.983 119 V HN 0.580 nan 8.190 nan 0.000 0.445 120 Y N 1.641 122.027 120.300 0.142 0.000 2.446 120 Y HA 0.363 4.913 4.550 0.000 0.000 0.345 120 Y C 1.443 177.479 175.900 0.228 0.000 0.984 120 Y CA -0.627 57.582 58.100 0.182 0.000 1.058 120 Y CB 2.066 40.671 38.460 0.241 0.000 1.220 120 Y HN 0.703 nan 8.280 nan 0.000 0.455 121 T N -2.773 111.951 114.554 0.284 0.000 3.067 121 T HA 0.069 4.419 4.350 -0.001 0.000 0.261 121 T C 0.160 174.903 174.700 0.072 0.000 1.110 121 T CA 0.935 63.127 62.100 0.153 0.000 1.113 121 T CB -0.238 68.638 68.868 0.012 0.000 0.917 121 T HN 0.545 nan 8.240 nan 0.000 0.499 122 H N -0.263 118.992 119.070 0.309 0.000 2.717 122 H HA 0.399 4.955 4.556 -0.000 0.000 0.366 122 H C 0.797 176.006 175.328 -0.198 0.000 1.132 122 H CA -1.043 55.045 56.048 0.066 0.000 1.180 122 H CB 1.901 31.698 29.762 0.058 0.000 1.678 122 H HN -0.086 nan 8.280 nan 0.000 0.537 123 I N 1.164 121.447 120.570 -0.478 0.000 2.208 123 I HA -0.282 3.887 4.170 -0.001 0.000 0.245 123 I C 2.437 178.429 176.117 -0.209 0.000 1.097 123 I CA 1.492 62.437 61.300 -0.593 0.000 1.363 123 I CB -0.739 36.882 38.000 -0.633 0.000 1.051 123 I HN 0.530 nan 8.210 nan 0.000 0.413 124 S N 1.823 117.449 115.700 -0.122 0.000 2.353 124 S HA -0.210 4.259 4.470 -0.001 0.000 0.222 124 S C 1.740 176.279 174.600 -0.103 0.000 1.035 124 S CA 1.481 59.623 58.200 -0.097 0.000 1.025 124 S CB -0.800 62.352 63.200 -0.081 0.000 0.902 124 S HN 0.407 nan 8.310 nan 0.000 0.440 125 N N 1.265 119.942 118.700 -0.039 0.000 2.272 125 N HA -0.032 4.708 4.740 -0.001 0.000 0.185 125 N C 1.312 176.658 175.510 -0.272 0.000 1.014 125 N CA 1.241 54.263 53.050 -0.046 0.000 0.870 125 N CB -0.710 37.855 38.487 0.131 0.000 0.975 125 N HN 0.593 nan 8.380 nan 0.000 0.433 126 F N 1.487 121.199 119.950 -0.397 0.000 2.113 126 F HA -0.118 4.409 4.527 -0.001 0.000 0.297 126 F C 2.213 177.825 175.800 -0.314 0.000 1.103 126 F CA 0.803 58.413 58.000 -0.649 0.000 1.248 126 F CB -0.694 38.067 39.000 -0.399 0.000 0.999 126 F HN -0.022 nan 8.300 nan 0.000 0.475 127 C N 1.237 120.213 119.300 -0.541 0.000 2.393 127 C HA -0.207 4.252 4.460 -0.001 0.000 0.276 127 C C 2.883 177.644 174.990 -0.381 0.000 1.215 127 C CA 1.577 60.325 59.018 -0.451 0.000 1.743 127 C CB -1.431 26.200 27.740 -0.182 0.000 2.044 127 C HN 0.567 nan 8.230 nan 0.000 0.464 128 R N -0.139 120.194 120.500 -0.280 0.000 2.117 128 R HA -0.227 4.112 4.340 -0.001 0.000 0.243 128 R C 2.113 178.270 176.300 -0.239 0.000 1.143 128 R CA 2.282 58.259 56.100 -0.205 0.000 0.968 128 R CB -0.519 29.700 30.300 -0.136 0.000 0.863 128 R HN 0.802 nan 8.270 nan 0.000 0.444 129 H N -0.721 118.083 119.070 -0.444 0.000 2.261 129 H HA -0.198 4.357 4.556 -0.001 0.000 0.301 129 H C 1.755 176.853 175.328 -0.383 0.000 1.067 129 H CA 2.208 58.009 56.048 -0.412 0.000 1.297 129 H CB -0.810 28.585 29.762 -0.611 0.000 1.377 129 H HN 0.242 nan 8.280 nan 0.000 0.492 130 Y N 0.936 120.763 120.300 -0.788 0.000 2.002 130 Y HA -0.268 4.281 4.550 -0.001 0.000 0.268 130 Y C 2.637 178.287 175.900 -0.417 0.000 1.177 130 Y CA 1.926 59.671 58.100 -0.591 0.000 1.111 130 Y CB -1.143 37.045 38.460 -0.453 0.000 0.952 130 Y HN 0.207 nan 8.280 nan 0.000 0.491 131 V N -0.018 119.574 119.914 -0.537 0.000 3.330 131 V HA -0.184 3.935 4.120 -0.001 0.000 0.273 131 V C 1.168 177.044 176.094 -0.363 0.000 1.179 131 V CA 2.486 64.508 62.300 -0.463 0.000 1.174 131 V CB -0.843 30.834 31.823 -0.245 0.000 0.794 131 V HN 0.714 nan 8.190 nan 0.000 0.527 132 T N -1.697 112.618 114.554 -0.400 0.000 2.958 132 T HA 0.109 4.458 4.350 -0.001 0.000 0.256 132 T C 1.330 175.841 174.700 -0.314 0.000 0.983 132 T CA 0.757 62.691 62.100 -0.277 0.000 0.924 132 T CB 0.474 69.228 68.868 -0.190 0.000 1.136 132 T HN 0.680 nan 8.240 nan 0.000 0.506 133 S N -0.378 115.010 115.700 -0.519 0.000 2.679 133 S HA 0.191 4.660 4.470 -0.001 0.000 0.258 133 S C 0.918 175.214 174.600 -0.507 0.000 1.068 133 S CA -0.388 57.507 58.200 -0.509 0.000 1.115 133 S CB 0.016 62.868 63.200 -0.579 0.000 1.078 133 S HN 0.343 nan 8.310 nan 0.000 0.603 134 H N 0.415 119.311 119.070 -0.290 0.000 3.205 134 H HA 0.494 5.050 4.556 -0.001 0.000 0.252 134 H C 0.016 175.179 175.328 -0.275 0.000 1.015 134 H CA -0.231 55.723 56.048 -0.157 0.000 1.192 134 H CB 0.153 30.023 29.762 0.179 0.000 1.474 134 H HN 0.200 nan 8.280 nan 0.000 0.484 135 K N 1.809 121.943 120.400 -0.443 0.000 2.350 135 K HA 0.088 4.407 4.320 -0.001 0.000 0.279 135 K C 1.445 177.951 176.600 -0.157 0.000 1.027 135 K CA -0.067 56.015 56.287 -0.341 0.000 0.969 135 K CB 1.097 33.352 32.500 -0.408 0.000 0.954 135 K HN 0.027 nan 8.250 nan 0.000 0.474 136 R N 2.421 122.872 120.500 -0.081 0.000 2.075 136 R HA 0.053 4.393 4.340 -0.001 0.000 0.226 136 R C -0.210 176.055 176.300 -0.059 0.000 1.114 136 R CA 0.720 56.792 56.100 -0.047 0.000 0.972 136 R CB 0.187 30.477 30.300 -0.017 0.000 0.869 136 R HN 0.570 nan 8.270 nan 0.000 0.437 137 N N 2.177 120.837 118.700 -0.065 0.000 2.466 137 N HA 0.038 4.777 4.740 -0.001 0.000 0.263 137 N C -0.841 174.619 175.510 -0.083 0.000 1.178 137 N CA 0.165 53.177 53.050 -0.064 0.000 0.983 137 N CB 1.330 39.786 38.487 -0.052 0.000 1.331 137 N HN 0.061 nan 8.380 nan 0.000 0.500 138 V N 0.051 119.917 119.914 -0.080 0.000 2.370 138 V HA 0.376 4.495 4.120 -0.001 0.000 0.279 138 V C 0.330 176.372 176.094 -0.086 0.000 1.029 138 V CA -1.097 61.152 62.300 -0.085 0.000 0.870 138 V CB 1.219 32.994 31.823 -0.080 0.000 0.984 138 V HN 0.223 nan 8.190 nan 0.000 0.451 139 K N 5.519 125.862 120.400 -0.095 0.000 2.285 139 K HA 0.534 4.853 4.320 -0.001 0.000 0.286 139 K C -0.338 176.127 176.600 -0.224 0.000 1.072 139 K CA -0.279 55.901 56.287 -0.179 0.000 0.913 139 K CB 0.696 33.083 32.500 -0.189 0.000 1.067 139 K HN 0.819 nan 8.250 nan 0.000 0.479 140 V N 2.462 122.222 119.914 -0.257 0.000 3.262 140 V HA 0.518 4.637 4.120 -0.001 0.000 0.313 140 V C -0.673 175.179 176.094 -0.404 0.000 1.070 140 V CA -0.801 61.408 62.300 -0.150 0.000 1.049 140 V CB 0.548 32.340 31.823 -0.052 0.000 1.157 140 V HN 0.639 nan 8.190 nan 0.000 0.454 141 Y N 1.563 121.906 120.300 0.071 0.000 2.475 141 Y HA 0.460 5.009 4.550 -0.001 0.000 0.343 141 Y C -2.590 173.411 175.900 0.168 0.000 1.068 141 Y CA -2.112 56.043 58.100 0.091 0.000 1.307 141 Y CB 1.650 40.157 38.460 0.080 0.000 1.097 141 Y HN 0.495 nan 8.280 nan 0.000 0.530 142 P HA 0.081 nan 4.420 nan 0.000 0.278 142 P C -0.015 177.370 177.300 0.141 0.000 1.238 142 P CA -0.204 63.006 63.100 0.183 0.000 0.794 142 P CB 1.659 33.464 31.700 0.176 0.000 0.955 143 C N 5.886 125.286 119.300 0.167 0.000 2.576 143 C HA 0.229 4.688 4.460 -0.001 0.000 0.401 143 C C -0.640 174.112 174.990 -0.396 0.000 1.314 143 C CA -1.837 57.227 59.018 0.076 0.000 1.855 143 C CB -0.281 27.707 27.740 0.413 0.000 2.537 143 C HN 0.476 nan 8.230 nan 0.000 0.578 144 P HA -0.080 nan 4.420 nan 0.000 0.225 144 P C 0.699 177.369 177.300 -1.050 0.000 1.148 144 P CA 1.483 63.975 63.100 -1.013 0.000 0.779 144 P CB -0.090 31.098 31.700 -0.855 0.000 0.780 145 F N -0.092 119.569 119.950 -0.481 0.000 2.727 145 F HA 0.154 4.681 4.527 -0.001 0.000 0.302 145 F C 1.758 177.385 175.800 -0.288 0.000 1.097 145 F CA 0.072 57.773 58.000 -0.498 0.000 1.330 145 F CB -0.631 37.770 39.000 -0.999 0.000 1.084 145 F HN 0.177 nan 8.300 nan 0.000 0.578 146 C N -5.217 114.061 119.300 -0.036 0.000 4.036 146 C HA 0.298 4.757 4.460 -0.001 0.000 0.325 146 C C 0.582 175.703 174.990 0.218 0.000 2.447 146 C CA -1.079 58.059 59.018 0.199 0.000 1.486 146 C CB -1.702 26.266 27.740 0.380 0.000 2.840 146 C HN 0.250 nan 8.230 nan 0.000 0.484 147 F N 1.527 121.539 119.950 0.103 0.000 3.105 147 F HA -0.184 4.342 4.527 -0.001 0.000 0.280 147 F C 0.815 176.624 175.800 0.016 0.000 0.894 147 F CA 1.796 59.826 58.000 0.050 0.000 0.992 147 F CB -1.425 37.586 39.000 0.017 0.000 1.047 147 F HN 0.662 nan 8.300 nan 0.000 0.607 148 K N 2.284 122.731 120.400 0.080 0.000 2.349 148 K HA 0.161 4.480 4.320 -0.001 0.000 0.288 148 K C 0.530 176.983 176.600 -0.246 0.000 1.058 148 K CA -0.354 55.854 56.287 -0.132 0.000 0.953 148 K CB 0.567 32.894 32.500 -0.288 0.000 0.997 148 K HN 0.256 nan 8.250 nan 0.000 0.477 149 E N 4.089 124.142 120.200 -0.244 0.000 2.331 149 E HA 0.153 4.502 4.350 -0.001 0.000 0.272 149 E C -0.653 175.700 176.600 -0.412 0.000 1.036 149 E CA -0.143 56.163 56.400 -0.158 0.000 0.864 149 E CB 0.611 30.272 29.700 -0.065 0.000 1.035 149 E HN 0.302 nan 8.360 nan 0.000 0.408 150 F N -0.232 119.744 119.950 0.044 0.000 2.563 150 F HA 0.164 4.690 4.527 -0.001 0.000 0.316 150 F C 1.464 177.338 175.800 0.122 0.000 1.076 150 F CA -0.762 57.267 58.000 0.048 0.000 0.921 150 F CB 2.049 41.067 39.000 0.029 0.000 1.209 150 F HN 0.396 nan 8.300 nan 0.000 0.462 151 T N -1.865 112.837 114.554 0.248 0.000 3.067 151 T HA 0.218 4.567 4.350 -0.001 0.000 0.257 151 T C 0.693 175.510 174.700 0.195 0.000 1.105 151 T CA 0.351 62.567 62.100 0.193 0.000 1.104 151 T CB -0.009 68.909 68.868 0.083 0.000 0.925 151 T HN 0.404 nan 8.240 nan 0.000 0.498 152 R N 0.895 121.467 120.500 0.120 0.000 2.483 152 R HA 0.374 4.713 4.340 -0.001 0.000 0.303 152 R C 0.921 177.086 176.300 -0.225 0.000 0.987 152 R CA -0.550 55.505 56.100 -0.074 0.000 0.881 152 R CB 1.520 31.793 30.300 -0.044 0.000 1.177 152 R HN 0.067 nan 8.270 nan 0.000 0.451 153 K N 2.530 122.562 120.400 -0.614 0.000 2.113 153 K HA -0.226 4.093 4.320 -0.001 0.000 0.208 153 K C 0.948 177.352 176.600 -0.326 0.000 1.047 153 K CA 2.350 58.258 56.287 -0.631 0.000 0.928 153 K CB 0.173 32.153 32.500 -0.866 0.000 0.716 153 K HN 0.651 nan 8.250 nan 0.000 0.446 154 D N -0.131 120.119 120.400 -0.251 0.000 2.219 154 D HA -0.185 4.454 4.640 -0.001 0.000 0.205 154 D C 1.252 177.455 176.300 -0.162 0.000 0.970 154 D CA 0.898 54.796 54.000 -0.171 0.000 0.851 154 D CB -0.455 40.269 40.800 -0.126 0.000 0.943 154 D HN 0.203 nan 8.370 nan 0.000 0.488 155 N N 0.172 118.771 118.700 -0.168 0.000 2.250 155 N HA -0.058 4.681 4.740 -0.001 0.000 0.181 155 N C 1.836 177.088 175.510 -0.429 0.000 1.017 155 N CA 0.461 53.409 53.050 -0.170 0.000 0.866 155 N CB -0.377 38.092 38.487 -0.029 0.000 0.985 155 N HN 0.215 nan 8.380 nan 0.000 0.429 156 M N 0.931 120.159 119.600 -0.620 0.000 2.132 156 M HA -0.089 4.391 4.480 -0.001 0.000 0.263 156 M C 1.310 177.354 176.300 -0.427 0.000 1.065 156 M CA 1.363 56.054 55.300 -1.015 0.000 1.122 156 M CB -0.735 31.564 32.600 -0.502 0.000 1.365 156 M HN -0.012 nan 8.290 nan 0.000 0.411 157 T N 1.324 115.726 114.554 -0.253 0.000 2.746 157 T HA -0.062 4.288 4.350 -0.001 0.000 0.267 157 T C 1.800 176.435 174.700 -0.107 0.000 1.039 157 T CA 1.670 63.690 62.100 -0.133 0.000 1.142 157 T CB -0.384 68.414 68.868 -0.117 0.000 0.866 157 T HN 0.591 nan 8.240 nan 0.000 0.444 158 A N 0.987 123.728 122.820 -0.132 0.000 1.873 158 A HA -0.114 4.205 4.320 -0.001 0.000 0.215 158 A C 1.952 179.480 177.584 -0.093 0.000 1.186 158 A CA 2.188 54.169 52.037 -0.093 0.000 0.616 158 A CB -0.989 17.964 19.000 -0.078 0.000 0.823 158 A HN 0.710 nan 8.150 nan 0.000 0.442 159 H N -0.160 118.776 119.070 -0.223 0.000 2.289 159 H HA -0.131 4.424 4.556 -0.001 0.000 0.296 159 H C 1.777 177.061 175.328 -0.073 0.000 1.091 159 H CA 2.377 58.322 56.048 -0.170 0.000 1.274 159 H CB -0.453 29.102 29.762 -0.345 0.000 1.364 159 H HN 0.090 nan 8.280 nan 0.000 0.490 160 V N 1.287 121.123 119.914 -0.130 0.000 2.255 160 V HA -0.285 3.835 4.120 -0.001 0.000 0.247 160 V C 2.448 178.525 176.094 -0.029 0.000 1.051 160 V CA 2.423 64.759 62.300 0.059 0.000 1.018 160 V CB -0.458 31.496 31.823 0.219 0.000 0.641 160 V HN 0.492 nan 8.190 nan 0.000 0.445 161 K N -0.505 119.864 120.400 -0.051 0.000 2.057 161 K HA -0.119 4.201 4.320 -0.001 0.000 0.207 161 K C 2.019 178.560 176.600 -0.099 0.000 1.049 161 K CA 1.673 57.926 56.287 -0.057 0.000 0.931 161 K CB -0.271 32.200 32.500 -0.048 0.000 0.714 161 K HN 0.427 nan 8.250 nan 0.000 0.440 162 I N 0.189 120.678 120.570 -0.135 0.000 2.296 162 I HA -0.192 3.978 4.170 -0.001 0.000 0.242 162 I C 2.096 178.089 176.117 -0.206 0.000 1.087 162 I CA 0.573 61.790 61.300 -0.138 0.000 1.393 162 I CB -0.137 37.802 38.000 -0.102 0.000 1.093 162 I HN -0.033 nan 8.210 nan 0.000 0.421 163 I N 0.457 120.814 120.570 -0.355 0.000 2.179 163 I HA -0.276 3.893 4.170 -0.001 0.000 0.242 163 I C 2.246 178.052 176.117 -0.518 0.000 1.088 163 I CA 1.734 62.741 61.300 -0.488 0.000 1.357 163 I CB -0.806 36.719 38.000 -0.792 0.000 1.051 163 I HN 0.235 nan 8.210 nan 0.000 0.409 164 H N 1.109 120.019 119.070 -0.266 0.000 2.526 164 H HA 0.217 4.772 4.556 -0.001 0.000 0.274 164 H C 1.011 176.186 175.328 -0.256 0.000 0.999 164 H CA 0.634 56.520 56.048 -0.269 0.000 1.157 164 H CB -0.673 28.871 29.762 -0.362 0.000 1.407 164 H HN 0.262 nan 8.280 nan 0.000 0.568 165 K N 1.380 121.707 120.400 -0.121 0.000 3.772 165 K HA -0.190 4.129 4.320 -0.001 0.000 0.274 165 K C 0.653 177.189 176.600 -0.105 0.000 0.815 165 K CA 1.094 57.321 56.287 -0.100 0.000 0.642 165 K CB -3.180 nan 32.500 nan 0.000 1.709 165 K HN 0.523 nan 8.250 nan 0.000 0.438 166 I N 0.000 120.504 120.570 -0.110 0.000 0.000 166 I HA 0.000 4.169 4.170 -0.001 0.000 0.000 166 I CA 0.000 61.230 61.300 -0.116 0.000 0.000 166 I CB 0.000 37.955 38.000 -0.076 0.000 0.000 166 I HN 0.000 nan 8.210 nan 0.000 0.000