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 3i4m_1_F DATA FIRST_RESID 68 DATA SEQUENCE TLKEKAIPKD QRATTPYMTK YERARILGTR ALQISMNAPV FVDLEGETDP DATA SEQUENCE LRIAMKELAE KKIPLVIRRY LPDGSFEDWS VEELIVDL 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 68 T HA 0.000 nan 4.350 nan 0.000 0.228 68 T C 0.000 174.716 174.700 0.026 0.000 1.109 68 T CA 0.000 62.114 62.100 0.024 0.000 1.349 68 T CB 0.000 68.879 68.868 0.018 0.000 0.612 69 L N 2.300 123.541 121.223 0.031 0.000 2.454 69 L HA 0.391 4.731 4.340 -0.000 0.000 0.284 69 L C 1.299 178.193 176.870 0.039 0.000 1.139 69 L CA -0.310 54.548 54.840 0.029 0.000 0.911 69 L CB 0.338 42.413 42.059 0.027 0.000 1.262 69 L HN 0.208 nan 8.230 nan 0.000 0.453 70 K N 1.191 121.610 120.400 0.032 0.000 2.525 70 K HA -0.042 4.278 4.320 -0.000 0.000 0.192 70 K C 0.459 177.079 176.600 0.032 0.000 1.029 70 K CA 0.288 56.599 56.287 0.039 0.000 1.029 70 K CB 0.129 32.647 32.500 0.030 0.000 0.814 70 K HN 0.412 nan 8.250 nan 0.000 0.503 71 E N 1.695 121.906 120.200 0.018 0.000 2.902 71 E HA -0.063 4.287 4.350 -0.000 0.000 0.231 71 E C -0.015 176.572 176.600 -0.022 0.000 1.422 71 E CA 0.223 56.620 56.400 -0.005 0.000 1.418 71 E CB -0.481 29.212 29.700 -0.012 0.000 1.323 71 E HN 0.030 nan 8.360 nan 0.000 0.428 72 K N 0.214 120.620 120.400 0.010 0.000 2.211 72 K HA -0.248 4.072 4.320 -0.000 0.000 0.101 72 K C 0.385 176.893 176.600 -0.154 0.000 1.073 72 K CA 1.983 58.276 56.287 0.011 0.000 0.606 72 K CB -1.112 31.386 32.500 -0.003 0.000 0.470 72 K HN 0.344 nan 8.250 nan 0.000 1.032 73 A N -1.598 120.954 122.820 -0.446 0.000 2.581 73 A HA 0.604 4.924 4.320 -0.000 0.000 0.290 73 A C -0.834 176.438 177.584 -0.520 0.000 1.119 73 A CA -0.596 51.066 52.037 -0.625 0.000 0.670 73 A CB 0.642 18.865 19.000 -1.294 0.000 1.280 73 A HN 0.424 nan 8.150 nan 0.000 0.425 74 I N 1.882 122.224 120.570 -0.380 0.000 3.248 74 I HA -0.046 4.124 4.170 -0.000 0.000 0.344 74 I C -1.678 174.293 176.117 -0.242 0.000 1.190 74 I CA 0.159 61.313 61.300 -0.244 0.000 1.489 74 I CB -0.091 37.807 38.000 -0.169 0.000 1.285 74 I HN 0.429 nan 8.210 nan 0.000 0.516 75 P HA 0.139 nan 4.420 nan 0.000 0.282 75 P C -0.128 177.076 177.300 -0.161 0.000 1.249 75 P CA -0.630 62.380 63.100 -0.151 0.000 0.806 75 P CB 0.958 32.590 31.700 -0.114 0.000 0.984 76 K N 0.117 120.407 120.400 -0.183 0.000 2.293 76 K HA -0.175 4.145 4.320 -0.000 0.000 0.204 76 K C 0.643 177.111 176.600 -0.220 0.000 1.045 76 K CA 1.259 57.392 56.287 -0.257 0.000 0.933 76 K CB -0.260 32.076 32.500 -0.273 0.000 0.736 76 K HN 0.564 nan 8.250 nan 0.000 0.463 77 D N 0.090 120.399 120.400 -0.152 0.000 2.264 77 D HA 0.040 4.680 4.640 -0.000 0.000 0.250 77 D C -0.110 176.133 176.300 -0.094 0.000 1.113 77 D CA 0.232 54.163 54.000 -0.114 0.000 0.871 77 D CB 0.832 41.579 40.800 -0.089 0.000 1.167 77 D HN 0.100 nan 8.370 nan 0.000 0.447 78 Q N -0.170 119.588 119.800 -0.070 0.000 2.371 78 Q HA -0.218 4.122 4.340 -0.000 0.000 0.169 78 Q C -0.023 175.962 176.000 -0.026 0.000 0.577 78 Q CA 0.538 56.315 55.803 -0.043 0.000 1.340 78 Q CB -1.012 27.698 28.738 -0.047 0.000 1.201 78 Q HN 0.531 nan 8.270 nan 0.000 0.984 79 R N 0.056 120.527 120.500 -0.049 0.000 2.619 79 R HA 0.105 4.445 4.340 -0.000 0.000 0.268 79 R C 1.055 177.418 176.300 0.105 0.000 0.990 79 R CA 1.155 57.264 56.100 0.015 0.000 1.092 79 R CB 0.327 30.577 30.300 -0.083 0.000 0.935 79 R HN 0.365 nan 8.270 nan 0.000 0.415 80 A N 2.178 125.092 122.820 0.157 0.000 2.026 80 A HA 0.073 4.393 4.320 -0.000 0.000 0.201 80 A C 0.686 178.376 177.584 0.176 0.000 1.318 80 A CA 0.547 52.668 52.037 0.140 0.000 0.857 80 A CB -0.444 18.609 19.000 0.087 0.000 0.939 80 A HN 0.850 nan 8.150 nan 0.000 0.476 81 T N -1.123 113.559 114.554 0.213 0.000 2.506 81 T HA 0.106 4.456 4.350 -0.000 0.000 0.377 81 T C 0.534 175.279 174.700 0.075 0.000 1.058 81 T CA 0.727 62.900 62.100 0.122 0.000 1.051 81 T CB -0.473 68.439 68.868 0.074 0.000 1.032 81 T HN 0.159 nan 8.240 nan 0.000 0.541 82 T N 2.708 117.222 114.554 -0.066 0.000 2.884 82 T HA 0.301 4.650 4.350 -0.000 0.000 0.298 82 T C -1.414 173.147 174.700 -0.230 0.000 0.998 82 T CA -0.984 61.089 62.100 -0.044 0.000 1.124 82 T CB 0.953 69.810 68.868 -0.018 0.000 0.931 82 T HN 0.503 nan 8.240 nan 0.000 0.531 83 P HA 0.024 nan 4.420 nan 0.000 0.223 83 P C -0.254 176.890 177.300 -0.260 0.000 1.151 83 P CA 0.908 63.972 63.100 -0.060 0.000 0.787 83 P CB 0.144 31.827 31.700 -0.028 0.000 0.788 84 Y N -1.530 118.675 120.300 -0.157 0.000 2.486 84 Y HA 0.443 4.993 4.550 -0.000 0.000 0.356 84 Y C 1.121 176.908 175.900 -0.188 0.000 1.330 84 Y CA -0.998 57.033 58.100 -0.115 0.000 1.557 84 Y CB -0.085 38.336 38.460 -0.065 0.000 1.647 84 Y HN -0.282 nan 8.280 nan 0.000 0.585 85 M N 0.665 120.319 119.600 0.090 0.000 2.508 85 M HA 0.368 4.848 4.480 -0.000 0.000 0.327 85 M C -0.651 175.662 176.300 0.021 0.000 1.160 85 M CA -0.722 54.578 55.300 0.000 0.000 0.980 85 M CB 1.565 34.179 32.600 0.024 0.000 1.693 85 M HN 0.803 nan 8.290 nan 0.000 0.452 86 T N 0.273 114.838 114.554 0.018 0.000 2.909 86 T HA 0.284 4.634 4.350 -0.000 0.000 0.289 86 T C 0.958 175.689 174.700 0.051 0.000 1.005 86 T CA -0.601 61.543 62.100 0.073 0.000 1.084 86 T CB 1.008 69.976 68.868 0.167 0.000 0.975 86 T HN 0.900 nan 8.240 nan 0.000 0.509 87 K N 1.141 121.529 120.400 -0.021 0.000 2.173 87 K HA -0.255 4.065 4.320 -0.000 0.000 0.207 87 K C 1.139 177.571 176.600 -0.280 0.000 1.046 87 K CA 1.770 57.940 56.287 -0.195 0.000 0.929 87 K CB -0.718 31.578 32.500 -0.340 0.000 0.720 87 K HN 0.737 nan 8.250 nan 0.000 0.453 88 Y N 1.855 122.148 120.300 -0.010 0.000 2.153 88 Y HA -0.038 4.512 4.550 -0.000 0.000 0.289 88 Y C 2.359 178.259 175.900 -0.001 0.000 1.127 88 Y CA 1.284 59.381 58.100 -0.005 0.000 1.131 88 Y CB -0.376 38.081 38.460 -0.005 0.000 0.995 88 Y HN 0.106 nan 8.280 nan 0.000 0.505 89 E N 0.435 120.731 120.200 0.160 0.000 2.114 89 E HA -0.294 4.056 4.350 -0.000 0.000 0.199 89 E C 2.243 178.874 176.600 0.052 0.000 1.008 89 E CA 1.829 58.282 56.400 0.088 0.000 0.810 89 E CB -0.281 29.452 29.700 0.055 0.000 0.739 89 E HN 0.559 nan 8.360 nan 0.000 0.456 90 R N 0.856 121.372 120.500 0.027 0.000 2.073 90 R HA 0.026 4.366 4.340 -0.000 0.000 0.229 90 R C 2.361 178.664 176.300 0.004 0.000 1.120 90 R CA 1.218 57.326 56.100 0.013 0.000 0.967 90 R CB -0.434 29.866 30.300 -0.001 0.000 0.862 90 R HN 0.081 nan 8.270 nan 0.000 0.436 91 A N 1.802 124.612 122.820 -0.017 0.000 1.865 91 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 91 A C 2.335 179.926 177.584 0.012 0.000 1.191 91 A CA 1.782 53.806 52.037 -0.022 0.000 0.623 91 A CB -0.574 18.388 19.000 -0.063 0.000 0.826 91 A HN 0.383 nan 8.150 nan 0.000 0.444 92 R N 0.178 120.702 120.500 0.040 0.000 2.096 92 R HA -0.009 4.331 4.340 -0.000 0.000 0.235 92 R C 1.782 178.106 176.300 0.041 0.000 1.127 92 R CA 1.728 57.858 56.100 0.051 0.000 0.968 92 R CB -0.726 29.619 30.300 0.076 0.000 0.861 92 R HN 0.581 nan 8.270 nan 0.000 0.440 93 I N -0.022 120.572 120.570 0.041 0.000 2.094 93 I HA -0.291 3.879 4.170 -0.000 0.000 0.234 93 I C 2.167 178.301 176.117 0.030 0.000 1.063 93 I CA 1.330 62.654 61.300 0.040 0.000 1.328 93 I CB -0.422 37.605 38.000 0.046 0.000 1.058 93 I HN 0.167 nan 8.210 nan 0.000 0.400 94 L N 0.648 121.884 121.223 0.022 0.000 2.030 94 L HA -0.301 4.039 4.340 -0.000 0.000 0.222 94 L C 2.584 179.459 176.870 0.009 0.000 1.082 94 L CA 2.031 56.878 54.840 0.013 0.000 0.785 94 L CB -1.385 40.677 42.059 0.005 0.000 0.895 94 L HN 0.434 nan 8.230 nan 0.000 0.439 95 G N -1.299 107.506 108.800 0.009 0.000 2.639 95 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.216 95 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.216 95 G C 1.394 176.299 174.900 0.009 0.000 1.267 95 G CA 1.438 46.543 45.100 0.007 0.000 0.801 95 G HN 0.334 nan 8.290 nan 0.000 0.592 96 T N 0.760 115.324 114.554 0.017 0.000 2.564 96 T HA -0.284 4.065 4.350 -0.000 0.000 0.264 96 T C 2.414 177.122 174.700 0.013 0.000 1.100 96 T CA 2.107 64.218 62.100 0.018 0.000 1.171 96 T CB -0.281 68.604 68.868 0.029 0.000 0.863 96 T HN 0.234 nan 8.240 nan 0.000 0.430 97 R N 1.549 122.059 120.500 0.016 0.000 2.103 97 R HA -0.037 4.303 4.340 -0.000 0.000 0.242 97 R C 2.385 178.677 176.300 -0.014 0.000 1.142 97 R CA 2.010 58.114 56.100 0.007 0.000 0.960 97 R CB -1.216 29.094 30.300 0.016 0.000 0.858 97 R HN 0.458 nan 8.270 nan 0.000 0.439 98 A N 0.421 123.235 122.820 -0.011 0.000 1.845 98 A HA -0.140 4.180 4.320 -0.000 0.000 0.215 98 A C 2.072 179.645 177.584 -0.019 0.000 1.195 98 A CA 1.531 53.556 52.037 -0.019 0.000 0.616 98 A CB -0.944 18.048 19.000 -0.013 0.000 0.832 98 A HN 0.371 nan 8.150 nan 0.000 0.443 99 L N -0.011 121.206 121.223 -0.010 0.000 2.197 99 L HA -0.255 4.085 4.340 -0.000 0.000 0.215 99 L C 2.211 179.074 176.870 -0.011 0.000 1.095 99 L CA 2.419 57.255 54.840 -0.008 0.000 0.764 99 L CB -0.631 41.428 42.059 -0.001 0.000 0.897 99 L HN 0.555 nan 8.230 nan 0.000 0.436 100 Q N -1.050 118.741 119.800 -0.015 0.000 2.204 100 Q HA 0.012 4.352 4.340 -0.000 0.000 0.198 100 Q C 2.303 178.279 176.000 -0.040 0.000 0.946 100 Q CA 1.278 57.069 55.803 -0.019 0.000 0.859 100 Q CB 0.047 28.778 28.738 -0.011 0.000 0.946 100 Q HN 0.568 nan 8.270 nan 0.000 0.474 101 I N 1.235 121.772 120.570 -0.054 0.000 2.394 101 I HA -0.225 3.945 4.170 -0.000 0.000 0.251 101 I C 2.464 178.549 176.117 -0.052 0.000 1.136 101 I CA 1.216 62.471 61.300 -0.075 0.000 1.425 101 I CB -0.262 37.688 38.000 -0.083 0.000 1.079 101 I HN 0.212 nan 8.210 nan 0.000 0.425 102 S N 0.661 116.340 115.700 -0.036 0.000 2.428 102 S HA -0.071 4.399 4.470 -0.000 0.000 0.230 102 S C 1.864 176.451 174.600 -0.023 0.000 1.014 102 S CA 0.609 58.794 58.200 -0.026 0.000 0.957 102 S CB -0.213 62.976 63.200 -0.019 0.000 0.784 102 S HN 0.320 nan 8.310 nan 0.000 0.499 103 M N 1.594 121.181 119.600 -0.022 0.000 2.659 103 M HA 0.165 4.645 4.480 -0.000 0.000 0.243 103 M C -0.028 176.261 176.300 -0.019 0.000 1.111 103 M CA 0.405 55.696 55.300 -0.016 0.000 1.070 103 M CB -1.158 31.435 32.600 -0.012 0.000 1.525 103 M HN 0.357 nan 8.290 nan 0.000 0.517 104 N N 0.165 118.848 118.700 -0.029 0.000 2.862 104 N HA -0.100 4.640 4.740 -0.000 0.000 0.246 104 N C -0.259 175.228 175.510 -0.038 0.000 1.111 104 N CA 0.711 53.742 53.050 -0.032 0.000 0.688 104 N CB -1.131 37.345 38.487 -0.020 0.000 1.018 104 N HN 0.454 nan 8.380 nan 0.000 0.556 105 A N 0.323 123.110 122.820 -0.055 0.000 2.249 105 A HA 0.717 5.037 4.320 -0.000 0.000 0.281 105 A C -1.937 175.573 177.584 -0.122 0.000 1.127 105 A CA -0.763 51.234 52.037 -0.067 0.000 0.833 105 A CB 0.128 19.085 19.000 -0.071 0.000 1.140 105 A HN 0.032 nan 8.150 nan 0.000 0.502 106 P HA 0.427 nan 4.420 nan 0.000 0.279 106 P C -1.184 175.720 177.300 -0.659 0.000 1.239 106 P CA -0.203 62.747 63.100 -0.250 0.000 0.789 106 P CB 1.000 32.683 31.700 -0.028 0.000 0.933 107 V N 3.658 123.249 119.914 -0.538 0.000 2.417 107 V HA 0.296 4.416 4.120 -0.000 0.000 0.291 107 V C 0.149 175.962 176.094 -0.468 0.000 1.024 107 V CA -0.207 61.752 62.300 -0.568 0.000 0.861 107 V CB 0.932 32.611 31.823 -0.241 0.000 0.985 107 V HN 0.481 nan 8.190 nan 0.000 0.436 108 F N 3.533 123.487 119.950 0.007 0.000 2.819 108 F HA 0.465 4.992 4.527 -0.000 0.000 0.294 108 F C 0.259 176.063 175.800 0.007 0.000 1.166 108 F CA -0.302 57.703 58.000 0.007 0.000 1.374 108 F CB 0.496 39.501 39.000 0.008 0.000 0.956 108 F HN 0.248 nan 8.300 nan 0.000 0.509 109 V N -1.254 118.717 119.914 0.096 0.000 3.167 109 V HA 0.250 4.370 4.120 -0.000 0.000 0.310 109 V C -0.767 175.350 176.094 0.037 0.000 1.207 109 V CA -1.138 61.201 62.300 0.066 0.000 1.059 109 V CB 2.540 34.386 31.823 0.039 0.000 1.079 109 V HN -0.121 nan 8.190 nan 0.000 0.446 110 D N 2.480 122.898 120.400 0.030 0.000 2.479 110 D HA 0.378 5.018 4.640 -0.000 0.000 0.218 110 D C -0.481 175.824 176.300 0.009 0.000 1.131 110 D CA -0.303 53.709 54.000 0.019 0.000 0.916 110 D CB 1.060 41.872 40.800 0.020 0.000 1.022 110 D HN 0.204 nan 8.370 nan 0.000 0.515 111 L N 1.793 123.015 121.223 -0.001 0.000 2.640 111 L HA -0.092 4.248 4.340 -0.000 0.000 0.280 111 L C 1.201 178.070 176.870 -0.002 0.000 1.229 111 L CA 0.854 55.690 54.840 -0.006 0.000 0.919 111 L CB -0.247 41.803 42.059 -0.015 0.000 1.168 111 L HN 0.234 nan 8.230 nan 0.000 0.496 112 E N 2.317 122.517 120.200 -0.001 0.000 2.464 112 E HA 0.411 4.761 4.350 -0.000 0.000 0.260 112 E C 0.999 177.598 176.600 -0.002 0.000 1.318 112 E CA 0.528 56.929 56.400 0.001 0.000 1.571 112 E CB 0.074 29.775 29.700 0.003 0.000 1.525 112 E HN 0.868 nan 8.360 nan 0.000 0.449 113 G N 1.141 109.938 108.800 -0.004 0.000 4.686 113 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.235 113 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.235 113 G C -0.068 174.827 174.900 -0.008 0.000 1.589 113 G CA -0.364 44.733 45.100 -0.005 0.000 1.172 113 G HN 0.408 nan 8.290 nan 0.000 0.660 114 E N 1.727 121.923 120.200 -0.008 0.000 1.544 114 E HA -0.250 4.100 4.350 -0.000 0.000 0.167 114 E C 1.626 178.217 176.600 -0.014 0.000 1.106 114 E CA 1.439 57.833 56.400 -0.010 0.000 0.507 114 E CB -1.568 28.125 29.700 -0.010 0.000 1.038 114 E HN 1.129 nan 8.360 nan 0.000 0.263 115 T N -1.399 113.148 114.554 -0.012 0.000 2.897 115 T HA -0.202 4.148 4.350 -0.000 0.000 0.271 115 T C 0.651 175.341 174.700 -0.016 0.000 1.084 115 T CA 1.224 63.316 62.100 -0.014 0.000 1.123 115 T CB 0.088 68.949 68.868 -0.011 0.000 0.865 115 T HN 0.343 nan 8.240 nan 0.000 0.496 116 D N 1.431 121.822 120.400 -0.015 0.000 2.341 116 D HA 0.116 4.756 4.640 -0.000 0.000 0.245 116 D C -1.373 174.915 176.300 -0.020 0.000 1.106 116 D CA -2.027 51.964 54.000 -0.015 0.000 0.905 116 D CB 2.068 42.861 40.800 -0.012 0.000 1.202 116 D HN 0.108 nan 8.370 nan 0.000 0.426 117 P HA -0.114 nan 4.420 nan 0.000 0.214 117 P C 1.646 178.932 177.300 -0.022 0.000 1.162 117 P CA 0.319 63.403 63.100 -0.026 0.000 0.871 117 P CB 0.145 31.829 31.700 -0.026 0.000 0.783 118 L N -0.799 120.414 121.223 -0.016 0.000 2.721 118 L HA 0.033 4.373 4.340 -0.000 0.000 0.241 118 L C 2.163 179.027 176.870 -0.011 0.000 1.168 118 L CA 1.288 56.120 54.840 -0.012 0.000 0.866 118 L CB -1.268 40.785 42.059 -0.010 0.000 0.996 118 L HN -0.224 nan 8.230 nan 0.000 0.451 119 R N -0.695 119.797 120.500 -0.013 0.000 2.084 119 R HA 0.253 4.593 4.340 -0.000 0.000 0.209 119 R C 2.090 178.383 176.300 -0.011 0.000 1.173 119 R CA 1.177 57.270 56.100 -0.011 0.000 1.053 119 R CB -0.327 29.967 30.300 -0.011 0.000 0.948 119 R HN 0.377 nan 8.270 nan 0.000 0.460 120 I N 0.845 121.404 120.570 -0.019 0.000 2.264 120 I HA -0.271 3.899 4.170 -0.000 0.000 0.248 120 I C 2.261 178.365 176.117 -0.022 0.000 1.111 120 I CA 1.421 62.706 61.300 -0.026 0.000 1.382 120 I CB -0.489 37.484 38.000 -0.045 0.000 1.060 120 I HN 0.245 nan 8.210 nan 0.000 0.418 121 A N 1.157 123.965 122.820 -0.020 0.000 1.841 121 A HA -0.243 4.077 4.320 -0.000 0.000 0.216 121 A C 2.419 180.004 177.584 0.002 0.000 1.199 121 A CA 1.793 53.824 52.037 -0.010 0.000 0.621 121 A CB -0.712 18.282 19.000 -0.009 0.000 0.835 121 A HN 0.305 nan 8.150 nan 0.000 0.445 122 M N -0.948 118.653 119.600 0.001 0.000 2.108 122 M HA -0.214 4.266 4.480 -0.000 0.000 0.257 122 M C 2.334 178.640 176.300 0.010 0.000 1.071 122 M CA 2.030 57.333 55.300 0.005 0.000 1.093 122 M CB -0.488 32.112 32.600 0.001 0.000 1.345 122 M HN 0.455 nan 8.290 nan 0.000 0.403 123 K N 0.363 120.768 120.400 0.008 0.000 2.031 123 K HA -0.126 4.194 4.320 -0.000 0.000 0.205 123 K C 1.712 178.327 176.600 0.025 0.000 1.049 123 K CA 1.153 57.448 56.287 0.013 0.000 0.939 123 K CB -0.008 32.497 32.500 0.008 0.000 0.717 123 K HN 0.379 nan 8.250 nan 0.000 0.438 124 E N 0.797 121.011 120.200 0.025 0.000 2.086 124 E HA -0.245 4.105 4.350 -0.000 0.000 0.200 124 E C 1.976 178.610 176.600 0.058 0.000 1.012 124 E CA 1.259 57.690 56.400 0.051 0.000 0.812 124 E CB -0.194 29.535 29.700 0.048 0.000 0.743 124 E HN 0.166 nan 8.360 nan 0.000 0.453 125 L N 0.296 121.546 121.223 0.044 0.000 2.353 125 L HA -0.106 4.234 4.340 -0.000 0.000 0.220 125 L C 1.968 178.862 176.870 0.039 0.000 1.133 125 L CA 1.345 56.211 54.840 0.043 0.000 0.798 125 L CB -0.056 42.023 42.059 0.033 0.000 0.922 125 L HN 0.020 nan 8.230 nan 0.000 0.445 126 A N -1.381 121.460 122.820 0.034 0.000 2.147 126 A HA 0.056 4.376 4.320 -0.000 0.000 0.211 126 A C 1.745 179.349 177.584 0.033 0.000 1.160 126 A CA 0.580 52.635 52.037 0.030 0.000 0.781 126 A CB -0.146 18.868 19.000 0.024 0.000 0.842 126 A HN 0.535 nan 8.150 nan 0.000 0.475 127 E N -0.246 119.978 120.200 0.040 0.000 2.569 127 E HA 0.164 4.514 4.350 -0.000 0.000 0.205 127 E C -0.397 176.230 176.600 0.046 0.000 1.006 127 E CA -0.367 56.057 56.400 0.040 0.000 0.985 127 E CB 0.093 29.820 29.700 0.045 0.000 1.060 127 E HN 0.383 nan 8.360 nan 0.000 0.460 128 K N 1.209 121.638 120.400 0.048 0.000 2.945 128 K HA -0.251 4.069 4.320 -0.000 0.000 0.248 128 K C -0.264 176.372 176.600 0.060 0.000 0.911 128 K CA 0.733 57.051 56.287 0.052 0.000 0.672 128 K CB -0.729 31.797 32.500 0.043 0.000 1.291 128 K HN 0.145 nan 8.250 nan 0.000 0.483 129 K N 0.889 121.338 120.400 0.081 0.000 3.141 129 K HA 0.222 4.542 4.320 -0.000 0.000 0.248 129 K C -0.126 176.585 176.600 0.185 0.000 1.282 129 K CA 0.075 56.426 56.287 0.107 0.000 1.251 129 K CB 0.189 32.770 32.500 0.135 0.000 1.533 129 K HN 0.211 nan 8.250 nan 0.000 0.409 130 I N 2.794 123.448 120.570 0.141 0.000 2.354 130 I HA 0.160 4.329 4.170 -0.000 0.000 0.286 130 I C -1.650 174.546 176.117 0.132 0.000 1.007 130 I CA -2.271 59.131 61.300 0.170 0.000 1.167 130 I CB 1.756 39.825 38.000 0.115 0.000 1.320 130 I HN -0.021 nan 8.210 nan 0.000 0.458 131 P HA 0.064 nan 4.420 nan 0.000 0.285 131 P C -0.249 177.100 177.300 0.082 0.000 1.521 131 P CA 0.475 63.622 63.100 0.079 0.000 0.792 131 P CB 0.005 31.748 31.700 0.071 0.000 1.613 132 L N 0.052 121.328 121.223 0.088 0.000 2.322 132 L HA 0.422 4.762 4.340 -0.000 0.000 0.279 132 L C 0.143 177.060 176.870 0.079 0.000 1.036 132 L CA -1.051 53.836 54.840 0.079 0.000 0.807 132 L CB 2.312 44.420 42.059 0.080 0.000 1.226 132 L HN -0.266 nan 8.230 nan 0.000 0.433 133 V N 4.398 124.357 119.914 0.075 0.000 2.409 133 V HA 0.375 4.495 4.120 -0.000 0.000 0.291 133 V C 0.156 176.307 176.094 0.095 0.000 1.020 133 V CA -0.429 61.924 62.300 0.088 0.000 0.848 133 V CB 2.020 33.884 31.823 0.068 0.000 0.990 133 V HN 0.510 nan 8.190 nan 0.000 0.430 134 I N 5.103 125.753 120.570 0.134 0.000 2.337 134 I HA 0.373 4.543 4.170 -0.000 0.000 0.291 134 I C 0.594 176.795 176.117 0.139 0.000 1.046 134 I CA -0.190 61.185 61.300 0.125 0.000 1.324 134 I CB 0.845 38.919 38.000 0.122 0.000 1.409 134 I HN 0.575 nan 8.210 nan 0.000 0.494 135 R N 7.524 128.061 120.500 0.062 0.000 2.230 135 R HA 0.326 4.666 4.340 -0.000 0.000 0.337 135 R C -0.512 175.752 176.300 -0.060 0.000 1.063 135 R CA -0.543 55.524 56.100 -0.055 0.000 0.935 135 R CB 0.432 30.556 30.300 -0.295 0.000 1.121 135 R HN 0.543 nan 8.270 nan 0.000 0.486 136 R N 3.481 124.010 120.500 0.049 0.000 2.340 136 R HA 0.149 4.489 4.340 -0.000 0.000 0.300 136 R C -0.877 175.428 176.300 0.008 0.000 1.069 136 R CA -0.123 56.028 56.100 0.085 0.000 0.984 136 R CB 0.770 31.143 30.300 0.122 0.000 1.003 136 R HN 0.477 nan 8.270 nan 0.000 0.459 137 Y N 1.860 122.232 120.300 0.120 0.000 2.420 137 Y HA 0.364 4.914 4.550 -0.000 0.000 0.334 137 Y C 0.344 176.307 175.900 0.104 0.000 1.094 137 Y CA -0.698 57.484 58.100 0.138 0.000 1.126 137 Y CB 1.370 39.874 38.460 0.073 0.000 1.217 137 Y HN 0.274 nan 8.280 nan 0.000 0.462 138 L N 4.789 126.168 121.223 0.260 0.000 2.344 138 L HA 0.378 4.718 4.340 -0.000 0.000 0.272 138 L C -1.218 175.735 176.870 0.139 0.000 1.035 138 L CA -1.977 52.958 54.840 0.159 0.000 0.807 138 L CB 1.697 43.825 42.059 0.115 0.000 1.237 138 L HN 0.495 nan 8.230 nan 0.000 0.442 139 P HA -0.239 nan 4.420 nan 0.000 0.220 139 P C 0.148 177.486 177.300 0.063 0.000 1.144 139 P CA 1.787 64.925 63.100 0.062 0.000 0.808 139 P CB 0.115 31.841 31.700 0.043 0.000 0.763 140 D N -2.438 118.010 120.400 0.079 0.000 2.463 140 D HA 0.187 4.827 4.640 -0.000 0.000 0.237 140 D C 1.717 178.077 176.300 0.100 0.000 1.013 140 D CA 1.075 55.118 54.000 0.072 0.000 0.910 140 D CB -0.353 40.480 40.800 0.056 0.000 1.080 140 D HN 0.239 nan 8.370 nan 0.000 0.498 141 G N -0.121 108.771 108.800 0.152 0.000 3.685 141 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.215 141 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.215 141 G C 0.281 175.356 174.900 0.292 0.000 0.987 141 G CA 0.102 45.336 45.100 0.223 0.000 0.884 141 G HN 0.619 nan 8.290 nan 0.000 0.406 142 S N 0.720 116.520 115.700 0.166 0.000 2.560 142 S HA 0.547 5.017 4.470 -0.000 0.000 0.276 142 S C -0.109 174.577 174.600 0.143 0.000 1.350 142 S CA 0.668 58.913 58.200 0.075 0.000 1.024 142 S CB 0.542 63.738 63.200 -0.006 0.000 0.864 142 S HN 1.634 nan 8.310 nan 0.000 0.536 143 F N -2.054 117.854 119.950 -0.069 0.000 2.645 143 F HA 0.790 5.317 4.527 -0.000 0.000 0.310 143 F C -0.948 174.800 175.800 -0.087 0.000 1.102 143 F CA -1.226 56.673 58.000 -0.168 0.000 0.952 143 F CB 1.276 39.963 39.000 -0.521 0.000 1.326 143 F HN 0.565 nan 8.300 nan 0.000 0.456 144 E N 1.108 121.425 120.200 0.194 0.000 2.199 144 E HA 0.323 4.673 4.350 -0.000 0.000 0.269 144 E C -1.675 175.135 176.600 0.350 0.000 0.899 144 E CA -0.998 55.513 56.400 0.184 0.000 0.772 144 E CB 1.889 31.786 29.700 0.327 0.000 1.155 144 E HN 0.474 nan 8.360 nan 0.000 0.408 145 D N 1.967 122.475 120.400 0.180 0.000 2.193 145 D HA 0.325 4.965 4.640 -0.000 0.000 0.244 145 D C -1.211 175.096 176.300 0.010 0.000 1.064 145 D CA -0.165 53.951 54.000 0.194 0.000 0.845 145 D CB 0.643 41.531 40.800 0.147 0.000 1.148 145 D HN 0.215 nan 8.370 nan 0.000 0.464 146 W N 0.942 122.264 121.300 0.036 0.000 2.819 146 W HA 0.371 5.031 4.660 -0.000 0.000 0.337 146 W C 0.050 176.582 176.519 0.021 0.000 1.077 146 W CA -0.842 56.517 57.345 0.023 0.000 1.226 146 W CB 1.298 30.773 29.460 0.026 0.000 1.419 146 W HN 0.191 nan 8.180 nan 0.000 0.502 147 S N 0.544 116.380 115.700 0.225 0.000 2.565 147 S HA 0.364 4.834 4.470 -0.000 0.000 0.290 147 S C 0.798 175.494 174.600 0.161 0.000 1.150 147 S CA -0.354 57.930 58.200 0.142 0.000 1.058 147 S CB 1.344 64.583 63.200 0.065 0.000 1.032 147 S HN 0.840 nan 8.310 nan 0.000 0.510 148 V N 0.368 120.353 119.914 0.119 0.000 2.380 148 V HA -0.220 3.900 4.120 -0.000 0.000 0.251 148 V C 1.978 178.128 176.094 0.093 0.000 1.063 148 V CA 2.071 64.433 62.300 0.103 0.000 1.055 148 V CB -1.566 30.307 31.823 0.083 0.000 0.657 148 V HN 0.927 nan 8.190 nan 0.000 0.455 149 E N 0.733 120.979 120.200 0.078 0.000 2.000 149 E HA -0.241 4.109 4.350 -0.000 0.000 0.199 149 E C 2.230 178.876 176.600 0.077 0.000 1.011 149 E CA 1.884 58.319 56.400 0.059 0.000 0.836 149 E CB -0.408 29.312 29.700 0.035 0.000 0.778 149 E HN 0.762 nan 8.360 nan 0.000 0.462 150 E N 0.895 121.153 120.200 0.097 0.000 2.113 150 E HA -0.229 4.121 4.350 -0.000 0.000 0.210 150 E C 0.668 177.393 176.600 0.209 0.000 1.040 150 E CA 0.817 57.301 56.400 0.141 0.000 0.847 150 E CB -0.633 29.169 29.700 0.169 0.000 0.755 150 E HN 0.161 nan 8.360 nan 0.000 0.459 151 L N 1.498 122.876 121.223 0.258 0.000 2.506 151 L HA 0.003 4.343 4.340 -0.000 0.000 0.281 151 L C 0.693 177.585 176.870 0.037 0.000 1.228 151 L CA 0.219 55.141 54.840 0.137 0.000 0.850 151 L CB -0.006 42.105 42.059 0.086 0.000 1.110 151 L HN 0.062 nan 8.230 nan 0.000 0.496 152 I N 1.287 121.826 120.570 -0.051 0.000 3.062 152 I HA 0.396 4.566 4.170 -0.000 0.000 0.318 152 I C -0.143 176.013 176.117 0.065 0.000 1.026 152 I CA -0.917 60.348 61.300 -0.057 0.000 1.096 152 I CB 1.546 39.368 38.000 -0.297 0.000 1.348 152 I HN 0.313 nan 8.210 nan 0.000 0.543 153 V N -0.928 119.045 119.914 0.097 0.000 2.564 153 V HA 0.319 4.439 4.120 -0.000 0.000 0.259 153 V C -0.723 175.437 176.094 0.110 0.000 0.936 153 V CA -0.372 61.989 62.300 0.103 0.000 0.867 153 V CB 0.575 32.434 31.823 0.060 0.000 1.076 153 V HN 0.742 nan 8.190 nan 0.000 0.476 154 D N 1.992 122.489 120.400 0.161 0.000 2.463 154 D HA 0.354 4.994 4.640 -0.000 0.000 0.224 154 D C 0.491 176.808 176.300 0.029 0.000 1.174 154 D CA 0.053 54.113 54.000 0.100 0.000 0.829 154 D CB 0.344 41.223 40.800 0.132 0.000 0.993 154 D HN 0.592 nan 8.370 nan 0.000 0.497 155 L N 0.000 121.242 121.223 0.032 0.000 2.949 155 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 155 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 155 L CB 0.000 42.059 42.059 0.000 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502