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 3ijj_1_C DATA FIRST_RESID 1 DATA SEQUENCE PMFIVNTNVP RASVPDGFLS ELTQQLAQAT GKPPQYIAVH VVPDQLMAFG DATA SEQUENCE GSSEPCALCS LHSIGKIGGA QNRSYSKLLC GLLAERLRIS PDRVYINYYD DATA SEQUENCE MNAANVGWNN STFA 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.354 177.300 0.089 0.000 1.155 1 P CA 0.000 63.136 63.100 0.061 0.000 0.800 1 P CB 0.000 31.711 31.700 0.018 0.000 0.726 2 M N 1.736 121.423 119.600 0.145 0.000 2.263 2 M HA 0.664 5.145 4.480 0.000 0.000 0.295 2 M C -2.039 174.418 176.300 0.263 0.000 1.028 2 M CA -0.653 54.743 55.300 0.160 0.000 0.921 2 M CB 1.714 34.368 32.600 0.090 0.000 1.601 2 M HN 0.407 nan 8.290 nan 0.000 0.440 3 F N 6.771 126.759 119.950 0.063 0.000 2.493 3 F HA 0.682 5.210 4.527 0.000 0.000 0.329 3 F C -1.548 174.290 175.800 0.064 0.000 1.126 3 F CA -0.891 57.138 58.000 0.049 0.000 0.937 3 F CB 1.076 40.069 39.000 -0.012 0.000 1.146 3 F HN 0.380 nan 8.300 nan 0.000 0.442 4 I N 7.165 127.338 120.570 -0.661 0.000 2.465 4 I HA 0.442 4.612 4.170 0.000 0.000 0.291 4 I C -1.023 174.595 176.117 -0.832 0.000 1.014 4 I CA -0.980 59.988 61.300 -0.554 0.000 1.093 4 I CB 1.469 39.316 38.000 -0.253 0.000 1.267 4 I HN 0.244 nan 8.210 nan 0.000 0.431 5 V N 6.155 125.722 119.914 -0.579 0.000 2.444 5 V HA 0.406 4.526 4.120 0.000 0.000 0.294 5 V C -0.057 175.918 176.094 -0.199 0.000 1.022 5 V CA -0.709 61.394 62.300 -0.329 0.000 0.850 5 V CB 1.821 33.599 31.823 -0.075 0.000 0.992 5 V HN 0.673 nan 8.190 nan 0.000 0.426 6 N N 2.579 121.197 118.700 -0.136 0.000 2.400 6 N HA 0.596 5.337 4.740 0.000 0.000 0.288 6 N C -0.605 174.887 175.510 -0.030 0.000 1.024 6 N CA -0.192 52.804 53.050 -0.089 0.000 0.894 6 N CB 2.454 40.897 38.487 -0.074 0.000 1.173 6 N HN 0.668 nan 8.380 nan 0.000 0.487 7 T N 0.021 114.563 114.554 -0.020 0.000 2.894 7 T HA 0.162 4.512 4.350 0.000 0.000 0.309 7 T C 0.389 175.085 174.700 -0.008 0.000 1.208 7 T CA -0.703 61.394 62.100 -0.006 0.000 1.016 7 T CB 0.787 69.651 68.868 -0.006 0.000 1.192 7 T HN 0.578 nan 8.240 nan 0.000 0.491 8 N N 2.102 120.799 118.700 -0.005 0.000 2.467 8 N HA 0.026 4.766 4.740 0.000 0.000 0.184 8 N C 0.536 176.036 175.510 -0.016 0.000 1.106 8 N CA 0.125 53.171 53.050 -0.006 0.000 0.892 8 N CB -0.467 38.020 38.487 0.000 0.000 0.969 8 N HN 0.335 nan 8.380 nan 0.000 0.454 9 V N 3.295 123.194 119.914 -0.026 0.000 2.673 9 V HA 0.092 4.212 4.120 0.000 0.000 0.303 9 V C -1.778 174.297 176.094 -0.032 0.000 1.046 9 V CA -0.936 61.342 62.300 -0.038 0.000 1.126 9 V CB 0.501 32.287 31.823 -0.060 0.000 0.934 9 V HN 0.236 nan 8.190 nan 0.000 0.487 10 P HA 0.161 nan 4.420 nan 0.000 0.274 10 P C 0.391 177.677 177.300 -0.023 0.000 1.237 10 P CA -0.517 62.570 63.100 -0.021 0.000 0.793 10 P CB 0.846 32.535 31.700 -0.018 0.000 0.977 11 R N 3.167 123.661 120.500 -0.011 0.000 2.103 11 R HA -0.185 4.155 4.340 0.000 0.000 0.242 11 R C 2.047 178.340 176.300 -0.012 0.000 1.142 11 R CA 2.451 58.549 56.100 -0.004 0.000 0.960 11 R CB -1.750 28.556 30.300 0.009 0.000 0.858 11 R HN 0.533 nan 8.270 nan 0.000 0.439 12 A N -0.908 121.904 122.820 -0.013 0.000 2.070 12 A HA -0.040 4.280 4.320 0.000 0.000 0.220 12 A C 1.931 179.497 177.584 -0.029 0.000 1.159 12 A CA 1.663 53.691 52.037 -0.015 0.000 0.656 12 A CB -0.315 18.678 19.000 -0.012 0.000 0.800 12 A HN 0.400 nan 8.150 nan 0.000 0.453 13 S N -0.716 114.957 115.700 -0.044 0.000 2.575 13 S HA 0.169 4.639 4.470 0.000 0.000 0.215 13 S C 0.329 174.861 174.600 -0.113 0.000 0.966 13 S CA -0.141 58.018 58.200 -0.068 0.000 0.911 13 S CB 0.098 63.259 63.200 -0.066 0.000 0.780 13 S HN 0.216 nan 8.310 nan 0.000 0.514 14 V N 5.463 125.313 119.914 -0.107 0.000 2.389 14 V HA 0.237 4.358 4.120 0.000 0.000 0.264 14 V C -1.959 174.074 176.094 -0.101 0.000 1.049 14 V CA -1.927 60.271 62.300 -0.170 0.000 0.932 14 V CB 0.279 32.047 31.823 -0.091 0.000 1.011 14 V HN 0.203 nan 8.190 nan 0.000 0.475 15 P HA 0.193 nan 4.420 nan 0.000 0.274 15 P C -0.513 176.817 177.300 0.050 0.000 1.231 15 P CA -0.553 62.528 63.100 -0.031 0.000 0.790 15 P CB 0.690 32.369 31.700 -0.034 0.000 0.951 16 D N 0.553 120.984 120.400 0.051 0.000 2.525 16 D HA 0.222 4.863 4.640 0.000 0.000 0.235 16 D C 1.638 178.001 176.300 0.105 0.000 1.137 16 D CA 1.939 55.983 54.000 0.073 0.000 0.868 16 D CB -0.250 40.580 40.800 0.049 0.000 1.180 16 D HN 0.722 nan 8.370 nan 0.000 0.465 17 G N 1.529 110.400 108.800 0.119 0.000 2.175 17 G HA2 -0.365 3.596 3.960 0.000 0.000 0.244 17 G HA3 -0.365 3.596 3.960 0.000 0.000 0.244 17 G C 0.864 175.866 174.900 0.171 0.000 0.982 17 G CA 0.224 45.394 45.100 0.117 0.000 0.641 17 G HN 0.459 nan 8.290 nan 0.000 0.527 18 F N 1.169 121.142 119.950 0.038 0.000 2.102 18 F HA 0.162 4.689 4.527 0.001 0.000 0.298 18 F C 2.552 178.389 175.800 0.061 0.000 1.105 18 F CA 2.049 60.078 58.000 0.047 0.000 1.239 18 F CB -0.384 38.647 39.000 0.051 0.000 0.991 18 F HN 0.210 nan 8.300 nan 0.000 0.474 19 L N -1.048 120.191 121.223 0.026 0.000 2.083 19 L HA -0.240 4.100 4.340 0.000 0.000 0.209 19 L C 2.727 179.558 176.870 -0.065 0.000 1.083 19 L CA 1.611 56.415 54.840 -0.060 0.000 0.752 19 L CB -1.055 41.027 42.059 0.038 0.000 0.899 19 L HN 0.199 nan 8.230 nan 0.000 0.433 20 S N -0.384 115.308 115.700 -0.014 0.000 2.368 20 S HA -0.245 4.225 4.470 0.000 0.000 0.224 20 S C 1.943 176.521 174.600 -0.037 0.000 1.029 20 S CA 1.625 59.818 58.200 -0.011 0.000 0.988 20 S CB -0.082 63.128 63.200 0.016 0.000 0.838 20 S HN 0.452 nan 8.310 nan 0.000 0.462 21 E N 0.325 120.498 120.200 -0.045 0.000 2.051 21 E HA -0.129 4.221 4.350 0.000 0.000 0.192 21 E C 2.121 178.644 176.600 -0.128 0.000 0.991 21 E CA 1.278 57.645 56.400 -0.055 0.000 0.799 21 E CB -0.239 29.462 29.700 0.002 0.000 0.748 21 E HN 0.541 nan 8.360 nan 0.000 0.449 22 L N 0.389 121.464 121.223 -0.247 0.000 2.042 22 L HA -0.204 4.136 4.340 0.000 0.000 0.210 22 L C 2.687 179.466 176.870 -0.151 0.000 1.076 22 L CA 1.688 56.370 54.840 -0.262 0.000 0.749 22 L CB -0.627 41.233 42.059 -0.331 0.000 0.893 22 L HN 0.235 nan 8.230 nan 0.000 0.432 23 T N -0.956 113.540 114.554 -0.096 0.000 2.684 23 T HA -0.256 4.094 4.350 0.000 0.000 0.267 23 T C 1.896 176.565 174.700 -0.052 0.000 1.036 23 T CA 1.472 63.542 62.100 -0.050 0.000 1.148 23 T CB -0.206 68.650 68.868 -0.020 0.000 0.863 23 T HN 0.389 nan 8.240 nan 0.000 0.436 24 Q N 0.297 120.068 119.800 -0.049 0.000 2.079 24 Q HA -0.086 4.254 4.340 0.000 0.000 0.200 24 Q C 2.738 178.710 176.000 -0.047 0.000 0.974 24 Q CA 0.975 56.756 55.803 -0.037 0.000 0.840 24 Q CB -0.086 28.637 28.738 -0.025 0.000 0.898 24 Q HN 0.456 nan 8.270 nan 0.000 0.430 25 Q N 0.319 120.080 119.800 -0.064 0.000 2.119 25 Q HA -0.075 4.266 4.340 0.000 0.000 0.201 25 Q C 2.196 178.150 176.000 -0.077 0.000 0.972 25 Q CA 0.970 56.734 55.803 -0.064 0.000 0.847 25 Q CB -0.048 28.644 28.738 -0.076 0.000 0.903 25 Q HN 0.422 nan 8.270 nan 0.000 0.433 26 L N 0.126 121.279 121.223 -0.116 0.000 2.109 26 L HA -0.112 4.228 4.340 0.000 0.000 0.207 26 L C 2.472 179.292 176.870 -0.084 0.000 1.086 26 L CA 0.863 55.622 54.840 -0.135 0.000 0.760 26 L CB -0.579 41.374 42.059 -0.177 0.000 0.910 26 L HN 0.105 nan 8.230 nan 0.000 0.437 27 A N -0.272 122.510 122.820 -0.063 0.000 1.883 27 A HA -0.265 4.055 4.320 0.000 0.000 0.217 27 A C 2.231 179.789 177.584 -0.044 0.000 1.186 27 A CA 1.712 53.716 52.037 -0.054 0.000 0.624 27 A CB -0.448 18.525 19.000 -0.045 0.000 0.822 27 A HN 0.494 nan 8.150 nan 0.000 0.444 28 Q N -0.890 118.891 119.800 -0.032 0.000 2.083 28 Q HA -0.018 4.322 4.340 0.000 0.000 0.198 28 Q C 2.447 178.451 176.000 0.006 0.000 0.969 28 Q CA 1.173 56.965 55.803 -0.018 0.000 0.838 28 Q CB -0.332 28.396 28.738 -0.017 0.000 0.900 28 Q HN 0.676 nan 8.270 nan 0.000 0.436 29 A N 1.236 124.075 122.820 0.032 0.000 1.898 29 A HA -0.161 4.159 4.320 0.000 0.000 0.216 29 A C 2.330 180.045 177.584 0.218 0.000 1.181 29 A CA 1.909 54.021 52.037 0.126 0.000 0.620 29 A CB -0.858 18.259 19.000 0.195 0.000 0.819 29 A HN 0.504 nan 8.150 nan 0.000 0.442 30 T N -4.478 110.155 114.554 0.132 0.000 3.043 30 T HA 0.348 4.698 4.350 0.000 0.000 0.263 30 T C 1.596 176.318 174.700 0.037 0.000 1.094 30 T CA 1.249 63.423 62.100 0.123 0.000 1.127 30 T CB -0.126 68.728 68.868 -0.024 0.000 0.905 30 T HN 1.719 nan 8.240 nan 0.000 0.490 31 G N 1.438 110.233 108.800 -0.009 0.000 2.179 31 G HA2 -0.234 3.726 3.960 0.000 0.000 0.260 31 G HA3 -0.234 3.726 3.960 0.000 0.000 0.260 31 G C 0.143 174.978 174.900 -0.109 0.000 0.977 31 G CA 0.182 45.251 45.100 -0.051 0.000 0.641 31 G HN 0.616 nan 8.290 nan 0.000 0.533 32 K N 0.935 121.256 120.400 -0.132 0.000 2.202 32 K HA 0.399 4.719 4.320 0.000 0.000 0.264 32 K C -2.384 174.060 176.600 -0.259 0.000 1.010 32 K CA -1.696 54.443 56.287 -0.247 0.000 0.940 32 K CB 0.575 32.942 32.500 -0.221 0.000 0.983 32 K HN 0.053 nan 8.250 nan 0.000 0.475 33 P HA 0.055 nan 4.420 nan 0.000 0.268 33 P C -2.028 175.214 177.300 -0.097 0.000 1.204 33 P CA -1.043 61.897 63.100 -0.267 0.000 0.768 33 P CB 0.107 31.582 31.700 -0.375 0.000 0.842 34 P HA -0.219 nan 4.420 nan 0.000 0.219 34 P C 1.599 178.934 177.300 0.059 0.000 1.146 34 P CA 1.231 64.335 63.100 0.006 0.000 0.808 34 P CB -0.279 31.422 31.700 0.002 0.000 0.779 35 Q N -2.073 117.788 119.800 0.101 0.000 2.291 35 Q HA -0.184 4.156 4.340 0.000 0.000 0.206 35 Q C 1.803 177.895 176.000 0.153 0.000 0.976 35 Q CA 1.294 57.177 55.803 0.133 0.000 0.875 35 Q CB -2.156 26.671 28.738 0.148 0.000 0.927 35 Q HN 0.473 nan 8.270 nan 0.000 0.450 36 Y N 0.190 120.429 120.300 -0.101 0.000 2.519 36 Y HA 0.300 4.850 4.550 0.000 0.000 0.287 36 Y C 1.097 176.939 175.900 -0.096 0.000 1.128 36 Y CA -0.619 57.387 58.100 -0.156 0.000 1.282 36 Y CB 0.605 38.937 38.460 -0.213 0.000 1.027 36 Y HN 0.233 nan 8.280 nan 0.000 0.551 37 I N 1.377 122.005 120.570 0.097 0.000 2.396 37 I HA 0.227 4.397 4.170 0.000 0.000 0.289 37 I C 0.262 176.412 176.117 0.055 0.000 1.056 37 I CA -0.193 61.142 61.300 0.057 0.000 1.365 37 I CB 0.349 38.365 38.000 0.027 0.000 1.407 37 I HN -0.074 nan 8.210 nan 0.000 0.509 38 A N 7.333 130.192 122.820 0.066 0.000 2.330 38 A HA 0.792 5.113 4.320 0.000 0.000 0.327 38 A C -0.399 177.247 177.584 0.104 0.000 1.155 38 A CA -0.490 51.590 52.037 0.071 0.000 0.803 38 A CB 1.654 20.691 19.000 0.061 0.000 1.208 38 A HN 0.598 nan 8.150 nan 0.000 0.477 39 V N 0.089 120.065 119.914 0.102 0.000 2.876 39 V HA 0.777 4.898 4.120 0.000 0.000 0.312 39 V C -0.720 175.471 176.094 0.162 0.000 1.085 39 V CA -0.522 61.865 62.300 0.145 0.000 0.945 39 V CB 1.543 33.435 31.823 0.114 0.000 1.017 39 V HN 1.102 nan 8.190 nan 0.000 0.428 40 H N 1.891 120.966 119.070 0.008 0.000 3.017 40 H HA 0.750 5.306 4.556 0.000 0.000 0.340 40 H C -2.180 173.135 175.328 -0.022 0.000 1.014 40 H CA -0.568 55.474 56.048 -0.010 0.000 1.341 40 H CB 2.306 32.050 29.762 -0.031 0.000 1.739 40 H HN 0.723 nan 8.280 nan 0.000 0.506 41 V N 6.001 126.007 119.914 0.153 0.000 2.495 41 V HA 0.281 4.401 4.120 0.000 0.000 0.298 41 V C -0.401 175.704 176.094 0.017 0.000 1.031 41 V CA -0.732 61.604 62.300 0.060 0.000 0.871 41 V CB 1.715 33.675 31.823 0.228 0.000 0.988 41 V HN 0.536 nan 8.190 nan 0.000 0.432 42 V N 7.110 126.973 119.914 -0.085 0.000 2.340 42 V HA 0.387 4.507 4.120 0.000 0.000 0.277 42 V C -2.175 173.904 176.094 -0.025 0.000 1.017 42 V CA -1.315 60.945 62.300 -0.066 0.000 0.820 42 V CB 1.374 33.100 31.823 -0.161 0.000 1.028 42 V HN 0.712 nan 8.190 nan 0.000 0.436 43 P HA 0.379 nan 4.420 nan 0.000 0.284 43 P C -0.215 177.085 177.300 -0.001 0.000 1.292 43 P CA -0.071 63.030 63.100 0.001 0.000 0.800 43 P CB 0.805 32.509 31.700 0.006 0.000 1.188 44 D N -2.925 117.472 120.400 -0.004 0.000 2.945 44 D HA -0.110 4.530 4.640 0.000 0.000 0.225 44 D C -0.115 176.185 176.300 0.000 0.000 1.158 44 D CA 1.008 55.007 54.000 -0.002 0.000 0.805 44 D CB -0.808 39.994 40.800 0.003 0.000 1.098 44 D HN 0.395 nan 8.370 nan 0.000 0.426 45 Q N 0.050 119.849 119.800 -0.001 0.000 2.306 45 Q HA 0.384 4.725 4.340 0.000 0.000 0.241 45 Q C 0.373 176.377 176.000 0.005 0.000 0.948 45 Q CA -0.600 55.204 55.803 0.001 0.000 0.886 45 Q CB 1.227 29.963 28.738 -0.002 0.000 1.227 45 Q HN 0.237 nan 8.270 nan 0.000 0.457 46 L N 4.459 125.687 121.223 0.008 0.000 2.312 46 L HA 0.318 4.658 4.340 0.000 0.000 0.287 46 L C -0.618 176.262 176.870 0.016 0.000 1.091 46 L CA 0.489 55.335 54.840 0.011 0.000 0.846 46 L CB -0.421 41.644 42.059 0.009 0.000 1.219 46 L HN 0.632 nan 8.230 nan 0.000 0.439 47 M N 3.732 123.346 119.600 0.022 0.000 2.622 47 M HA 0.968 5.449 4.480 0.000 0.000 0.276 47 M C -1.363 174.964 176.300 0.046 0.000 1.265 47 M CA -0.725 54.595 55.300 0.035 0.000 0.850 47 M CB 2.021 34.647 32.600 0.043 0.000 1.720 47 M HN 0.364 nan 8.290 nan 0.000 0.465 48 A N 1.181 124.036 122.820 0.059 0.000 2.498 48 A HA 0.918 5.239 4.320 0.000 0.000 0.298 48 A C -2.229 175.429 177.584 0.124 0.000 1.075 48 A CA -0.545 51.539 52.037 0.078 0.000 0.714 48 A CB 1.884 20.913 19.000 0.048 0.000 1.299 48 A HN 0.865 nan 8.150 nan 0.000 0.407 49 F N 1.191 121.123 119.950 -0.029 0.000 2.539 49 F HA 0.547 5.074 4.527 0.000 0.000 0.328 49 F C 0.963 176.740 175.800 -0.037 0.000 1.148 49 F CA 0.302 58.270 58.000 -0.053 0.000 0.940 49 F CB 1.798 40.727 39.000 -0.119 0.000 1.194 49 F HN 1.529 nan 8.300 nan 0.000 0.438 50 G N 3.336 112.133 108.800 -0.006 0.000 2.225 50 G HA2 0.031 3.991 3.960 0.000 0.000 0.267 50 G HA3 0.031 3.991 3.960 0.000 0.000 0.267 50 G C 1.170 176.105 174.900 0.058 0.000 1.024 50 G CA 0.825 45.958 45.100 0.055 0.000 0.784 50 G HN 2.248 nan 8.290 nan 0.000 0.507 51 G N -1.942 106.882 108.800 0.041 0.000 2.199 51 G HA2 0.002 3.962 3.960 0.000 0.000 0.254 51 G HA3 0.002 3.962 3.960 0.000 0.000 0.254 51 G C 0.622 175.549 174.900 0.045 0.000 0.982 51 G CA 1.420 46.541 45.100 0.035 0.000 0.632 51 G HN 2.235 nan 8.290 nan 0.000 0.529 52 S N -0.370 115.371 115.700 0.068 0.000 2.525 52 S HA 0.679 5.150 4.470 0.000 0.000 0.290 52 S C 0.963 175.597 174.600 0.057 0.000 1.152 52 S CA 0.644 58.877 58.200 0.055 0.000 1.072 52 S CB 1.655 64.887 63.200 0.053 0.000 1.027 52 S HN 0.476 nan 8.310 nan 0.000 0.500 53 S N 2.594 118.314 115.700 0.033 0.000 2.583 53 S HA 0.297 4.767 4.470 0.000 0.000 0.239 53 S C 0.702 175.307 174.600 0.008 0.000 0.966 53 S CA 0.050 58.265 58.200 0.025 0.000 0.973 53 S CB -0.393 62.819 63.200 0.019 0.000 0.794 53 S HN 0.949 nan 8.310 nan 0.000 0.463 54 E N 2.586 122.786 120.200 0.000 0.000 2.438 54 E HA 0.158 4.508 4.350 0.000 0.000 0.261 54 E C -2.759 173.819 176.600 -0.036 0.000 1.103 54 E CA -1.506 54.881 56.400 -0.022 0.000 0.959 54 E CB -1.188 28.492 29.700 -0.033 0.000 0.958 54 E HN 0.117 nan 8.360 nan 0.000 0.447 55 P HA 0.114 nan 4.420 nan 0.000 0.261 55 P C -0.262 176.982 177.300 -0.093 0.000 1.173 55 P CA 0.456 63.521 63.100 -0.059 0.000 0.760 55 P CB -0.061 31.602 31.700 -0.063 0.000 0.783 56 C N 1.389 120.645 119.300 -0.073 0.000 3.318 56 C HA 0.951 5.412 4.460 0.000 0.000 0.322 56 C C -1.122 173.846 174.990 -0.038 0.000 1.398 56 C CA -1.026 57.928 59.018 -0.107 0.000 1.339 56 C CB 1.247 28.949 27.740 -0.063 0.000 1.668 56 C HN 0.652 nan 8.230 nan 0.000 0.462 57 A N 0.867 123.675 122.820 -0.020 0.000 2.520 57 A HA 0.832 5.152 4.320 0.000 0.000 0.298 57 A C -1.534 176.105 177.584 0.092 0.000 1.051 57 A CA -0.477 51.580 52.037 0.033 0.000 0.690 57 A CB 1.017 20.041 19.000 0.039 0.000 1.281 57 A HN 1.101 nan 8.150 nan 0.000 0.402 58 L N 1.446 122.719 121.223 0.084 0.000 2.325 58 L HA 0.614 4.955 4.340 0.000 0.000 0.281 58 L C -0.779 176.104 176.870 0.021 0.000 1.004 58 L CA -0.508 54.398 54.840 0.110 0.000 0.823 58 L CB 1.527 43.654 42.059 0.114 0.000 1.236 58 L HN 0.779 nan 8.230 nan 0.000 0.415 59 C N 0.828 120.140 119.300 0.019 0.000 2.971 59 C HA 0.838 5.298 4.460 0.000 0.000 0.310 59 C C -0.021 174.919 174.990 -0.083 0.000 1.285 59 C CA -0.689 58.264 59.018 -0.110 0.000 1.593 59 C CB 2.248 29.961 27.740 -0.045 0.000 2.076 59 C HN 0.810 nan 8.230 nan 0.000 0.472 60 S N 0.536 116.151 115.700 -0.142 0.000 2.540 60 S HA 0.761 5.231 4.470 0.000 0.000 0.275 60 S C -1.528 173.132 174.600 0.099 0.000 1.123 60 S CA -0.417 57.785 58.200 0.004 0.000 0.907 60 S CB 1.688 64.998 63.200 0.184 0.000 1.081 60 S HN 0.630 nan 8.310 nan 0.000 0.476 61 L N 3.239 124.514 121.223 0.087 0.000 2.372 61 L HA 0.607 4.947 4.340 0.000 0.000 0.274 61 L C -1.594 175.391 176.870 0.191 0.000 0.988 61 L CA -0.136 54.844 54.840 0.233 0.000 0.833 61 L CB 0.871 43.045 42.059 0.192 0.000 1.236 61 L HN 0.732 nan 8.230 nan 0.000 0.410 62 H N 2.482 121.685 119.070 0.222 0.000 2.457 62 H HA 0.824 5.380 4.556 0.000 0.000 0.335 62 H C -0.653 174.755 175.328 0.133 0.000 1.115 62 H CA -0.271 55.905 56.048 0.213 0.000 1.219 62 H CB 1.874 31.713 29.762 0.128 0.000 1.471 62 H HN 0.591 nan 8.280 nan 0.000 0.491 63 S N 2.028 117.866 115.700 0.229 0.000 2.537 63 S HA 0.426 4.896 4.470 0.000 0.000 0.270 63 S C -1.041 173.626 174.600 0.110 0.000 1.142 63 S CA -0.796 57.481 58.200 0.127 0.000 0.870 63 S CB 0.739 63.988 63.200 0.082 0.000 1.112 63 S HN 0.550 nan 8.310 nan 0.000 0.466 64 I N 4.368 124.968 120.570 0.050 0.000 2.294 64 I HA 0.475 4.646 4.170 0.000 0.000 0.295 64 I C 1.143 177.276 176.117 0.025 0.000 1.098 64 I CA 0.606 61.928 61.300 0.037 0.000 1.277 64 I CB -0.223 37.767 38.000 -0.016 0.000 1.434 64 I HN 1.016 nan 8.210 nan 0.000 0.498 65 G N 5.687 114.516 108.800 0.049 0.000 2.750 65 G HA2 -0.254 3.706 3.960 0.000 0.000 0.228 65 G HA3 -0.254 3.706 3.960 0.000 0.000 0.228 65 G C 0.299 175.234 174.900 0.057 0.000 1.367 65 G CA -0.563 44.562 45.100 0.041 0.000 0.871 65 G HN 0.627 nan 8.290 nan 0.000 0.560 66 K N -2.019 118.411 120.400 0.051 0.000 3.069 66 K HA -0.173 4.147 4.320 0.000 0.000 0.267 66 K C 0.341 177.040 176.600 0.165 0.000 1.082 66 K CA 1.716 58.059 56.287 0.093 0.000 0.782 66 K CB -1.504 31.065 32.500 0.114 0.000 1.230 66 K HN 0.841 nan 8.250 nan 0.000 0.488 67 I N 0.090 120.717 120.570 0.096 0.000 2.498 67 I HA 0.673 4.843 4.170 0.000 0.000 0.290 67 I C 0.869 176.979 176.117 -0.012 0.000 1.032 67 I CA -0.172 61.178 61.300 0.083 0.000 1.073 67 I CB 1.918 39.981 38.000 0.105 0.000 1.251 67 I HN 0.264 nan 8.210 nan 0.000 0.426 68 G N 2.908 111.655 108.800 -0.088 0.000 2.349 68 G HA2 0.403 4.363 3.960 0.000 0.000 0.294 68 G HA3 0.403 4.363 3.960 0.000 0.000 0.294 68 G C 0.389 175.196 174.900 -0.156 0.000 1.380 68 G CA -0.086 44.954 45.100 -0.100 0.000 0.811 68 G HN 0.708 nan 8.290 nan 0.000 0.519 69 G N 0.105 108.834 108.800 -0.120 0.000 2.514 69 G HA2 0.125 4.085 3.960 0.000 0.000 0.217 69 G HA3 0.125 4.085 3.960 0.000 0.000 0.217 69 G C 2.040 176.844 174.900 -0.159 0.000 1.198 69 G CA 2.761 47.788 45.100 -0.122 0.000 0.780 69 G HN 1.658 nan 8.290 nan 0.000 0.565 70 A N -0.067 122.660 122.820 -0.155 0.000 1.897 70 A HA -0.005 4.316 4.320 0.000 0.000 0.215 70 A C 2.363 179.784 177.584 -0.271 0.000 1.181 70 A CA 1.883 53.817 52.037 -0.172 0.000 0.620 70 A CB -0.409 18.509 19.000 -0.136 0.000 0.821 70 A HN 0.476 nan 8.150 nan 0.000 0.443 71 Q N -0.246 119.352 119.800 -0.337 0.000 2.084 71 Q HA -0.174 4.167 4.340 0.000 0.000 0.202 71 Q C 1.744 177.225 176.000 -0.866 0.000 0.978 71 Q CA 1.534 56.977 55.803 -0.600 0.000 0.844 71 Q CB -0.218 28.219 28.738 -0.502 0.000 0.898 71 Q HN 0.626 nan 8.270 nan 0.000 0.426 72 N N 0.452 118.795 118.700 -0.596 0.000 2.188 72 N HA -0.091 4.650 4.740 0.000 0.000 0.184 72 N C 1.510 176.779 175.510 -0.402 0.000 1.018 72 N CA 0.937 53.570 53.050 -0.695 0.000 0.858 72 N CB -0.147 37.860 38.487 -0.800 0.000 0.989 72 N HN 0.184 nan 8.380 nan 0.000 0.426 73 R N 0.354 120.693 120.500 -0.267 0.000 2.081 73 R HA 0.042 4.382 4.340 0.000 0.000 0.235 73 R C 2.136 178.365 176.300 -0.119 0.000 1.131 73 R CA 1.282 57.303 56.100 -0.132 0.000 0.960 73 R CB -0.220 30.016 30.300 -0.106 0.000 0.856 73 R HN 0.147 nan 8.270 nan 0.000 0.436 74 S N -0.000 115.567 115.700 -0.221 0.000 2.368 74 S HA -0.124 4.346 4.470 0.000 0.000 0.224 74 S C 1.651 176.205 174.600 -0.077 0.000 1.029 74 S CA 1.133 59.223 58.200 -0.183 0.000 0.988 74 S CB -0.281 62.755 63.200 -0.274 0.000 0.838 74 S HN 0.285 nan 8.310 nan 0.000 0.462 75 Y N 2.189 122.449 120.300 -0.065 0.000 2.224 75 Y HA -0.063 4.487 4.550 0.000 0.000 0.289 75 Y C 2.879 178.825 175.900 0.077 0.000 1.146 75 Y CA 0.377 58.476 58.100 -0.002 0.000 1.182 75 Y CB -1.197 37.292 38.460 0.049 0.000 0.983 75 Y HN 0.169 nan 8.280 nan 0.000 0.524 76 S N -0.293 115.565 115.700 0.264 0.000 2.368 76 S HA -0.184 4.287 4.470 0.000 0.000 0.224 76 S C 2.060 176.743 174.600 0.138 0.000 1.029 76 S CA 1.315 59.663 58.200 0.247 0.000 0.988 76 S CB -0.200 63.141 63.200 0.235 0.000 0.838 76 S HN 0.417 nan 8.310 nan 0.000 0.462 77 K N 0.866 121.316 120.400 0.083 0.000 2.026 77 K HA -0.101 4.219 4.320 0.000 0.000 0.208 77 K C 2.180 178.811 176.600 0.051 0.000 1.048 77 K CA 1.161 57.479 56.287 0.051 0.000 0.929 77 K CB -0.301 32.211 32.500 0.020 0.000 0.713 77 K HN 0.229 nan 8.250 nan 0.000 0.439 78 L N 1.465 122.721 121.223 0.055 0.000 1.989 78 L HA -0.172 4.168 4.340 0.000 0.000 0.211 78 L C 1.998 178.886 176.870 0.029 0.000 1.071 78 L CA 1.661 56.524 54.840 0.039 0.000 0.749 78 L CB -0.372 41.714 42.059 0.046 0.000 0.890 78 L HN 0.226 nan 8.230 nan 0.000 0.431 79 L N -1.698 119.545 121.223 0.034 0.000 2.072 79 L HA -0.205 4.135 4.340 0.000 0.000 0.205 79 L C 2.590 179.514 176.870 0.090 0.000 1.079 79 L CA 1.122 55.968 54.840 0.010 0.000 0.752 79 L CB -0.712 41.321 42.059 -0.042 0.000 0.906 79 L HN 0.371 nan 8.230 nan 0.000 0.436 80 C N 0.163 119.522 119.300 0.098 0.000 2.425 80 C HA -0.105 4.355 4.460 0.000 0.000 0.277 80 C C 2.911 177.940 174.990 0.064 0.000 1.280 80 C CA 0.837 59.905 59.018 0.084 0.000 1.744 80 C CB -1.585 26.197 27.740 0.070 0.000 1.989 80 C HN 0.710 nan 8.230 nan 0.000 0.491 81 G N 0.433 109.266 108.800 0.056 0.000 2.446 81 G HA2 -0.190 3.770 3.960 0.000 0.000 0.217 81 G HA3 -0.190 3.770 3.960 0.000 0.000 0.217 81 G C 1.558 176.497 174.900 0.065 0.000 1.168 81 G CA 0.698 45.826 45.100 0.047 0.000 0.771 81 G HN 0.527 nan 8.290 nan 0.000 0.551 82 L N -0.174 121.104 121.223 0.090 0.000 2.056 82 L HA 0.028 4.368 4.340 0.000 0.000 0.207 82 L C 2.895 179.886 176.870 0.202 0.000 1.078 82 L CA 0.511 55.444 54.840 0.155 0.000 0.749 82 L CB -0.322 41.834 42.059 0.161 0.000 0.901 82 L HN 0.184 nan 8.230 nan 0.000 0.433 83 L N -0.712 120.620 121.223 0.182 0.000 2.093 83 L HA -0.161 4.179 4.340 0.000 0.000 0.208 83 L C 2.830 179.723 176.870 0.039 0.000 1.085 83 L CA 0.993 55.916 54.840 0.139 0.000 0.755 83 L CB -0.697 41.448 42.059 0.143 0.000 0.904 83 L HN 0.229 nan 8.230 nan 0.000 0.435 84 A N -0.131 122.709 122.820 0.033 0.000 1.873 84 A HA -0.221 4.099 4.320 0.000 0.000 0.215 84 A C 2.300 179.882 177.584 -0.003 0.000 1.186 84 A CA 1.880 53.918 52.037 0.001 0.000 0.616 84 A CB -0.658 18.343 19.000 0.002 0.000 0.823 84 A HN 0.302 nan 8.150 nan 0.000 0.442 85 E N -0.380 119.831 120.200 0.019 0.000 2.047 85 E HA -0.151 4.200 4.350 0.000 0.000 0.191 85 E C 2.310 178.906 176.600 -0.006 0.000 0.987 85 E CA 1.517 57.926 56.400 0.015 0.000 0.799 85 E CB -0.340 29.382 29.700 0.038 0.000 0.752 85 E HN 0.593 nan 8.360 nan 0.000 0.449 86 R N -0.638 119.854 120.500 -0.014 0.000 2.128 86 R HA 0.299 4.639 4.340 0.000 0.000 0.211 86 R C 2.410 178.583 176.300 -0.211 0.000 1.067 86 R CA 0.776 56.813 56.100 -0.104 0.000 1.010 86 R CB -0.315 29.915 30.300 -0.118 0.000 0.922 86 R HN 0.378 nan 8.270 nan 0.000 0.457 87 L N 0.780 121.885 121.223 -0.197 0.000 2.693 87 L HA 0.242 4.583 4.340 0.000 0.000 0.235 87 L C -0.110 176.695 176.870 -0.108 0.000 1.127 87 L CA -0.235 54.489 54.840 -0.193 0.000 0.914 87 L CB 0.254 42.187 42.059 -0.210 0.000 1.193 87 L HN -0.033 nan 8.230 nan 0.000 0.502 88 R N 0.343 120.797 120.500 -0.077 0.000 3.651 88 R HA -0.139 4.201 4.340 0.000 0.000 0.292 88 R C -0.430 175.833 176.300 -0.060 0.000 1.161 88 R CA 0.676 56.742 56.100 -0.058 0.000 0.787 88 R CB -3.036 27.231 30.300 -0.055 0.000 1.249 88 R HN 0.340 nan 8.270 nan 0.000 0.476 89 I N 0.518 121.052 120.570 -0.060 0.000 2.331 89 I HA 0.127 4.297 4.170 0.000 0.000 0.292 89 I C 1.185 177.255 176.117 -0.078 0.000 0.998 89 I CA -0.410 60.846 61.300 -0.074 0.000 1.267 89 I CB 1.665 39.624 38.000 -0.068 0.000 1.386 89 I HN 0.048 nan 8.210 nan 0.000 0.476 90 S N 7.172 122.808 115.700 -0.107 0.000 2.549 90 S HA 0.150 4.620 4.470 0.000 0.000 0.286 90 S C -1.464 173.057 174.600 -0.131 0.000 1.314 90 S CA -0.995 57.140 58.200 -0.109 0.000 1.062 90 S CB 0.834 63.959 63.200 -0.125 0.000 0.865 90 S HN 0.373 nan 8.310 nan 0.000 0.498 91 P HA -0.098 nan 4.420 nan 0.000 0.219 91 P C 0.612 177.844 177.300 -0.114 0.000 1.146 91 P CA 0.999 64.060 63.100 -0.066 0.000 0.808 91 P CB -0.058 31.630 31.700 -0.020 0.000 0.779 92 D N -1.391 118.919 120.400 -0.150 0.000 2.352 92 D HA -0.085 4.556 4.640 0.000 0.000 0.232 92 D C 0.930 176.918 176.300 -0.520 0.000 1.055 92 D CA 0.399 54.285 54.000 -0.190 0.000 0.891 92 D CB -0.552 40.190 40.800 -0.096 0.000 0.897 92 D HN 0.167 nan 8.370 nan 0.000 0.529 93 R N -0.051 120.042 120.500 -0.678 0.000 2.662 93 R HA 0.322 4.662 4.340 0.000 0.000 0.396 93 R C -0.853 174.894 176.300 -0.922 0.000 1.096 93 R CA -0.261 55.039 56.100 -1.333 0.000 1.081 93 R CB 1.504 31.318 30.300 -0.811 0.000 1.382 93 R HN -0.005 nan 8.270 nan 0.000 0.580 94 V N 1.387 120.995 119.914 -0.511 0.000 2.531 94 V HA 0.382 4.502 4.120 0.000 0.000 0.301 94 V C -1.032 175.108 176.094 0.076 0.000 1.034 94 V CA -0.887 61.337 62.300 -0.125 0.000 0.865 94 V CB 1.703 33.519 31.823 -0.013 0.000 0.995 94 V HN 0.077 nan 8.190 nan 0.000 0.424 95 Y N 4.473 124.916 120.300 0.239 0.000 2.409 95 Y HA 0.714 5.264 4.550 0.001 0.000 0.339 95 Y C 0.029 175.973 175.900 0.072 0.000 1.033 95 Y CA -1.706 56.499 58.100 0.175 0.000 1.094 95 Y CB 1.881 40.441 38.460 0.167 0.000 1.210 95 Y HN 0.446 nan 8.280 nan 0.000 0.456 96 I N 3.190 123.867 120.570 0.179 0.000 2.468 96 I HA 0.315 4.485 4.170 0.000 0.000 0.285 96 I C -0.820 175.111 176.117 -0.311 0.000 1.039 96 I CA -0.564 60.690 61.300 -0.078 0.000 1.074 96 I CB 1.436 39.350 38.000 -0.143 0.000 1.228 96 I HN 0.536 nan 8.210 nan 0.000 0.436 97 N N 5.457 123.975 118.700 -0.304 0.000 2.444 97 N HA 0.390 5.130 4.740 0.000 0.000 0.271 97 N C -1.416 173.686 175.510 -0.680 0.000 1.069 97 N CA -0.452 52.347 53.050 -0.420 0.000 0.965 97 N CB 0.885 39.216 38.487 -0.260 0.000 1.092 97 N HN 0.400 nan 8.380 nan 0.000 0.476 98 Y N 1.859 121.905 120.300 -0.424 0.000 2.342 98 Y HA 0.337 4.887 4.550 0.001 0.000 0.334 98 Y C -0.699 174.828 175.900 -0.622 0.000 1.067 98 Y CA -0.584 57.316 58.100 -0.333 0.000 1.128 98 Y CB 0.837 39.234 38.460 -0.104 0.000 1.200 98 Y HN 0.432 nan 8.280 nan 0.000 0.464 99 Y N 1.314 121.602 120.300 -0.021 0.000 2.346 99 Y HA 0.216 4.766 4.550 0.000 0.000 0.332 99 Y C -0.614 175.311 175.900 0.042 0.000 0.985 99 Y CA -1.421 56.641 58.100 -0.062 0.000 1.112 99 Y CB 1.420 39.706 38.460 -0.289 0.000 1.170 99 Y HN 0.504 nan 8.280 nan 0.000 0.447 100 D N 4.351 124.862 120.400 0.186 0.000 2.411 100 D HA 0.205 4.845 4.640 0.000 0.000 0.225 100 D C -0.574 175.824 176.300 0.163 0.000 1.156 100 D CA -0.167 53.923 54.000 0.151 0.000 0.874 100 D CB 0.565 41.425 40.800 0.099 0.000 1.034 100 D HN 0.317 nan 8.370 nan 0.000 0.502 101 M N 2.618 122.322 119.600 0.173 0.000 2.216 101 M HA 0.227 4.707 4.480 0.000 0.000 0.356 101 M C 0.209 176.583 176.300 0.123 0.000 1.205 101 M CA -0.655 54.743 55.300 0.163 0.000 1.122 101 M CB 0.625 33.336 32.600 0.185 0.000 1.571 101 M HN 0.167 nan 8.290 nan 0.000 0.464 102 N N 1.580 120.347 118.700 0.112 0.000 2.492 102 N HA 0.175 4.916 4.740 0.000 0.000 0.262 102 N C 0.945 176.526 175.510 0.119 0.000 1.202 102 N CA 0.052 53.161 53.050 0.098 0.000 0.926 102 N CB 0.885 39.423 38.487 0.084 0.000 1.078 102 N HN 0.751 nan 8.380 nan 0.000 0.454 103 A N 2.426 125.321 122.820 0.124 0.000 1.986 103 A HA -0.175 4.146 4.320 0.000 0.000 0.220 103 A C 1.966 179.660 177.584 0.183 0.000 1.171 103 A CA 2.014 54.160 52.037 0.183 0.000 0.640 103 A CB -0.700 18.405 19.000 0.176 0.000 0.811 103 A HN 0.728 nan 8.150 nan 0.000 0.451 104 A N -0.449 122.445 122.820 0.122 0.000 2.121 104 A HA -0.092 4.229 4.320 0.000 0.000 0.218 104 A C 1.434 179.066 177.584 0.081 0.000 1.154 104 A CA 1.401 53.493 52.037 0.091 0.000 0.679 104 A CB -0.338 18.703 19.000 0.067 0.000 0.795 104 A HN 0.504 nan 8.150 nan 0.000 0.458 105 N N -0.435 118.323 118.700 0.097 0.000 2.238 105 N HA 0.198 4.939 4.740 0.000 0.000 0.222 105 N C -0.866 174.702 175.510 0.097 0.000 1.133 105 N CA 0.273 53.371 53.050 0.081 0.000 0.854 105 N CB 1.088 39.620 38.487 0.076 0.000 1.041 105 N HN 0.143 nan 8.380 nan 0.000 0.510 106 V N 0.317 120.317 119.914 0.145 0.000 2.376 106 V HA 0.572 4.692 4.120 0.000 0.000 0.287 106 V C 0.611 176.773 176.094 0.114 0.000 1.015 106 V CA -1.145 61.268 62.300 0.188 0.000 0.834 106 V CB 1.379 33.414 31.823 0.353 0.000 1.001 106 V HN 0.105 nan 8.190 nan 0.000 0.428 107 G N 3.172 112.001 108.800 0.048 0.000 2.395 107 G HA2 0.535 4.495 3.960 0.000 0.000 0.283 107 G HA3 0.535 4.495 3.960 0.000 0.000 0.283 107 G C -1.463 173.446 174.900 0.015 0.000 1.178 107 G CA -0.337 44.747 45.100 -0.027 0.000 0.837 107 G HN 0.842 nan 8.290 nan 0.000 0.518 108 W N 2.479 123.575 121.300 -0.340 0.000 3.818 108 W HA 0.399 5.059 4.660 0.000 0.000 0.283 108 W C -0.308 176.036 176.519 -0.292 0.000 1.265 108 W CA -0.865 56.286 57.345 -0.322 0.000 1.226 108 W CB 0.832 29.997 29.460 -0.491 0.000 1.281 108 W HN 0.743 nan 8.180 nan 0.000 0.539 109 N N 4.848 122.917 118.700 -1.052 0.000 2.714 109 N HA -0.282 4.458 4.740 0.000 0.000 0.253 109 N C 0.319 175.495 175.510 -0.557 0.000 1.024 109 N CA 1.945 54.352 53.050 -1.071 0.000 0.726 109 N CB -1.115 36.196 38.487 -1.959 0.000 0.908 109 N HN 0.700 nan 8.380 nan 0.000 0.542 110 N N -2.725 115.759 118.700 -0.359 0.000 2.936 110 N HA -0.199 4.542 4.740 0.000 0.000 0.236 110 N C -0.284 175.118 175.510 -0.180 0.000 0.930 110 N CA 1.452 54.366 53.050 -0.227 0.000 0.966 110 N CB -1.325 37.041 38.487 -0.202 0.000 1.090 110 N HN 0.632 nan 8.380 nan 0.000 0.592 111 S N -1.747 113.833 115.700 -0.201 0.000 2.973 111 S HA 0.736 5.207 4.470 0.000 0.000 0.317 111 S C -0.616 173.891 174.600 -0.156 0.000 1.196 111 S CA 0.331 58.445 58.200 -0.143 0.000 0.894 111 S CB 1.543 64.671 63.200 -0.120 0.000 1.292 111 S HN 0.335 nan 8.310 nan 0.000 0.614 112 T N -0.886 113.591 114.554 -0.127 0.000 2.910 112 T HA 0.646 4.996 4.350 0.000 0.000 0.287 112 T C -0.108 174.500 174.700 -0.154 0.000 1.050 112 T CA -0.437 61.576 62.100 -0.145 0.000 1.011 112 T CB 0.558 69.413 68.868 -0.021 0.000 1.195 112 T HN 0.320 nan 8.240 nan 0.000 0.540 113 F N 0.974 120.986 119.950 0.102 0.000 2.811 113 F HA 0.479 5.006 4.527 0.000 0.000 0.301 113 F C 1.932 177.774 175.800 0.071 0.000 1.151 113 F CA -0.205 57.847 58.000 0.087 0.000 1.412 113 F CB -0.892 38.144 39.000 0.059 0.000 1.113 113 F HN 0.822 nan 8.300 nan 0.000 0.579 114 A N 0.000 122.933 122.820 0.188 0.000 2.254 114 A HA 0.000 4.320 4.320 0.000 0.000 0.244 114 A CA 0.000 52.114 52.037 0.129 0.000 0.836 114 A CB 0.000 19.053 19.000 0.088 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486