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 1kjm_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NFLNcYVSQF HPPQIEIELL KNGKKIPNIE DATA SEQUENCE MSDLSFSKDW SFYILAHTEF TPTETDVYAc RVKHVTLKEP KTVTWDRDM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.105 176.117 -0.020 0.000 1.063 1 I CA 0.000 61.279 61.300 -0.035 0.000 1.566 1 I CB 0.000 37.976 38.000 -0.040 0.000 1.214 2 Q N 2.279 122.106 119.800 0.045 0.000 2.292 2 Q HA 0.509 4.851 4.340 0.004 0.000 0.270 2 Q C -0.971 175.118 176.000 0.149 0.000 1.024 2 Q CA -0.678 55.208 55.803 0.137 0.000 0.768 2 Q CB 2.945 31.782 28.738 0.166 0.000 1.250 2 Q HN 0.087 nan 8.270 nan 0.000 0.447 3 K N 1.821 122.338 120.400 0.196 0.000 2.213 3 K HA 0.367 4.690 4.320 0.004 0.000 0.270 3 K C -0.461 176.217 176.600 0.129 0.000 1.002 3 K CA -0.468 55.908 56.287 0.147 0.000 0.868 3 K CB 1.402 33.982 32.500 0.133 0.000 1.093 3 K HN 0.395 nan 8.250 nan 0.000 0.454 4 T N 5.387 119.981 114.554 0.066 0.000 2.901 4 T HA 0.127 4.480 4.350 0.004 0.000 0.301 4 T C -1.956 172.724 174.700 -0.032 0.000 1.012 4 T CA -1.094 60.994 62.100 -0.020 0.000 1.135 4 T CB 0.377 69.255 68.868 0.018 0.000 0.936 4 T HN 0.423 nan 8.240 nan 0.000 0.539 5 P HA 0.066 nan 4.420 nan 0.000 0.270 5 P C -0.757 176.538 177.300 -0.009 0.000 1.223 5 P CA -0.331 62.737 63.100 -0.053 0.000 0.785 5 P CB 0.657 32.185 31.700 -0.287 0.000 0.923 6 Q N 1.749 121.570 119.800 0.035 0.000 2.462 6 Q HA 0.345 4.688 4.340 0.004 0.000 0.247 6 Q C -0.286 175.736 176.000 0.036 0.000 1.044 6 Q CA -0.808 55.018 55.803 0.039 0.000 0.803 6 Q CB 0.861 29.633 28.738 0.056 0.000 1.190 6 Q HN 0.394 nan 8.270 nan 0.000 0.507 7 I N 1.947 122.540 120.570 0.039 0.000 2.519 7 I HA 0.049 4.221 4.170 0.004 0.000 0.287 7 I C 0.430 176.630 176.117 0.139 0.000 1.047 7 I CA 0.447 61.789 61.300 0.070 0.000 1.381 7 I CB 0.667 38.698 38.000 0.052 0.000 1.417 7 I HN 0.287 nan 8.210 nan 0.000 0.540 8 Q N 4.874 124.808 119.800 0.224 0.000 2.444 8 Q HA 0.415 4.758 4.340 0.004 0.000 0.251 8 Q C -1.635 174.637 176.000 0.454 0.000 0.939 8 Q CA -0.485 55.513 55.803 0.325 0.000 0.740 8 Q CB 2.308 31.265 28.738 0.363 0.000 1.308 8 Q HN 0.398 nan 8.270 nan 0.000 0.461 9 V N 4.451 124.599 119.914 0.390 0.000 2.407 9 V HA 0.526 4.649 4.120 0.004 0.000 0.278 9 V C -0.603 175.855 176.094 0.607 0.000 1.037 9 V CA -0.295 62.212 62.300 0.344 0.000 0.900 9 V CB -0.135 31.859 31.823 0.286 0.000 0.983 9 V HN 0.673 nan 8.190 nan 0.000 0.459 10 Y N 1.921 122.353 120.300 0.220 0.000 3.036 10 Y HA 0.853 5.404 4.550 0.003 0.000 0.302 10 Y C -0.277 175.673 175.900 0.083 0.000 1.671 10 Y CA -1.305 57.026 58.100 0.386 0.000 1.082 10 Y CB 1.096 39.716 38.460 0.266 0.000 1.632 10 Y HN 0.496 nan 8.280 nan 0.000 0.454 11 S N 0.051 115.990 115.700 0.398 0.000 2.536 11 S HA 0.478 4.951 4.470 0.004 0.000 0.287 11 S C 0.274 175.020 174.600 0.243 0.000 1.101 11 S CA -0.801 57.506 58.200 0.178 0.000 0.950 11 S CB 2.648 66.102 63.200 0.422 0.000 1.056 11 S HN 0.978 nan 8.310 nan 0.000 0.481 12 R N 0.938 121.514 120.500 0.126 0.000 2.088 12 R HA -0.077 4.266 4.340 0.004 0.000 0.232 12 R C 0.077 176.332 176.300 -0.074 0.000 1.136 12 R CA 1.426 57.537 56.100 0.019 0.000 0.926 12 R CB -0.301 30.034 30.300 0.057 0.000 0.837 12 R HN 0.775 nan 8.270 nan 0.000 0.429 13 H N 0.082 119.289 119.070 0.228 0.000 2.499 13 H HA 0.315 4.874 4.556 0.004 0.000 0.340 13 H C -2.175 173.260 175.328 0.178 0.000 1.148 13 H CA -2.727 53.422 56.048 0.167 0.000 1.215 13 H CB 1.038 30.871 29.762 0.119 0.000 1.529 13 H HN 0.154 nan 8.280 nan 0.000 0.510 14 P HA -0.057 nan 4.420 nan 0.000 0.264 14 P C -2.399 175.037 177.300 0.227 0.000 1.173 14 P CA -0.490 62.743 63.100 0.222 0.000 0.761 14 P CB -0.296 31.495 31.700 0.153 0.000 0.794 15 P HA 0.028 nan 4.420 nan 0.000 0.262 15 P C -0.626 176.757 177.300 0.138 0.000 1.199 15 P CA 0.688 63.944 63.100 0.260 0.000 0.763 15 P CB 0.197 32.033 31.700 0.228 0.000 0.790 16 E N 1.596 121.857 120.200 0.102 0.000 2.565 16 E HA 0.127 4.480 4.350 0.004 0.000 0.343 16 E C -0.984 175.620 176.600 0.008 0.000 0.968 16 E CA -0.852 55.576 56.400 0.046 0.000 0.773 16 E CB -0.007 29.711 29.700 0.029 0.000 1.513 16 E HN 0.168 nan 8.360 nan 0.000 0.384 17 N N 2.458 121.167 118.700 0.014 0.000 2.309 17 N HA 0.003 4.745 4.740 0.004 0.000 0.293 17 N C 0.447 175.935 175.510 -0.036 0.000 1.327 17 N CA 1.508 54.549 53.050 -0.015 0.000 1.054 17 N CB 0.809 39.303 38.487 0.011 0.000 1.474 17 N HN 0.915 nan 8.380 nan 0.000 0.486 18 G N 1.379 110.138 108.800 -0.069 0.000 2.467 18 G HA2 -0.151 3.812 3.960 0.004 0.000 0.103 18 G HA3 -0.151 3.812 3.960 0.004 0.000 0.103 18 G C -0.338 174.507 174.900 -0.092 0.000 1.456 18 G CA -0.667 44.394 45.100 -0.066 0.000 1.071 18 G HN 0.391 nan 8.290 nan 0.000 0.307 19 K N 3.157 123.511 120.400 -0.077 0.000 2.196 19 K HA 0.106 4.429 4.320 0.004 0.000 0.254 19 K C -2.129 174.385 176.600 -0.143 0.000 1.303 19 K CA -0.312 55.920 56.287 -0.092 0.000 1.306 19 K CB -0.229 32.229 32.500 -0.070 0.000 0.803 19 K HN 0.046 nan 8.250 nan 0.000 0.469 20 P HA -0.025 nan 4.420 nan 0.000 0.266 20 P C -0.789 176.311 177.300 -0.333 0.000 1.195 20 P CA 0.058 63.006 63.100 -0.253 0.000 0.768 20 P CB 0.775 32.359 31.700 -0.193 0.000 0.838 21 N N 1.192 119.637 118.700 -0.426 0.000 3.643 21 N HA 0.558 5.300 4.740 0.004 0.000 0.336 21 N C -1.397 173.681 175.510 -0.720 0.000 1.559 21 N CA -0.682 51.989 53.050 -0.631 0.000 0.644 21 N CB 0.611 39.024 38.487 -0.123 0.000 2.909 21 N HN 0.140 nan 8.380 nan 0.000 0.592 22 F N -0.734 119.374 119.950 0.262 0.000 2.577 22 F HA 0.580 5.107 4.527 0.001 0.000 0.318 22 F C -1.011 174.631 175.800 -0.262 0.000 1.065 22 F CA -1.002 57.047 58.000 0.080 0.000 0.929 22 F CB 1.876 40.864 39.000 -0.021 0.000 1.237 22 F HN 0.325 nan 8.300 nan 0.000 0.468 23 L N 3.513 124.388 121.223 -0.581 0.000 2.280 23 L HA 0.528 4.870 4.340 0.004 0.000 0.287 23 L C -1.073 175.426 176.870 -0.619 0.000 1.023 23 L CA -0.274 53.910 54.840 -1.092 0.000 0.819 23 L CB 0.298 41.313 42.059 -1.740 0.000 1.212 23 L HN 0.472 nan 8.230 nan 0.000 0.420 24 N N 3.654 121.949 118.700 -0.674 0.000 2.362 24 N HA 0.429 5.172 4.740 0.004 0.000 0.298 24 N C -1.374 173.799 175.510 -0.561 0.000 1.048 24 N CA -0.333 52.331 53.050 -0.644 0.000 0.858 24 N CB 1.997 39.867 38.487 -1.028 0.000 1.218 24 N HN 0.577 nan 8.380 nan 0.000 0.488 25 c N 3.723 122.187 118.600 -0.227 0.000 2.356 25 c HA 0.405 4.977 4.570 0.004 0.000 0.324 25 c C -1.076 173.105 174.090 0.152 0.000 1.167 25 c CA -0.775 55.541 56.329 -0.022 0.000 1.420 25 c CB -1.348 41.145 42.510 -0.029 0.000 2.036 25 c HN 0.685 nan 8.230 nan 0.000 0.435 26 Y N 6.186 126.578 120.300 0.154 0.000 2.504 26 Y HA 0.600 5.153 4.550 0.005 0.000 0.339 26 Y C -0.309 175.704 175.900 0.189 0.000 0.974 26 Y CA -0.408 57.819 58.100 0.212 0.000 1.232 26 Y CB 0.840 39.499 38.460 0.332 0.000 1.108 26 Y HN 0.552 nan 8.280 nan 0.000 0.509 27 V N 6.296 126.157 119.914 -0.088 0.000 2.439 27 V HA 0.635 4.758 4.120 0.004 0.000 0.282 27 V C -0.186 175.865 176.094 -0.073 0.000 1.039 27 V CA -0.148 62.092 62.300 -0.101 0.000 0.913 27 V CB 1.001 32.728 31.823 -0.159 0.000 0.983 27 V HN 0.852 nan 8.190 nan 0.000 0.460 28 S N 2.477 118.201 115.700 0.039 0.000 2.705 28 S HA 0.544 5.016 4.470 0.004 0.000 0.280 28 S C -0.368 174.397 174.600 0.275 0.000 1.174 28 S CA -0.810 57.465 58.200 0.125 0.000 0.823 28 S CB 1.748 64.823 63.200 -0.208 0.000 1.162 28 S HN 0.691 nan 8.310 nan 0.000 0.487 29 Q N -0.470 119.416 119.800 0.144 0.000 2.468 29 Q HA -0.211 4.131 4.340 0.004 0.000 0.256 29 Q C -0.548 175.549 176.000 0.162 0.000 0.984 29 Q CA 1.234 57.099 55.803 0.103 0.000 1.110 29 Q CB -2.128 26.661 28.738 0.086 0.000 1.527 29 Q HN 0.683 nan 8.270 nan 0.000 0.535 30 F N -1.269 118.739 119.950 0.097 0.000 2.411 30 F HA 0.819 5.348 4.527 0.004 0.000 0.324 30 F C 0.070 176.079 175.800 0.349 0.000 1.086 30 F CA -1.147 56.899 58.000 0.077 0.000 1.028 30 F CB 0.962 39.874 39.000 -0.145 0.000 1.284 30 F HN 0.074 nan 8.300 nan 0.000 0.501 31 H N -0.776 118.568 119.070 0.456 0.000 3.136 31 H HA 0.300 4.858 4.556 0.004 0.000 0.313 31 H C -3.080 172.528 175.328 0.466 0.000 1.103 31 H CA -1.494 54.820 56.048 0.443 0.000 1.437 31 H CB 2.050 31.958 29.762 0.243 0.000 2.063 31 H HN 0.416 nan 8.280 nan 0.000 0.495 32 P HA 0.065 nan 4.420 nan 0.000 0.272 32 P C -2.225 175.130 177.300 0.092 0.000 1.254 32 P CA -1.127 62.085 63.100 0.186 0.000 0.795 32 P CB 0.472 32.213 31.700 0.069 0.000 1.022 33 P HA -0.107 nan 4.420 nan 0.000 0.219 33 P C 0.023 177.261 177.300 -0.105 0.000 1.150 33 P CA 1.263 63.932 63.100 -0.719 0.000 0.814 33 P CB -0.321 30.587 31.700 -1.320 0.000 0.787 34 Q N 1.107 120.842 119.800 -0.108 0.000 2.255 34 Q HA 0.205 4.547 4.340 0.004 0.000 0.280 34 Q C -0.135 175.868 176.000 0.004 0.000 1.068 34 Q CA 0.650 56.416 55.803 -0.062 0.000 0.911 34 Q CB 0.516 29.191 28.738 -0.106 0.000 1.157 34 Q HN 0.251 nan 8.270 nan 0.000 0.380 35 I N 0.724 121.304 120.570 0.017 0.000 2.841 35 I HA 0.260 4.432 4.170 0.004 0.000 0.298 35 I C -1.314 174.769 176.117 -0.057 0.000 1.304 35 I CA -0.689 60.600 61.300 -0.019 0.000 1.019 35 I CB 2.601 40.470 38.000 -0.219 0.000 1.282 35 I HN 0.601 nan 8.210 nan 0.000 0.432 36 E N 6.993 127.157 120.200 -0.060 0.000 2.171 36 E HA 0.598 4.950 4.350 0.004 0.000 0.271 36 E C -1.346 175.216 176.600 -0.063 0.000 0.916 36 E CA -0.633 55.736 56.400 -0.051 0.000 0.774 36 E CB 2.654 32.332 29.700 -0.036 0.000 1.128 36 E HN 0.379 nan 8.360 nan 0.000 0.403 37 I N 2.914 123.451 120.570 -0.055 0.000 2.500 37 I HA 0.211 4.383 4.170 0.004 0.000 0.286 37 I C -0.614 175.478 176.117 -0.042 0.000 1.063 37 I CA -0.583 60.684 61.300 -0.054 0.000 1.062 37 I CB 1.680 39.646 38.000 -0.058 0.000 1.223 37 I HN 0.490 nan 8.210 nan 0.000 0.435 38 E N 6.935 127.114 120.200 -0.035 0.000 2.293 38 E HA 0.685 5.037 4.350 0.004 0.000 0.270 38 E C -1.484 175.098 176.600 -0.029 0.000 0.879 38 E CA -0.985 55.395 56.400 -0.033 0.000 0.756 38 E CB 2.738 32.424 29.700 -0.022 0.000 1.208 38 E HN 0.388 nan 8.360 nan 0.000 0.428 39 L N 2.517 123.715 121.223 -0.042 0.000 2.357 39 L HA 0.480 4.823 4.340 0.004 0.000 0.273 39 L C -0.399 176.473 176.870 0.004 0.000 1.080 39 L CA -0.829 53.986 54.840 -0.042 0.000 0.803 39 L CB 0.701 42.696 42.059 -0.108 0.000 1.174 39 L HN 0.424 nan 8.230 nan 0.000 0.443 40 L N 2.892 124.145 121.223 0.050 0.000 2.386 40 L HA 0.504 4.846 4.340 0.004 0.000 0.271 40 L C -0.535 176.438 176.870 0.172 0.000 0.993 40 L CA -0.666 54.226 54.840 0.086 0.000 0.819 40 L CB 2.148 44.247 42.059 0.067 0.000 1.294 40 L HN 0.489 nan 8.230 nan 0.000 0.414 41 K N 3.244 123.738 120.400 0.157 0.000 2.339 41 K HA 0.298 4.621 4.320 0.004 0.000 0.264 41 K C 0.200 176.828 176.600 0.047 0.000 0.986 41 K CA -0.371 56.009 56.287 0.156 0.000 0.866 41 K CB 0.583 33.212 32.500 0.214 0.000 1.103 41 K HN 0.594 nan 8.250 nan 0.000 0.441 42 N N 3.010 121.705 118.700 -0.009 0.000 2.690 42 N HA -0.256 4.487 4.740 0.004 0.000 0.249 42 N C 0.555 176.072 175.510 0.012 0.000 1.125 42 N CA 1.764 54.808 53.050 -0.011 0.000 0.794 42 N CB -0.833 37.640 38.487 -0.022 0.000 1.152 42 N HN 1.018 nan 8.380 nan 0.000 0.571 43 G N -1.701 107.115 108.800 0.027 0.000 2.624 43 G HA2 -0.179 3.783 3.960 0.004 0.000 0.190 43 G HA3 -0.179 3.783 3.960 0.004 0.000 0.190 43 G C -0.248 174.668 174.900 0.026 0.000 1.008 43 G CA 0.019 45.134 45.100 0.025 0.000 0.731 43 G HN 0.319 nan 8.290 nan 0.000 0.478 44 K N 1.705 122.123 120.400 0.030 0.000 2.244 44 K HA 0.426 4.749 4.320 0.004 0.000 0.260 44 K C 0.347 176.967 176.600 0.034 0.000 0.951 44 K CA -0.809 55.494 56.287 0.027 0.000 0.826 44 K CB 2.190 34.704 32.500 0.023 0.000 1.108 44 K HN 0.467 nan 8.250 nan 0.000 0.433 45 K N 2.158 122.572 120.400 0.023 0.000 2.494 45 K HA 0.040 4.363 4.320 0.004 0.000 0.273 45 K C -0.279 176.333 176.600 0.020 0.000 0.970 45 K CA 0.193 56.490 56.287 0.018 0.000 0.963 45 K CB 0.269 32.771 32.500 0.004 0.000 0.913 45 K HN 0.430 nan 8.250 nan 0.000 0.502 46 I N 3.665 124.241 120.570 0.011 0.000 2.371 46 I HA 0.072 4.244 4.170 0.004 0.000 0.290 46 I C -1.478 174.632 176.117 -0.013 0.000 1.028 46 I CA -2.351 58.952 61.300 0.006 0.000 1.345 46 I CB 1.339 39.332 38.000 -0.011 0.000 1.407 46 I HN 0.634 nan 8.210 nan 0.000 0.501 47 P HA -0.159 nan 4.420 nan 0.000 0.211 47 P C -0.345 176.941 177.300 -0.025 0.000 1.181 47 P CA 1.508 64.601 63.100 -0.011 0.000 0.929 47 P CB 0.121 31.818 31.700 -0.004 0.000 0.789 48 N N 0.730 119.411 118.700 -0.032 0.000 2.707 48 N HA 0.165 4.907 4.740 0.004 0.000 0.235 48 N C -0.186 175.280 175.510 -0.074 0.000 1.028 48 N CA -0.419 52.604 53.050 -0.046 0.000 0.906 48 N CB 0.753 39.219 38.487 -0.036 0.000 1.131 48 N HN 0.112 nan 8.380 nan 0.000 0.509 49 I N -1.582 118.932 120.570 -0.093 0.000 2.662 49 I HA 0.444 4.617 4.170 0.004 0.000 0.291 49 I C 0.129 176.134 176.117 -0.187 0.000 1.046 49 I CA -0.312 60.899 61.300 -0.148 0.000 1.361 49 I CB 0.660 38.580 38.000 -0.134 0.000 1.429 49 I HN 0.190 nan 8.210 nan 0.000 0.558 50 E N 5.194 125.194 120.200 -0.333 0.000 2.179 50 E HA 0.621 4.974 4.350 0.004 0.000 0.275 50 E C -0.963 175.357 176.600 -0.467 0.000 0.945 50 E CA -0.690 55.482 56.400 -0.380 0.000 0.792 50 E CB 2.256 31.694 29.700 -0.438 0.000 1.125 50 E HN 0.602 nan 8.360 nan 0.000 0.397 51 M N 1.736 121.242 119.600 -0.157 0.000 2.457 51 M HA 0.238 4.720 4.480 0.004 0.000 0.300 51 M C 0.020 176.392 176.300 0.119 0.000 1.141 51 M CA -0.679 54.632 55.300 0.019 0.000 0.901 51 M CB 2.218 34.825 32.600 0.011 0.000 1.687 51 M HN 0.590 nan 8.290 nan 0.000 0.449 52 S N 0.916 116.738 115.700 0.204 0.000 2.641 52 S HA 0.242 4.714 4.470 0.004 0.000 0.251 52 S C -0.451 174.203 174.600 0.091 0.000 1.332 52 S CA -0.487 57.800 58.200 0.145 0.000 0.968 52 S CB 0.385 63.671 63.200 0.144 0.000 0.987 52 S HN 0.611 nan 8.310 nan 0.000 0.587 53 D N 0.146 120.584 120.400 0.065 0.000 2.181 53 D HA 0.394 5.036 4.640 0.004 0.000 0.248 53 D C 0.165 176.479 176.300 0.024 0.000 1.020 53 D CA -0.585 53.438 54.000 0.037 0.000 0.891 53 D CB 1.151 41.964 40.800 0.022 0.000 1.187 53 D HN 0.380 nan 8.370 nan 0.000 0.443 54 L N 1.379 122.613 121.223 0.019 0.000 2.557 54 L HA -0.067 4.276 4.340 0.004 0.000 0.308 54 L C 0.056 176.891 176.870 -0.057 0.000 1.283 54 L CA 1.298 56.141 54.840 0.006 0.000 0.847 54 L CB 0.096 42.154 42.059 -0.002 0.000 1.088 54 L HN 0.448 nan 8.230 nan 0.000 0.537 55 S N 1.039 116.647 115.700 -0.152 0.000 2.655 55 S HA 0.769 5.241 4.470 0.004 0.000 0.266 55 S C -1.333 173.071 174.600 -0.327 0.000 1.149 55 S CA -0.195 57.794 58.200 -0.353 0.000 0.818 55 S CB 1.558 64.326 63.200 -0.720 0.000 1.130 55 S HN 0.694 nan 8.310 nan 0.000 0.476 56 F N -0.642 119.063 119.950 -0.409 0.000 2.678 56 F HA 0.817 5.347 4.527 0.005 0.000 0.308 56 F C -0.771 175.035 175.800 0.009 0.000 1.118 56 F CA -0.807 57.009 58.000 -0.306 0.000 0.959 56 F CB 0.474 39.107 39.000 -0.612 0.000 1.305 56 F HN 0.460 nan 8.300 nan 0.000 0.443 57 S N 1.953 117.896 115.700 0.406 0.000 2.645 57 S HA 0.305 4.778 4.470 0.004 0.000 0.266 57 S C 0.850 175.519 174.600 0.116 0.000 1.258 57 S CA -0.822 57.511 58.200 0.221 0.000 0.990 57 S CB 1.259 64.536 63.200 0.129 0.000 0.967 57 S HN 0.749 nan 8.310 nan 0.000 0.556 58 K N 0.958 121.304 120.400 -0.090 0.000 2.218 58 K HA -0.188 4.134 4.320 0.004 0.000 0.205 58 K C 0.838 177.074 176.600 -0.608 0.000 1.046 58 K CA 1.797 57.901 56.287 -0.305 0.000 0.933 58 K CB -0.478 31.875 32.500 -0.244 0.000 0.728 58 K HN 0.783 nan 8.250 nan 0.000 0.454 59 D N -1.552 118.621 120.400 -0.379 0.000 2.325 59 D HA -0.091 4.551 4.640 0.004 0.000 0.234 59 D C -0.385 175.728 176.300 -0.312 0.000 1.122 59 D CA -0.248 53.510 54.000 -0.404 0.000 0.850 59 D CB -0.464 40.241 40.800 -0.159 0.000 0.921 59 D HN 0.394 nan 8.370 nan 0.000 0.513 60 W N -1.136 120.110 121.300 -0.090 0.000 2.829 60 W HA -0.261 4.401 4.660 0.004 0.000 0.293 60 W C -0.109 176.105 176.519 -0.508 0.000 1.133 60 W CA -0.209 56.882 57.345 -0.423 0.000 0.572 60 W CB -2.310 26.973 29.460 -0.295 0.000 2.175 60 W HN -0.042 nan 8.180 nan 0.000 1.311 61 S N 0.229 115.837 115.700 -0.153 0.000 2.541 61 S HA 0.650 5.122 4.470 0.004 0.000 0.283 61 S C -0.139 174.222 174.600 -0.399 0.000 1.196 61 S CA -0.704 57.369 58.200 -0.212 0.000 1.062 61 S CB 0.672 63.851 63.200 -0.036 0.000 1.009 61 S HN 0.059 nan 8.310 nan 0.000 0.502 62 F N 2.518 122.243 119.950 -0.376 0.000 2.378 62 F HA 0.579 5.108 4.527 0.004 0.000 0.325 62 F C 0.158 175.611 175.800 -0.579 0.000 1.097 62 F CA -0.519 57.121 58.000 -0.599 0.000 1.079 62 F CB 0.757 39.181 39.000 -0.960 0.000 1.240 62 F HN 0.591 nan 8.300 nan 0.000 0.519 63 Y N 0.390 120.660 120.300 -0.049 0.000 2.609 63 Y HA 0.813 5.365 4.550 0.003 0.000 0.336 63 Y C -1.597 174.439 175.900 0.226 0.000 1.129 63 Y CA -1.946 56.215 58.100 0.102 0.000 1.040 63 Y CB 1.547 40.006 38.460 -0.002 0.000 1.310 63 Y HN 0.684 nan 8.280 nan 0.000 0.460 64 I N 2.481 123.292 120.570 0.402 0.000 2.800 64 I HA 0.447 4.620 4.170 0.004 0.000 0.294 64 I C -2.399 173.908 176.117 0.316 0.000 1.538 64 I CA -0.963 60.528 61.300 0.319 0.000 1.010 64 I CB 2.173 40.331 38.000 0.264 0.000 1.381 64 I HN 0.811 nan 8.210 nan 0.000 0.462 65 L N 7.011 128.426 121.223 0.320 0.000 2.324 65 L HA 0.764 5.106 4.340 0.004 0.000 0.274 65 L C -0.132 176.895 176.870 0.261 0.000 1.012 65 L CA -0.075 54.952 54.840 0.310 0.000 0.859 65 L CB 0.953 43.175 42.059 0.272 0.000 1.224 65 L HN 0.640 nan 8.230 nan 0.000 0.429 66 A N 4.771 127.698 122.820 0.177 0.000 2.371 66 A HA 0.665 4.987 4.320 0.004 0.000 0.257 66 A C -0.426 177.239 177.584 0.135 0.000 1.089 66 A CA 0.112 52.217 52.037 0.114 0.000 0.794 66 A CB 0.048 19.054 19.000 0.011 0.000 1.029 66 A HN 0.951 nan 8.150 nan 0.000 0.488 67 H N -1.206 117.793 119.070 -0.119 0.000 2.950 67 H HA 0.783 5.341 4.556 0.004 0.000 0.307 67 H C -1.233 174.005 175.328 -0.150 0.000 1.403 67 H CA 0.026 55.967 56.048 -0.178 0.000 1.145 67 H CB 0.940 30.597 29.762 -0.176 0.000 1.844 67 H HN 0.933 nan 8.280 nan 0.000 0.515 68 T N -0.517 113.964 114.554 -0.122 0.000 2.843 68 T HA 0.163 4.516 4.350 0.004 0.000 0.337 68 T C -1.329 173.377 174.700 0.010 0.000 1.754 68 T CA -0.645 61.389 62.100 -0.110 0.000 1.052 68 T CB 2.068 70.837 68.868 -0.166 0.000 1.588 68 T HN 0.762 nan 8.240 nan 0.000 0.493 69 E N 1.339 121.618 120.200 0.132 0.000 2.392 69 E HA 0.602 4.954 4.350 0.004 0.000 0.259 69 E C -0.780 175.932 176.600 0.187 0.000 1.108 69 E CA -0.374 56.167 56.400 0.234 0.000 0.916 69 E CB 0.453 30.282 29.700 0.216 0.000 0.989 69 E HN 0.478 nan 8.360 nan 0.000 0.432 70 F N -0.956 118.890 119.950 -0.175 0.000 2.878 70 F HA 0.346 4.875 4.527 0.003 0.000 0.322 70 F C -1.799 173.906 175.800 -0.158 0.000 1.154 70 F CA -1.113 56.770 58.000 -0.193 0.000 0.896 70 F CB 1.102 39.859 39.000 -0.405 0.000 1.313 70 F HN 0.186 nan 8.300 nan 0.000 0.451 71 T N 3.590 117.861 114.554 -0.472 0.000 2.963 71 T HA 0.538 4.891 4.350 0.004 0.000 0.328 71 T C -2.842 171.602 174.700 -0.427 0.000 1.048 71 T CA -1.104 60.676 62.100 -0.534 0.000 1.033 71 T CB 1.261 69.999 68.868 -0.217 0.000 1.010 71 T HN 0.424 nan 8.240 nan 0.000 0.469 72 P HA 0.098 nan 4.420 nan 0.000 0.266 72 P C 0.120 177.436 177.300 0.027 0.000 1.180 72 P CA 0.252 63.312 63.100 -0.067 0.000 0.765 72 P CB 0.509 32.237 31.700 0.047 0.000 0.806 73 T N -2.163 112.456 114.554 0.109 0.000 2.669 73 T HA 0.336 4.689 4.350 0.004 0.000 0.283 73 T C 0.696 175.429 174.700 0.055 0.000 1.019 73 T CA -0.537 61.594 62.100 0.050 0.000 1.039 73 T CB 1.386 70.268 68.868 0.023 0.000 1.374 73 T HN 0.244 nan 8.240 nan 0.000 0.523 74 E N 0.201 120.415 120.200 0.024 0.000 2.140 74 E HA 0.014 4.366 4.350 0.004 0.000 0.191 74 E C 1.798 178.400 176.600 0.003 0.000 0.973 74 E CA 1.516 57.924 56.400 0.014 0.000 0.829 74 E CB 0.054 29.757 29.700 0.005 0.000 0.781 74 E HN 0.864 nan 8.360 nan 0.000 0.466 75 T N -1.263 113.288 114.554 -0.005 0.000 3.086 75 T HA 0.114 4.467 4.350 0.004 0.000 0.250 75 T C 0.283 174.961 174.700 -0.037 0.000 1.074 75 T CA -0.238 61.852 62.100 -0.016 0.000 0.988 75 T CB 0.273 69.134 68.868 -0.013 0.000 0.988 75 T HN -0.200 nan 8.240 nan 0.000 0.530 76 D N 1.438 121.802 120.400 -0.059 0.000 2.278 76 D HA 0.539 5.181 4.640 0.004 0.000 0.245 76 D C -0.884 175.286 176.300 -0.217 0.000 1.052 76 D CA -0.290 53.619 54.000 -0.152 0.000 0.834 76 D CB 2.662 43.345 40.800 -0.195 0.000 1.194 76 D HN 0.068 nan 8.370 nan 0.000 0.481 77 V N 2.741 122.511 119.914 -0.241 0.000 2.656 77 V HA 0.344 4.467 4.120 0.004 0.000 0.307 77 V C -0.914 175.060 176.094 -0.200 0.000 1.051 77 V CA -0.848 61.370 62.300 -0.136 0.000 0.893 77 V CB 1.261 33.086 31.823 0.002 0.000 0.999 77 V HN 0.373 nan 8.190 nan 0.000 0.426 78 Y N 2.110 122.578 120.300 0.279 0.000 2.420 78 Y HA 0.845 5.398 4.550 0.005 0.000 0.334 78 Y C 0.465 176.462 175.900 0.162 0.000 1.094 78 Y CA -0.505 57.693 58.100 0.164 0.000 1.126 78 Y CB 1.879 40.368 38.460 0.048 0.000 1.217 78 Y HN 0.808 nan 8.280 nan 0.000 0.462 79 A N 0.602 123.566 122.820 0.240 0.000 2.532 79 A HA 0.713 5.035 4.320 0.004 0.000 0.290 79 A C -1.659 175.982 177.584 0.096 0.000 1.143 79 A CA -0.745 51.390 52.037 0.164 0.000 0.728 79 A CB 1.270 20.341 19.000 0.118 0.000 1.317 79 A HN 0.848 nan 8.150 nan 0.000 0.414 80 c N 0.941 119.586 118.600 0.075 0.000 2.322 80 c HA 0.727 5.299 4.570 0.004 0.000 0.324 80 c C 0.216 174.321 174.090 0.025 0.000 1.249 80 c CA -0.524 55.825 56.329 0.032 0.000 1.453 80 c CB -0.368 42.160 42.510 0.030 0.000 2.145 80 c HN 0.894 nan 8.230 nan 0.000 0.466 81 R N 3.963 124.469 120.500 0.010 0.000 2.404 81 R HA 0.764 5.106 4.340 0.004 0.000 0.291 81 R C -1.183 175.108 176.300 -0.014 0.000 1.025 81 R CA -0.234 55.869 56.100 0.004 0.000 0.991 81 R CB 1.437 31.739 30.300 0.004 0.000 1.053 81 R HN 0.645 nan 8.270 nan 0.000 0.479 82 V N 3.784 123.687 119.914 -0.018 0.000 2.891 82 V HA 0.469 4.592 4.120 0.004 0.000 0.304 82 V C -1.744 174.336 176.094 -0.023 0.000 1.171 82 V CA -0.749 61.526 62.300 -0.040 0.000 0.943 82 V CB 2.212 33.992 31.823 -0.072 0.000 1.037 82 V HN 0.861 nan 8.190 nan 0.000 0.427 83 K N 5.356 125.744 120.400 -0.021 0.000 2.316 83 K HA 0.662 4.984 4.320 0.004 0.000 0.251 83 K C -1.310 175.319 176.600 0.050 0.000 0.934 83 K CA -0.816 55.476 56.287 0.008 0.000 0.802 83 K CB 2.120 34.617 32.500 -0.006 0.000 1.171 83 K HN 0.884 nan 8.250 nan 0.000 0.426 84 H N 0.706 119.746 119.070 -0.051 0.000 3.014 84 H HA 0.105 4.663 4.556 0.004 0.000 0.337 84 H C -0.363 174.964 175.328 -0.001 0.000 1.320 84 H CA -0.497 55.528 56.048 -0.038 0.000 1.128 84 H CB 2.204 31.936 29.762 -0.050 0.000 1.862 84 H HN 0.357 nan 8.280 nan 0.000 0.536 85 V N 2.526 122.179 119.914 -0.436 0.000 2.970 85 V HA -0.148 3.974 4.120 0.004 0.000 0.260 85 V C 1.899 178.013 176.094 0.034 0.000 1.100 85 V CA 2.727 64.919 62.300 -0.181 0.000 1.122 85 V CB -0.554 31.135 31.823 -0.223 0.000 0.721 85 V HN 0.875 nan 8.190 nan 0.000 0.483 86 T N -2.605 112.143 114.554 0.324 0.000 3.057 86 T HA 0.199 4.552 4.350 0.004 0.000 0.254 86 T C 0.868 175.685 174.700 0.196 0.000 1.094 86 T CA -0.021 62.270 62.100 0.318 0.000 1.088 86 T CB -0.241 68.870 68.868 0.405 0.000 0.934 86 T HN 0.288 nan 8.240 nan 0.000 0.497 87 L N 2.544 123.884 121.223 0.194 0.000 2.515 87 L HA 0.229 4.572 4.340 0.004 0.000 0.281 87 L C 1.449 178.359 176.870 0.066 0.000 1.131 87 L CA -0.216 54.684 54.840 0.100 0.000 0.905 87 L CB 0.600 42.708 42.059 0.081 0.000 1.246 87 L HN 0.257 nan 8.230 nan 0.000 0.463 88 K N 2.243 122.676 120.400 0.054 0.000 2.026 88 K HA -0.100 4.223 4.320 0.004 0.000 0.208 88 K C 0.113 176.732 176.600 0.031 0.000 1.048 88 K CA 1.213 57.523 56.287 0.039 0.000 0.929 88 K CB 0.104 32.625 32.500 0.034 0.000 0.713 88 K HN 0.577 nan 8.250 nan 0.000 0.439 89 E N 1.236 121.454 120.200 0.030 0.000 2.101 89 E HA 0.132 4.485 4.350 0.004 0.000 0.260 89 E C -2.381 174.233 176.600 0.023 0.000 0.897 89 E CA -2.115 54.299 56.400 0.024 0.000 0.744 89 E CB 1.423 31.136 29.700 0.022 0.000 1.140 89 E HN -0.096 nan 8.360 nan 0.000 0.419 90 P HA -0.202 nan 4.420 nan 0.000 0.234 90 P C -0.320 176.988 177.300 0.013 0.000 1.365 90 P CA 0.590 63.700 63.100 0.016 0.000 0.816 90 P CB -0.577 31.131 31.700 0.012 0.000 1.636 91 K N 0.656 121.065 120.400 0.015 0.000 2.327 91 K HA -0.126 4.196 4.320 0.004 0.000 0.249 91 K C -0.318 176.291 176.600 0.016 0.000 1.244 91 K CA 0.700 56.996 56.287 0.015 0.000 1.253 91 K CB -0.529 31.978 32.500 0.011 0.000 0.748 91 K HN 0.092 nan 8.250 nan 0.000 0.518 92 T N 3.384 117.952 114.554 0.023 0.000 2.882 92 T HA 0.427 4.779 4.350 0.004 0.000 0.287 92 T C -0.670 174.056 174.700 0.044 0.000 0.992 92 T CA -0.769 61.350 62.100 0.031 0.000 1.076 92 T CB 1.376 70.264 68.868 0.033 0.000 0.961 92 T HN 0.281 nan 8.240 nan 0.000 0.490 93 V N 2.577 122.526 119.914 0.059 0.000 2.789 93 V HA 0.480 4.602 4.120 0.004 0.000 0.311 93 V C 0.164 176.326 176.094 0.115 0.000 1.073 93 V CA -0.852 61.496 62.300 0.080 0.000 0.921 93 V CB 2.463 34.336 31.823 0.084 0.000 1.009 93 V HN 0.919 nan 8.190 nan 0.000 0.426 94 T N 2.919 117.549 114.554 0.125 0.000 2.875 94 T HA 0.272 4.625 4.350 0.004 0.000 0.284 94 T C -0.828 174.016 174.700 0.240 0.000 0.995 94 T CA -0.156 62.047 62.100 0.172 0.000 1.060 94 T CB 0.824 69.764 68.868 0.119 0.000 0.967 94 T HN 0.656 nan 8.240 nan 0.000 0.476 95 W N 5.009 126.375 121.300 0.109 0.000 2.585 95 W HA 0.262 4.924 4.660 0.004 0.000 0.337 95 W C -0.299 176.298 176.519 0.129 0.000 1.226 95 W CA -1.002 56.423 57.345 0.134 0.000 1.463 95 W CB -0.183 29.388 29.460 0.185 0.000 1.458 95 W HN 0.432 nan 8.180 nan 0.000 0.458 96 D N 6.186 126.475 120.400 -0.186 0.000 2.347 96 D HA 0.084 4.726 4.640 0.004 0.000 0.235 96 D C 0.759 176.703 176.300 -0.595 0.000 1.149 96 D CA -0.439 53.372 54.000 -0.316 0.000 0.850 96 D CB 0.799 41.531 40.800 -0.113 0.000 1.061 96 D HN 0.595 nan 8.370 nan 0.000 0.487 97 R N 2.424 122.441 120.500 -0.805 0.000 4.902 97 R HA 0.130 4.473 4.340 0.004 0.000 0.201 97 R C -0.692 175.446 176.300 -0.270 0.000 2.020 97 R CA -0.101 55.573 56.100 -0.711 0.000 1.674 97 R CB 0.060 29.922 30.300 -0.730 0.000 1.349 97 R HN 0.167 nan 8.270 nan 0.000 0.813 98 D N -0.188 120.104 120.400 -0.181 0.000 2.249 98 D HA 0.187 4.829 4.640 0.004 0.000 0.371 98 D C 0.221 176.500 176.300 -0.035 0.000 1.055 98 D CA 0.373 54.323 54.000 -0.083 0.000 0.897 98 D CB 0.493 41.243 40.800 -0.083 0.000 1.466 98 D HN 0.226 nan 8.370 nan 0.000 0.516 99 M N 0.000 119.588 119.600 -0.020 0.000 2.572 99 M HA 0.000 4.482 4.480 0.004 0.000 0.227 99 M CA 0.000 55.311 55.300 0.018 0.000 0.988 99 M CB 0.000 32.612 32.600 0.021 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411