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 1m5o_1_C DATA FIRST_RESID 6 DATA SEQUENCE TRPNHTIYIN NLNEKIKKDE LKKSLHAIFS RFGQILDILV SRSLKMRGQA DATA SEQUENCE FVIFKEVSSA TNALRSMQGF PFYDKPMRIQ YAKTDSDIIA KM 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.783 174.700 0.138 0.000 1.109 6 T CA 0.000 62.179 62.100 0.132 0.000 1.349 6 T CB 0.000 68.951 68.868 0.138 0.000 0.612 7 R N 0.747 121.255 120.500 0.013 0.000 2.500 7 R HA 0.614 4.954 4.340 -0.000 0.000 0.277 7 R C -2.999 173.010 176.300 -0.485 0.000 1.026 7 R CA -1.624 54.394 56.100 -0.137 0.000 1.058 7 R CB -0.191 30.047 30.300 -0.103 0.000 1.078 7 R HN 0.225 nan 8.270 nan 0.000 0.509 8 P HA -0.091 nan 4.420 nan 0.000 0.264 8 P C -1.080 175.776 177.300 -0.739 0.000 1.179 8 P CA 0.362 62.588 63.100 -1.456 0.000 0.763 8 P CB 0.392 31.664 31.700 -0.713 0.000 0.806 9 N N 1.069 119.439 118.700 -0.551 0.000 2.494 9 N HA 0.124 4.864 4.740 -0.000 0.000 0.270 9 N C 0.530 176.092 175.510 0.086 0.000 1.285 9 N CA -0.443 52.568 53.050 -0.065 0.000 0.812 9 N CB 0.862 39.402 38.487 0.088 0.000 1.557 9 N HN 0.318 nan 8.380 nan 0.000 0.487 10 H N -0.024 119.098 119.070 0.086 0.000 2.421 10 H HA 0.047 4.603 4.556 -0.000 0.000 0.298 10 H C 0.144 175.601 175.328 0.216 0.000 1.087 10 H CA 1.459 57.591 56.048 0.141 0.000 1.330 10 H CB 0.271 30.093 29.762 0.100 0.000 1.388 10 H HN 0.299 nan 8.280 nan 0.000 0.526 11 T N 1.949 116.691 114.554 0.314 0.000 2.867 11 T HA 0.465 4.815 4.350 -0.000 0.000 0.282 11 T C 0.222 175.081 174.700 0.266 0.000 1.000 11 T CA -0.735 61.523 62.100 0.264 0.000 1.042 11 T CB 1.293 70.312 68.868 0.252 0.000 0.973 11 T HN 0.191 nan 8.240 nan 0.000 0.465 12 I N 0.515 121.181 120.570 0.160 0.000 2.493 12 I HA 0.616 4.786 4.170 -0.000 0.000 0.298 12 I C -1.030 175.072 176.117 -0.024 0.000 0.998 12 I CA -1.363 59.969 61.300 0.052 0.000 1.137 12 I CB 1.363 39.305 38.000 -0.097 0.000 1.310 12 I HN 0.579 nan 8.210 nan 0.000 0.445 13 Y N 6.569 126.756 120.300 -0.188 0.000 2.335 13 Y HA 0.706 5.256 4.550 -0.000 0.000 0.339 13 Y C -0.936 174.769 175.900 -0.326 0.000 0.987 13 Y CA -0.593 57.267 58.100 -0.401 0.000 1.140 13 Y CB 1.125 39.398 38.460 -0.311 0.000 1.173 13 Y HN 0.513 nan 8.280 nan 0.000 0.486 14 I N 7.648 127.713 120.570 -0.842 0.000 2.406 14 I HA 0.375 4.545 4.170 -0.000 0.000 0.290 14 I C -0.806 174.885 176.117 -0.710 0.000 0.999 14 I CA -0.602 60.346 61.300 -0.587 0.000 1.124 14 I CB 1.640 39.422 38.000 -0.364 0.000 1.289 14 I HN 0.780 nan 8.210 nan 0.000 0.441 15 N N 3.317 121.738 118.700 -0.465 0.000 3.167 15 N HA 0.448 5.188 4.740 -0.000 0.000 0.323 15 N C -0.137 175.309 175.510 -0.106 0.000 1.478 15 N CA -0.836 52.025 53.050 -0.314 0.000 0.753 15 N CB 0.912 39.245 38.487 -0.257 0.000 1.721 15 N HN 0.495 nan 8.380 nan 0.000 0.618 16 N N -1.088 117.586 118.700 -0.042 0.000 2.758 16 N HA -0.139 4.601 4.740 -0.000 0.000 0.248 16 N C -1.708 173.830 175.510 0.047 0.000 1.076 16 N CA 0.393 53.451 53.050 0.012 0.000 0.696 16 N CB -1.275 37.227 38.487 0.024 0.000 0.979 16 N HN 0.537 nan 8.380 nan 0.000 0.550 17 L N 0.007 121.256 121.223 0.043 0.000 2.360 17 L HA 0.393 4.733 4.340 -0.000 0.000 0.271 17 L C 1.050 177.973 176.870 0.089 0.000 1.057 17 L CA -0.986 53.925 54.840 0.118 0.000 0.803 17 L CB 0.850 42.977 42.059 0.114 0.000 1.207 17 L HN 0.210 nan 8.230 nan 0.000 0.445 18 N N 1.595 120.362 118.700 0.113 0.000 2.429 18 N HA -0.058 4.682 4.740 -0.000 0.000 0.271 18 N C 0.595 176.087 175.510 -0.031 0.000 1.272 18 N CA 0.429 53.497 53.050 0.030 0.000 0.921 18 N CB 0.718 39.211 38.487 0.009 0.000 1.128 18 N HN 0.591 nan 8.380 nan 0.000 0.481 19 E N 2.291 122.480 120.200 -0.018 0.000 2.409 19 E HA -0.140 4.210 4.350 -0.000 0.000 0.198 19 E C 0.744 177.314 176.600 -0.049 0.000 1.024 19 E CA 0.802 57.186 56.400 -0.026 0.000 0.861 19 E CB 0.326 30.021 29.700 -0.008 0.000 0.788 19 E HN 0.422 nan 8.360 nan 0.000 0.521 20 K N 0.183 120.540 120.400 -0.071 0.000 2.305 20 K HA 0.030 4.350 4.320 -0.000 0.000 0.199 20 K C 0.312 176.834 176.600 -0.130 0.000 1.047 20 K CA 0.237 56.475 56.287 -0.081 0.000 0.976 20 K CB 0.326 32.784 32.500 -0.069 0.000 0.765 20 K HN 0.002 nan 8.250 nan 0.000 0.474 21 I N 2.734 123.175 120.570 -0.214 0.000 2.533 21 I HA -0.024 4.146 4.170 -0.000 0.000 0.284 21 I C 0.319 176.337 176.117 -0.165 0.000 1.109 21 I CA -0.144 60.977 61.300 -0.298 0.000 1.412 21 I CB 0.089 37.731 38.000 -0.598 0.000 1.396 21 I HN 0.069 nan 8.210 nan 0.000 0.543 22 K N 5.492 125.821 120.400 -0.119 0.000 2.414 22 K HA -0.033 4.287 4.320 -0.000 0.000 0.272 22 K C 1.213 177.789 176.600 -0.040 0.000 0.993 22 K CA -0.244 56.007 56.287 -0.060 0.000 0.964 22 K CB 1.131 33.607 32.500 -0.040 0.000 0.925 22 K HN 0.465 nan 8.250 nan 0.000 0.487 23 K N 2.811 123.203 120.400 -0.013 0.000 2.034 23 K HA -0.324 3.996 4.320 -0.000 0.000 0.214 23 K C 1.991 178.607 176.600 0.027 0.000 1.051 23 K CA 2.583 58.877 56.287 0.011 0.000 0.931 23 K CB -0.417 32.092 32.500 0.016 0.000 0.715 23 K HN 0.758 nan 8.250 nan 0.000 0.446 24 D N 0.528 120.941 120.400 0.021 0.000 2.104 24 D HA -0.238 4.402 4.640 -0.000 0.000 0.194 24 D C 1.862 178.191 176.300 0.048 0.000 0.994 24 D CA 1.729 55.747 54.000 0.031 0.000 0.830 24 D CB -0.525 40.287 40.800 0.019 0.000 0.959 24 D HN 0.628 nan 8.370 nan 0.000 0.452 25 E N -0.994 119.228 120.200 0.036 0.000 2.077 25 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 25 E C 2.208 178.879 176.600 0.118 0.000 0.989 25 E CA 0.853 57.291 56.400 0.063 0.000 0.800 25 E CB -0.099 29.614 29.700 0.022 0.000 0.746 25 E HN 0.413 nan 8.360 nan 0.000 0.452 26 L N 1.604 122.872 121.223 0.075 0.000 2.012 26 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 26 L C 1.999 179.022 176.870 0.255 0.000 1.073 26 L CA 1.945 56.889 54.840 0.173 0.000 0.748 26 L CB -0.283 41.832 42.059 0.094 0.000 0.891 26 L HN -0.021 nan 8.230 nan 0.000 0.431 27 K N -0.656 119.844 120.400 0.165 0.000 2.097 27 K HA -0.228 4.092 4.320 -0.000 0.000 0.206 27 K C 2.229 178.950 176.600 0.201 0.000 1.049 27 K CA 1.633 58.018 56.287 0.164 0.000 0.933 27 K CB -0.213 32.351 32.500 0.107 0.000 0.717 27 K HN 0.311 nan 8.250 nan 0.000 0.442 28 K N 0.822 121.327 120.400 0.174 0.000 2.025 28 K HA -0.100 4.220 4.320 -0.000 0.000 0.207 28 K C 2.173 178.915 176.600 0.237 0.000 1.049 28 K CA 1.610 57.996 56.287 0.165 0.000 0.933 28 K CB 0.080 32.644 32.500 0.108 0.000 0.714 28 K HN -0.015 nan 8.250 nan 0.000 0.438 29 S N 1.523 117.401 115.700 0.297 0.000 2.368 29 S HA -0.125 4.345 4.470 -0.000 0.000 0.225 29 S C 1.935 176.792 174.600 0.429 0.000 1.030 29 S CA 1.157 59.582 58.200 0.375 0.000 0.999 29 S CB -0.299 63.184 63.200 0.472 0.000 0.844 29 S HN 0.238 nan 8.310 nan 0.000 0.459 30 L N 0.932 122.429 121.223 0.455 0.000 2.012 30 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 30 L C 2.713 179.759 176.870 0.295 0.000 1.073 30 L CA 1.635 56.655 54.840 0.300 0.000 0.748 30 L CB -0.722 41.480 42.059 0.237 0.000 0.891 30 L HN 0.436 nan 8.230 nan 0.000 0.431 31 H N 0.278 119.455 119.070 0.179 0.000 2.353 31 H HA -0.148 4.408 4.556 -0.000 0.000 0.300 31 H C 2.118 177.520 175.328 0.123 0.000 1.090 31 H CA 1.667 57.796 56.048 0.135 0.000 1.327 31 H CB 0.267 30.080 29.762 0.084 0.000 1.383 31 H HN 0.337 nan 8.280 nan 0.000 0.508 32 A N 0.413 123.392 122.820 0.265 0.000 1.933 32 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 32 A C 2.467 180.068 177.584 0.029 0.000 1.175 32 A CA 1.466 53.596 52.037 0.156 0.000 0.628 32 A CB -0.490 18.586 19.000 0.128 0.000 0.814 32 A HN 0.341 nan 8.150 nan 0.000 0.444 33 I N -2.345 118.198 120.570 -0.046 0.000 2.716 33 I HA 0.018 4.188 4.170 -0.000 0.000 0.259 33 I C 1.364 177.276 176.117 -0.342 0.000 1.172 33 I CA 0.915 62.029 61.300 -0.310 0.000 1.478 33 I CB -0.181 37.459 38.000 -0.601 0.000 1.104 33 I HN 0.300 nan 8.210 nan 0.000 0.439 34 F N -0.873 119.100 119.950 0.039 0.000 2.721 34 F HA 0.112 4.639 4.527 0.000 0.000 0.301 34 F C 2.424 178.366 175.800 0.237 0.000 1.096 34 F CA 0.154 58.331 58.000 0.294 0.000 1.308 34 F CB -0.552 38.591 39.000 0.238 0.000 1.086 34 F HN -0.169 nan 8.300 nan 0.000 0.587 35 S N 0.929 116.699 115.700 0.118 0.000 2.380 35 S HA -0.284 4.186 4.470 -0.000 0.000 0.229 35 S C 2.176 176.789 174.600 0.022 0.000 1.043 35 S CA 1.903 60.124 58.200 0.034 0.000 1.038 35 S CB -0.416 62.806 63.200 0.037 0.000 0.872 35 S HN 0.524 nan 8.310 nan 0.000 0.456 36 R N 0.393 120.791 120.500 -0.171 0.000 2.193 36 R HA -0.032 4.308 4.340 -0.000 0.000 0.229 36 R C 1.348 177.429 176.300 -0.366 0.000 1.110 36 R CA 1.517 57.418 56.100 -0.331 0.000 0.988 36 R CB -0.761 29.222 30.300 -0.527 0.000 0.871 36 R HN 0.363 nan 8.270 nan 0.000 0.458 37 F N 0.881 120.868 119.950 0.061 0.000 2.558 37 F HA 0.318 4.845 4.527 -0.000 0.000 0.298 37 F C 1.378 177.148 175.800 -0.049 0.000 1.119 37 F CA 0.861 58.838 58.000 -0.038 0.000 1.451 37 F CB 0.240 39.152 39.000 -0.147 0.000 1.091 37 F HN 0.372 nan 8.300 nan 0.000 0.563 38 G N -0.616 108.324 108.800 0.233 0.000 2.356 38 G HA2 0.071 4.031 3.960 -0.000 0.000 0.300 38 G HA3 0.071 4.031 3.960 -0.000 0.000 0.300 38 G C -1.672 173.420 174.900 0.321 0.000 1.331 38 G CA -1.146 44.086 45.100 0.221 0.000 0.905 38 G HN -0.059 nan 8.290 nan 0.000 0.587 39 Q N -0.410 119.535 119.800 0.241 0.000 2.311 39 Q HA 0.400 4.740 4.340 -0.000 0.000 0.272 39 Q C -0.153 175.962 176.000 0.192 0.000 1.012 39 Q CA 0.092 56.008 55.803 0.189 0.000 0.891 39 Q CB 0.362 29.183 28.738 0.139 0.000 1.201 39 Q HN 0.400 nan 8.270 nan 0.000 0.391 40 I N 5.891 126.489 120.570 0.047 0.000 2.312 40 I HA 0.012 4.182 4.170 -0.000 0.000 0.290 40 I C 0.847 176.951 176.117 -0.022 0.000 1.008 40 I CA -0.274 60.941 61.300 -0.140 0.000 1.226 40 I CB 1.076 38.878 38.000 -0.331 0.000 1.371 40 I HN 0.733 nan 8.210 nan 0.000 0.468 41 L N 4.161 125.365 121.223 -0.031 0.000 2.131 41 L HA 0.103 4.443 4.340 -0.000 0.000 0.206 41 L C 0.428 177.299 176.870 0.001 0.000 1.087 41 L CA 1.103 55.947 54.840 0.007 0.000 0.767 41 L CB -0.156 41.909 42.059 0.010 0.000 0.917 41 L HN 0.659 nan 8.230 nan 0.000 0.441 42 D N -1.853 118.527 120.400 -0.033 0.000 2.694 42 D HA 0.435 5.075 4.640 -0.000 0.000 0.260 42 D C -1.500 174.778 176.300 -0.037 0.000 1.250 42 D CA -0.425 53.569 54.000 -0.010 0.000 0.763 42 D CB 1.969 42.764 40.800 -0.007 0.000 1.311 42 D HN -0.183 nan 8.370 nan 0.000 0.420 43 I N 1.830 122.404 120.570 0.007 0.000 2.512 43 I HA 0.349 4.519 4.170 -0.000 0.000 0.287 43 I C -0.716 175.430 176.117 0.048 0.000 1.069 43 I CA -0.643 60.662 61.300 0.009 0.000 1.056 43 I CB 1.838 39.859 38.000 0.034 0.000 1.229 43 I HN 0.167 nan 8.210 nan 0.000 0.429 44 L N 6.814 128.089 121.223 0.086 0.000 2.322 44 L HA 0.763 5.103 4.340 -0.000 0.000 0.281 44 L C -0.840 176.115 176.870 0.142 0.000 1.014 44 L CA -0.974 53.928 54.840 0.104 0.000 0.815 44 L CB 2.068 44.182 42.059 0.091 0.000 1.247 44 L HN 0.252 nan 8.230 nan 0.000 0.421 45 V N 1.627 121.602 119.914 0.102 0.000 2.777 45 V HA 0.471 4.591 4.120 -0.000 0.000 0.306 45 V C -0.671 175.467 176.094 0.074 0.000 1.112 45 V CA -0.351 62.004 62.300 0.093 0.000 0.917 45 V CB 2.313 34.178 31.823 0.070 0.000 1.018 45 V HN 0.834 nan 8.190 nan 0.000 0.426 46 S N 3.897 119.644 115.700 0.078 0.000 2.548 46 S HA 0.592 5.062 4.470 -0.000 0.000 0.286 46 S C 0.079 174.707 174.600 0.047 0.000 1.098 46 S CA -0.758 57.477 58.200 0.057 0.000 0.930 46 S CB 1.998 65.235 63.200 0.062 0.000 1.070 46 S HN 0.690 nan 8.310 nan 0.000 0.480 47 R N 1.746 122.266 120.500 0.032 0.000 2.466 47 R HA 0.167 4.507 4.340 -0.000 0.000 0.279 47 R C 0.719 177.033 176.300 0.024 0.000 0.976 47 R CA -0.029 56.084 56.100 0.023 0.000 1.081 47 R CB 0.216 30.522 30.300 0.010 0.000 1.215 47 R HN 0.753 nan 8.270 nan 0.000 0.546 48 S N 0.145 115.864 115.700 0.032 0.000 2.596 48 S HA -0.020 4.449 4.470 -0.000 0.000 0.260 48 S C 1.418 176.038 174.600 0.032 0.000 1.336 48 S CA -0.619 57.599 58.200 0.030 0.000 0.993 48 S CB 0.900 64.120 63.200 0.034 0.000 0.923 48 S HN 0.193 nan 8.310 nan 0.000 0.567 49 L N 0.853 122.093 121.223 0.028 0.000 2.021 49 L HA -0.116 4.224 4.340 -0.000 0.000 0.215 49 L C 2.187 179.080 176.870 0.038 0.000 1.074 49 L CA 1.974 56.831 54.840 0.029 0.000 0.760 49 L CB -0.772 41.302 42.059 0.024 0.000 0.889 49 L HN 0.684 nan 8.230 nan 0.000 0.433 50 K N -1.397 119.031 120.400 0.047 0.000 2.314 50 K HA 0.107 4.427 4.320 -0.000 0.000 0.198 50 K C 1.719 178.371 176.600 0.088 0.000 1.045 50 K CA 0.722 57.047 56.287 0.062 0.000 0.988 50 K CB -0.051 32.485 32.500 0.061 0.000 0.783 50 K HN 0.357 nan 8.250 nan 0.000 0.484 51 M N 0.791 120.444 119.600 0.088 0.000 2.461 51 M HA 0.065 4.545 4.480 -0.000 0.000 0.255 51 M C 0.536 176.883 176.300 0.078 0.000 1.137 51 M CA 0.134 55.504 55.300 0.117 0.000 1.086 51 M CB -0.403 32.278 32.600 0.134 0.000 1.356 51 M HN 0.046 nan 8.290 nan 0.000 0.487 52 R N 0.632 121.164 120.500 0.052 0.000 2.697 52 R HA 0.289 4.629 4.340 -0.000 0.000 0.265 52 R C 0.964 177.275 176.300 0.018 0.000 1.009 52 R CA 0.991 57.109 56.100 0.030 0.000 1.099 52 R CB -0.372 29.941 30.300 0.022 0.000 0.965 52 R HN 0.372 nan 8.270 nan 0.000 0.428 53 G N 0.841 109.643 108.800 0.003 0.000 2.184 53 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.264 53 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.264 53 G C -0.342 174.520 174.900 -0.063 0.000 0.975 53 G CA 0.683 45.778 45.100 -0.009 0.000 0.642 53 G HN 0.700 nan 8.290 nan 0.000 0.536 54 Q N -0.830 118.917 119.800 -0.087 0.000 2.451 54 Q HA 0.841 5.180 4.340 -0.000 0.000 0.281 54 Q C -0.328 175.544 176.000 -0.213 0.000 1.099 54 Q CA -0.272 55.379 55.803 -0.252 0.000 0.806 54 Q CB 2.448 31.026 28.738 -0.267 0.000 1.419 54 Q HN 1.200 nan 8.270 nan 0.000 0.427 55 A N 0.897 123.477 122.820 -0.400 0.000 2.574 55 A HA 0.775 5.095 4.320 -0.000 0.000 0.297 55 A C -1.933 175.400 177.584 -0.419 0.000 1.062 55 A CA -0.571 51.326 52.037 -0.234 0.000 0.686 55 A CB 1.033 19.956 19.000 -0.129 0.000 1.285 55 A HN 0.542 nan 8.150 nan 0.000 0.403 56 F N 1.297 121.197 119.950 -0.084 0.000 2.403 56 F HA 0.508 5.035 4.527 0.000 0.000 0.355 56 F C 0.022 175.739 175.800 -0.137 0.000 1.119 56 F CA -0.583 57.377 58.000 -0.066 0.000 1.007 56 F CB 2.254 41.260 39.000 0.010 0.000 1.194 56 F HN 0.258 nan 8.300 nan 0.000 0.443 57 V N 5.743 125.592 119.914 -0.110 0.000 2.311 57 V HA 0.331 4.451 4.120 -0.000 0.000 0.275 57 V C 0.165 176.087 176.094 -0.287 0.000 1.022 57 V CA -0.612 61.502 62.300 -0.310 0.000 0.830 57 V CB 0.930 32.373 31.823 -0.634 0.000 1.012 57 V HN 0.511 nan 8.190 nan 0.000 0.452 58 I N 5.760 126.201 120.570 -0.215 0.000 2.312 58 I HA 0.356 4.526 4.170 -0.000 0.000 0.291 58 I C -0.282 175.722 176.117 -0.188 0.000 1.031 58 I CA 0.019 61.261 61.300 -0.098 0.000 1.293 58 I CB 0.448 38.436 38.000 -0.019 0.000 1.403 58 I HN 0.351 nan 8.210 nan 0.000 0.484 59 F N 5.330 125.325 119.950 0.076 0.000 2.377 59 F HA 0.280 4.807 4.527 -0.000 0.000 0.328 59 F C 1.543 177.439 175.800 0.161 0.000 1.094 59 F CA -0.407 57.645 58.000 0.085 0.000 1.093 59 F CB 1.135 40.171 39.000 0.059 0.000 1.214 59 F HN 0.425 nan 8.300 nan 0.000 0.518 60 K N 0.272 120.880 120.400 0.347 0.000 2.148 60 K HA -0.040 4.280 4.320 -0.000 0.000 0.204 60 K C -0.238 176.568 176.600 0.343 0.000 1.050 60 K CA 1.228 57.679 56.287 0.273 0.000 0.942 60 K CB 0.240 32.851 32.500 0.186 0.000 0.724 60 K HN 0.478 nan 8.250 nan 0.000 0.446 61 E N 0.576 120.929 120.200 0.255 0.000 2.210 61 E HA 0.066 4.416 4.350 -0.000 0.000 0.266 61 E C 0.850 177.396 176.600 -0.090 0.000 0.883 61 E CA -0.271 56.173 56.400 0.074 0.000 0.761 61 E CB 2.200 31.927 29.700 0.045 0.000 1.156 61 E HN -0.184 nan 8.360 nan 0.000 0.412 62 V N 2.152 121.850 119.914 -0.359 0.000 2.324 62 V HA -0.315 3.805 4.120 -0.000 0.000 0.250 62 V C 2.322 178.317 176.094 -0.164 0.000 1.060 62 V CA 2.621 64.720 62.300 -0.336 0.000 1.042 62 V CB -0.787 30.795 31.823 -0.402 0.000 0.650 62 V HN 0.742 nan 8.190 nan 0.000 0.450 63 S N -0.281 115.339 115.700 -0.134 0.000 2.400 63 S HA -0.227 4.243 4.470 -0.000 0.000 0.232 63 S C 1.986 176.499 174.600 -0.145 0.000 1.025 63 S CA 1.830 59.971 58.200 -0.099 0.000 0.993 63 S CB -0.561 62.600 63.200 -0.064 0.000 0.808 63 S HN 0.545 nan 8.310 nan 0.000 0.478 64 S N 2.141 117.709 115.700 -0.220 0.000 2.387 64 S HA 0.234 4.704 4.470 -0.000 0.000 0.226 64 S C 2.360 176.468 174.600 -0.821 0.000 1.026 64 S CA 0.766 58.690 58.200 -0.461 0.000 0.972 64 S CB -0.747 62.155 63.200 -0.495 0.000 0.814 64 S HN 0.779 nan 8.310 nan 0.000 0.477 65 A N 1.591 124.076 122.820 -0.559 0.000 1.908 65 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 65 A C 2.314 179.782 177.584 -0.193 0.000 1.181 65 A CA 2.143 54.013 52.037 -0.277 0.000 0.627 65 A CB -1.382 17.711 19.000 0.155 0.000 0.818 65 A HN 0.474 nan 8.150 nan 0.000 0.445 66 T N 0.730 115.252 114.554 -0.054 0.000 2.708 66 T HA -0.132 4.218 4.350 -0.000 0.000 0.266 66 T C 1.840 176.445 174.700 -0.159 0.000 1.037 66 T CA 1.455 63.553 62.100 -0.003 0.000 1.146 66 T CB -0.417 68.499 68.868 0.079 0.000 0.865 66 T HN 0.504 nan 8.240 nan 0.000 0.435 67 N N 1.463 120.045 118.700 -0.197 0.000 2.166 67 N HA 0.008 4.748 4.740 -0.000 0.000 0.186 67 N C 2.134 177.355 175.510 -0.481 0.000 1.019 67 N CA 1.228 54.163 53.050 -0.192 0.000 0.856 67 N CB -0.507 37.964 38.487 -0.028 0.000 0.993 67 N HN 0.419 nan 8.380 nan 0.000 0.426 68 A N 1.486 123.812 122.820 -0.824 0.000 1.902 68 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 68 A C 2.325 179.577 177.584 -0.553 0.000 1.181 68 A CA 0.861 52.129 52.037 -1.282 0.000 0.623 68 A CB -0.727 17.770 19.000 -0.839 0.000 0.818 68 A HN 0.298 nan 8.150 nan 0.000 0.443 69 L N -0.760 120.236 121.223 -0.379 0.000 2.027 69 L HA -0.176 4.164 4.340 -0.000 0.000 0.206 69 L C 2.711 179.454 176.870 -0.211 0.000 1.074 69 L CA 1.627 56.298 54.840 -0.282 0.000 0.745 69 L CB -0.286 41.522 42.059 -0.417 0.000 0.898 69 L HN 0.334 nan 8.230 nan 0.000 0.433 70 R N -0.677 119.704 120.500 -0.198 0.000 2.073 70 R HA -0.104 4.236 4.340 -0.000 0.000 0.234 70 R C 2.298 178.552 176.300 -0.078 0.000 1.134 70 R CA 1.708 57.740 56.100 -0.114 0.000 0.952 70 R CB -0.446 29.807 30.300 -0.079 0.000 0.850 70 R HN 0.372 nan 8.270 nan 0.000 0.433 71 S N 0.277 115.914 115.700 -0.104 0.000 2.406 71 S HA 0.018 4.488 4.470 -0.000 0.000 0.228 71 S C 1.598 176.211 174.600 0.023 0.000 1.020 71 S CA 0.924 59.120 58.200 -0.006 0.000 0.965 71 S CB 0.151 63.412 63.200 0.101 0.000 0.798 71 S HN 0.192 nan 8.310 nan 0.000 0.488 72 M N 0.880 120.444 119.600 -0.061 0.000 2.371 72 M HA 0.289 4.769 4.480 -0.000 0.000 0.246 72 M C 0.384 176.721 176.300 0.062 0.000 1.103 72 M CA 0.051 55.348 55.300 -0.004 0.000 1.010 72 M CB -1.049 31.458 32.600 -0.155 0.000 1.457 72 M HN 0.162 nan 8.290 nan 0.000 0.486 73 Q N 1.385 121.197 119.800 0.021 0.000 2.247 73 Q HA 0.324 4.664 4.340 -0.000 0.000 0.288 73 Q C 1.157 177.193 176.000 0.059 0.000 1.079 73 Q CA 1.671 57.486 55.803 0.020 0.000 0.932 73 Q CB 0.054 28.783 28.738 -0.014 0.000 1.133 73 Q HN 0.683 nan 8.270 nan 0.000 0.377 74 G N 3.628 112.469 108.800 0.068 0.000 2.162 74 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.260 74 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.260 74 G C -0.121 174.842 174.900 0.105 0.000 0.976 74 G CA 0.042 45.183 45.100 0.069 0.000 0.655 74 G HN 0.662 nan 8.290 nan 0.000 0.533 75 F N 3.697 123.644 119.950 -0.005 0.000 2.608 75 F HA 0.429 4.956 4.527 0.000 0.000 0.380 75 F C -1.144 174.687 175.800 0.051 0.000 1.083 75 F CA -1.494 56.507 58.000 0.002 0.000 1.266 75 F CB 0.655 39.628 39.000 -0.046 0.000 1.076 75 F HN 0.030 nan 8.300 nan 0.000 0.574 76 P HA 0.036 nan 4.420 nan 0.000 0.269 76 P C -1.155 176.251 177.300 0.176 0.000 1.252 76 P CA 0.292 63.341 63.100 -0.086 0.000 0.780 76 P CB 0.166 31.721 31.700 -0.242 0.000 0.829 77 F N 5.582 125.607 119.950 0.126 0.000 2.496 77 F HA 0.303 4.830 4.527 0.000 0.000 0.341 77 F C -0.242 175.660 175.800 0.168 0.000 1.134 77 F CA -0.778 57.315 58.000 0.154 0.000 0.968 77 F CB 0.612 39.760 39.000 0.247 0.000 1.205 77 F HN 0.206 nan 8.300 nan 0.000 0.436 78 Y N 4.733 124.902 120.300 -0.218 0.000 3.168 78 Y HA -0.281 4.269 4.550 -0.000 0.000 0.207 78 Y C 0.740 176.608 175.900 -0.053 0.000 1.280 78 Y CA 1.042 59.029 58.100 -0.189 0.000 1.235 78 Y CB -1.964 36.340 38.460 -0.261 0.000 1.370 78 Y HN 0.723 nan 8.280 nan 0.000 0.537 79 D N -2.000 118.437 120.400 0.061 0.000 3.079 79 D HA -0.215 4.425 4.640 -0.000 0.000 0.214 79 D C 0.006 176.347 176.300 0.069 0.000 1.145 79 D CA 1.663 55.692 54.000 0.049 0.000 0.958 79 D CB -0.726 40.100 40.800 0.043 0.000 1.117 79 D HN 0.631 nan 8.370 nan 0.000 0.416 80 K N 0.005 120.475 120.400 0.116 0.000 2.482 80 K HA 0.404 4.724 4.320 -0.000 0.000 0.251 80 K C -2.719 173.965 176.600 0.139 0.000 0.936 80 K CA -1.751 54.604 56.287 0.114 0.000 0.791 80 K CB 2.958 35.534 32.500 0.126 0.000 1.213 80 K HN -0.196 nan 8.250 nan 0.000 0.428 81 P HA 0.054 nan 4.420 nan 0.000 0.276 81 P C -0.552 176.811 177.300 0.105 0.000 1.253 81 P CA 0.014 63.167 63.100 0.088 0.000 0.766 81 P CB 0.571 32.298 31.700 0.044 0.000 0.845 82 M N 3.553 123.238 119.600 0.140 0.000 2.238 82 M HA 0.086 4.566 4.480 -0.000 0.000 0.350 82 M C 1.037 177.364 176.300 0.045 0.000 1.321 82 M CA 0.597 55.956 55.300 0.099 0.000 1.097 82 M CB 0.373 33.033 32.600 0.100 0.000 1.713 82 M HN 0.244 nan 8.290 nan 0.000 0.455 83 R N 4.598 125.100 120.500 0.004 0.000 2.393 83 R HA 0.695 5.035 4.340 -0.000 0.000 0.310 83 R C -1.526 174.741 176.300 -0.055 0.000 0.968 83 R CA -0.411 55.682 56.100 -0.012 0.000 0.867 83 R CB 0.873 31.172 30.300 -0.002 0.000 1.124 83 R HN 0.713 nan 8.270 nan 0.000 0.450 84 I N 3.523 124.061 120.570 -0.053 0.000 2.582 84 I HA 0.339 4.509 4.170 -0.000 0.000 0.292 84 I C -0.634 175.424 176.117 -0.098 0.000 1.066 84 I CA -0.856 60.387 61.300 -0.095 0.000 1.053 84 I CB 2.384 40.316 38.000 -0.113 0.000 1.241 84 I HN 0.540 nan 8.210 nan 0.000 0.421 85 Q N 3.395 123.154 119.800 -0.068 0.000 2.544 85 Q HA 0.516 4.856 4.340 -0.000 0.000 0.291 85 Q C -1.654 174.303 176.000 -0.073 0.000 1.068 85 Q CA -1.015 54.744 55.803 -0.072 0.000 0.785 85 Q CB 2.546 31.323 28.738 0.064 0.000 1.481 85 Q HN 0.348 nan 8.270 nan 0.000 0.430 86 Y N 0.639 120.962 120.300 0.038 0.000 2.326 86 Y HA 0.377 4.927 4.550 0.000 0.000 0.333 86 Y C 0.563 176.508 175.900 0.074 0.000 1.240 86 Y CA -0.226 57.901 58.100 0.046 0.000 1.365 86 Y CB 0.607 39.081 38.460 0.025 0.000 1.289 86 Y HN 0.668 nan 8.280 nan 0.000 0.548 87 A N 2.729 125.723 122.820 0.290 0.000 2.407 87 A HA 0.187 4.507 4.320 -0.000 0.000 0.248 87 A C 1.160 178.835 177.584 0.152 0.000 1.082 87 A CA -0.499 51.683 52.037 0.241 0.000 0.785 87 A CB 0.312 19.519 19.000 0.345 0.000 1.020 87 A HN 0.971 nan 8.150 nan 0.000 0.489 88 K N -0.297 120.150 120.400 0.078 0.000 2.147 88 K HA -0.050 4.270 4.320 -0.000 0.000 0.205 88 K C 0.783 177.407 176.600 0.039 0.000 1.049 88 K CA 1.772 58.081 56.287 0.038 0.000 0.936 88 K CB -0.130 32.365 32.500 -0.009 0.000 0.722 88 K HN 0.928 nan 8.250 nan 0.000 0.446 89 T N -2.010 112.574 114.554 0.050 0.000 2.901 89 T HA 0.266 4.616 4.350 -0.000 0.000 0.293 89 T C -0.840 173.885 174.700 0.041 0.000 1.084 89 T CA -1.257 60.860 62.100 0.029 0.000 1.008 89 T CB 1.801 70.670 68.868 0.002 0.000 1.170 89 T HN -0.233 nan 8.240 nan 0.000 0.509 90 D N 1.627 122.041 120.400 0.023 0.000 2.399 90 D HA 0.351 4.991 4.640 -0.000 0.000 0.241 90 D C 0.260 176.550 176.300 -0.016 0.000 1.133 90 D CA 0.182 54.194 54.000 0.020 0.000 0.890 90 D CB 0.945 41.744 40.800 -0.002 0.000 1.201 90 D HN 0.530 nan 8.370 nan 0.000 0.432 91 S N 1.164 116.853 115.700 -0.019 0.000 2.592 91 S HA 0.019 4.489 4.470 -0.000 0.000 0.271 91 S C 0.947 175.504 174.600 -0.072 0.000 1.326 91 S CA -0.797 57.361 58.200 -0.070 0.000 1.024 91 S CB 0.920 64.087 63.200 -0.055 0.000 0.921 91 S HN 0.327 nan 8.310 nan 0.000 0.527 92 D N 1.989 122.338 120.400 -0.084 0.000 2.126 92 D HA -0.184 4.456 4.640 -0.000 0.000 0.190 92 D C 1.896 178.159 176.300 -0.062 0.000 1.001 92 D CA 1.606 55.565 54.000 -0.068 0.000 0.841 92 D CB -0.495 40.265 40.800 -0.067 0.000 0.949 92 D HN 0.720 nan 8.370 nan 0.000 0.446 93 I N -1.732 118.801 120.570 -0.061 0.000 2.335 93 I HA -0.210 3.960 4.170 -0.000 0.000 0.251 93 I C 1.953 178.024 176.117 -0.077 0.000 1.129 93 I CA 1.148 62.413 61.300 -0.057 0.000 1.402 93 I CB -0.243 37.729 38.000 -0.047 0.000 1.069 93 I HN -0.107 nan 8.210 nan 0.000 0.424 94 I N 1.946 122.456 120.570 -0.100 0.000 2.406 94 I HA -0.076 4.094 4.170 -0.000 0.000 0.249 94 I C 2.993 179.033 176.117 -0.128 0.000 1.122 94 I CA 1.435 62.635 61.300 -0.168 0.000 1.431 94 I CB -1.421 36.439 38.000 -0.234 0.000 1.087 94 I HN 0.335 nan 8.210 nan 0.000 0.424 95 A N 0.806 123.576 122.820 -0.084 0.000 1.873 95 A HA -0.184 4.136 4.320 -0.000 0.000 0.215 95 A C 2.160 179.713 177.584 -0.051 0.000 1.186 95 A CA 1.403 53.404 52.037 -0.059 0.000 0.616 95 A CB -0.422 18.551 19.000 -0.046 0.000 0.823 95 A HN 0.192 nan 8.150 nan 0.000 0.442 96 K N -0.878 119.493 120.400 -0.049 0.000 2.555 96 K HA 0.184 4.504 4.320 -0.000 0.000 0.193 96 K C 0.887 177.464 176.600 -0.039 0.000 1.032 96 K CA 0.001 56.265 56.287 -0.039 0.000 1.004 96 K CB -0.286 32.192 32.500 -0.036 0.000 0.804 96 K HN 0.663 nan 8.250 nan 0.000 0.496 97 M N 0.000 119.569 119.600 -0.051 0.000 2.572 97 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 97 M CA 0.000 55.270 55.300 -0.049 0.000 0.988 97 M CB 0.000 32.555 32.600 -0.075 0.000 1.302 97 M HN 0.000 nan 8.290 nan 0.000 0.411