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 3dvg_1_Y DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQRESTLHLV LRLRGG 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 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.236 176.300 -0.107 0.000 0.000 1 M CA 0.000 55.258 55.300 -0.071 0.000 0.000 1 M CB 0.000 32.562 32.600 -0.064 0.000 0.000 2 Q N 1.877 121.594 119.800 -0.138 0.000 2.353 2 Q HA 0.872 5.212 4.340 0.000 0.000 0.268 2 Q C -1.701 174.112 176.000 -0.311 0.000 1.045 2 Q CA -0.858 54.803 55.803 -0.235 0.000 0.811 2 Q CB 2.545 31.127 28.738 -0.260 0.000 1.305 2 Q HN 0.709 nan 8.270 nan 0.000 0.447 3 I N -1.227 119.107 120.570 -0.394 0.000 3.042 3 I HA 0.632 4.802 4.170 0.000 0.000 0.310 3 I C -1.353 174.438 176.117 -0.543 0.000 1.117 3 I CA -1.201 59.874 61.300 -0.376 0.000 1.003 3 I CB 1.907 39.781 38.000 -0.210 0.000 1.228 3 I HN 0.406 nan 8.210 nan 0.000 0.443 4 F N 2.502 122.412 119.950 -0.067 0.000 2.482 4 F HA 0.638 5.165 4.527 0.000 0.000 0.331 4 F C -0.224 175.531 175.800 -0.075 0.000 1.115 4 F CA -0.990 56.976 58.000 -0.057 0.000 0.955 4 F CB 2.129 41.103 39.000 -0.044 0.000 1.136 4 F HN 0.098 nan 8.300 nan 0.000 0.452 5 V N 3.346 123.322 119.914 0.104 0.000 2.370 5 V HA 0.358 4.478 4.120 0.000 0.000 0.283 5 V C -0.217 175.910 176.094 0.055 0.000 1.023 5 V CA -1.064 61.260 62.300 0.039 0.000 0.857 5 V CB 1.365 33.194 31.823 0.011 0.000 0.985 5 V HN 0.646 nan 8.190 nan 0.000 0.443 6 K N 2.966 123.384 120.400 0.030 0.000 2.185 6 K HA 0.555 4.875 4.320 0.000 0.000 0.269 6 K C 0.618 177.264 176.600 0.078 0.000 0.987 6 K CA -0.355 55.965 56.287 0.055 0.000 0.865 6 K CB 1.661 34.196 32.500 0.057 0.000 1.090 6 K HN 0.934 nan 8.250 nan 0.000 0.450 7 T N 0.488 115.081 114.554 0.065 0.000 3.753 7 T HA 0.240 4.590 4.350 0.000 0.000 0.299 7 T C 1.186 175.923 174.700 0.060 0.000 1.202 7 T CA -0.365 61.769 62.100 0.057 0.000 0.945 7 T CB 0.069 68.960 68.868 0.039 0.000 2.279 7 T HN 0.547 nan 8.240 nan 0.000 0.509 8 L N 0.134 121.381 121.223 0.040 0.000 2.948 8 L HA 0.205 4.545 4.340 0.000 0.000 0.259 8 L C 2.558 179.441 176.870 0.023 0.000 1.136 8 L CA 0.387 55.246 54.840 0.031 0.000 0.959 8 L CB 0.186 42.258 42.059 0.022 0.000 1.370 8 L HN 0.824 nan 8.230 nan 0.000 0.552 9 T N -3.134 111.433 114.554 0.022 0.000 3.055 9 T HA 0.134 4.484 4.350 0.000 0.000 0.265 9 T C 1.560 176.270 174.700 0.016 0.000 1.111 9 T CA 0.833 62.943 62.100 0.016 0.000 1.118 9 T CB 0.329 69.206 68.868 0.015 0.000 0.909 9 T HN 0.408 nan 8.240 nan 0.000 0.501 10 G N 1.353 110.166 108.800 0.022 0.000 2.176 10 G HA2 -0.250 3.710 3.960 0.000 0.000 0.232 10 G HA3 -0.250 3.710 3.960 0.000 0.000 0.232 10 G C 0.112 175.022 174.900 0.018 0.000 0.986 10 G CA 0.027 45.138 45.100 0.019 0.000 0.643 10 G HN 0.656 nan 8.290 nan 0.000 0.522 11 K N 2.327 122.740 120.400 0.022 0.000 2.111 11 K HA 0.393 4.713 4.320 0.000 0.000 0.249 11 K C 0.235 176.855 176.600 0.034 0.000 1.157 11 K CA 0.087 56.388 56.287 0.023 0.000 1.048 11 K CB -0.363 32.150 32.500 0.021 0.000 1.498 11 K HN 0.210 nan 8.250 nan 0.000 0.344 12 T N 4.501 119.076 114.554 0.034 0.000 2.870 12 T HA 0.180 4.530 4.350 0.000 0.000 0.300 12 T C 0.442 175.197 174.700 0.091 0.000 0.989 12 T CA -0.343 61.791 62.100 0.057 0.000 1.139 12 T CB 0.185 69.069 68.868 0.027 0.000 0.920 12 T HN 0.534 nan 8.240 nan 0.000 0.537 13 I N 0.272 120.907 120.570 0.108 0.000 2.562 13 I HA 0.680 4.850 4.170 0.000 0.000 0.301 13 I C 0.472 176.666 176.117 0.127 0.000 1.003 13 I CA -0.981 60.378 61.300 0.100 0.000 1.127 13 I CB 1.919 39.948 38.000 0.048 0.000 1.304 13 I HN 0.571 nan 8.210 nan 0.000 0.446 14 T N 3.282 117.885 114.554 0.083 0.000 2.849 14 T HA 0.713 5.063 4.350 0.000 0.000 0.284 14 T C -0.486 174.148 174.700 -0.110 0.000 1.004 14 T CA -0.546 61.523 62.100 -0.053 0.000 1.021 14 T CB 1.624 70.468 68.868 -0.040 0.000 1.013 14 T HN 0.617 nan 8.240 nan 0.000 0.527 15 L N -0.187 120.911 121.223 -0.207 0.000 2.671 15 L HA 0.527 4.867 4.340 0.000 0.000 0.259 15 L C -1.481 175.286 176.870 -0.171 0.000 1.021 15 L CA -0.447 54.301 54.840 -0.153 0.000 0.871 15 L CB 2.450 44.430 42.059 -0.131 0.000 1.472 15 L HN 0.913 nan 8.230 nan 0.000 0.410 16 E N 1.583 121.712 120.200 -0.118 0.000 2.260 16 E HA 0.725 5.075 4.350 0.000 0.000 0.266 16 E C -1.585 174.966 176.600 -0.082 0.000 0.887 16 E CA -0.560 55.777 56.400 -0.105 0.000 0.777 16 E CB 2.504 32.155 29.700 -0.083 0.000 1.205 16 E HN 0.426 nan 8.360 nan 0.000 0.414 17 V N -0.463 119.401 119.914 -0.083 0.000 3.206 17 V HA 0.533 4.653 4.120 0.000 0.000 0.305 17 V C -0.715 175.344 176.094 -0.058 0.000 1.257 17 V CA -1.199 61.062 62.300 -0.066 0.000 1.057 17 V CB 2.183 33.964 31.823 -0.069 0.000 1.075 17 V HN 0.441 nan 8.190 nan 0.000 0.443 18 E N 0.896 121.069 120.200 -0.045 0.000 2.227 18 E HA 0.451 4.801 4.350 0.000 0.000 0.268 18 E C -2.261 174.318 176.600 -0.036 0.000 0.990 18 E CA -2.091 54.286 56.400 -0.037 0.000 0.856 18 E CB 1.635 31.318 29.700 -0.028 0.000 1.159 18 E HN 0.437 nan 8.360 nan 0.000 0.401 19 P HA -0.138 nan 4.420 nan 0.000 0.218 19 P C 1.183 178.471 177.300 -0.021 0.000 1.149 19 P CA 1.426 64.510 63.100 -0.027 0.000 0.817 19 P CB 0.157 31.845 31.700 -0.022 0.000 0.785 20 S N -2.362 113.326 115.700 -0.020 0.000 2.561 20 S HA -0.021 4.450 4.470 0.000 0.000 0.225 20 S C 0.719 175.310 174.600 -0.014 0.000 0.977 20 S CA 0.123 58.313 58.200 -0.017 0.000 0.926 20 S CB -0.943 62.248 63.200 -0.016 0.000 0.769 20 S HN 0.045 nan 8.310 nan 0.000 0.533 21 D N 3.913 124.303 120.400 -0.016 0.000 2.417 21 D HA 0.162 4.802 4.640 0.000 0.000 0.250 21 D C 0.656 176.955 176.300 -0.003 0.000 1.166 21 D CA 0.481 54.473 54.000 -0.013 0.000 0.881 21 D CB 1.378 42.165 40.800 -0.022 0.000 1.164 21 D HN 0.496 nan 8.370 nan 0.000 0.467 22 T N -0.171 114.384 114.554 0.002 0.000 2.813 22 T HA 0.131 4.481 4.350 0.000 0.000 0.297 22 T C 1.921 176.636 174.700 0.026 0.000 1.036 22 T CA -0.860 61.249 62.100 0.016 0.000 1.044 22 T CB 0.946 69.822 68.868 0.013 0.000 0.993 22 T HN 0.162 nan 8.240 nan 0.000 0.535 23 I N 0.390 120.991 120.570 0.051 0.000 2.315 23 I HA -0.096 4.074 4.170 0.000 0.000 0.248 23 I C 2.639 178.773 176.117 0.028 0.000 1.117 23 I CA 1.457 62.789 61.300 0.053 0.000 1.404 23 I CB -1.234 36.825 38.000 0.098 0.000 1.071 23 I HN 0.906 nan 8.210 nan 0.000 0.419 24 E N 1.284 121.501 120.200 0.027 0.000 2.085 24 E HA -0.291 4.059 4.350 0.000 0.000 0.194 24 E C 1.857 178.461 176.600 0.008 0.000 0.994 24 E CA 1.707 58.116 56.400 0.017 0.000 0.801 24 E CB -0.063 29.647 29.700 0.016 0.000 0.743 24 E HN 0.413 nan 8.360 nan 0.000 0.453 25 N N -0.656 118.047 118.700 0.005 0.000 2.331 25 N HA -0.100 4.641 4.740 0.000 0.000 0.180 25 N C 1.605 177.110 175.510 -0.008 0.000 1.019 25 N CA 0.721 53.769 53.050 -0.003 0.000 0.881 25 N CB 0.305 38.789 38.487 -0.005 0.000 0.972 25 N HN -0.016 nan 8.380 nan 0.000 0.435 26 V N 0.578 120.487 119.914 -0.009 0.000 2.379 26 V HA -0.130 3.990 4.120 0.000 0.000 0.245 26 V C 1.961 178.046 176.094 -0.014 0.000 1.044 26 V CA 1.401 63.690 62.300 -0.018 0.000 1.036 26 V CB -0.330 31.480 31.823 -0.023 0.000 0.664 26 V HN 0.297 nan 8.190 nan 0.000 0.453 27 K N 0.636 121.032 120.400 -0.006 0.000 2.147 27 K HA -0.109 4.211 4.320 0.000 0.000 0.205 27 K C 2.226 178.824 176.600 -0.003 0.000 1.049 27 K CA 1.436 57.721 56.287 -0.003 0.000 0.936 27 K CB -0.374 32.128 32.500 0.003 0.000 0.722 27 K HN 0.472 nan 8.250 nan 0.000 0.446 28 A N 1.676 124.494 122.820 -0.004 0.000 1.969 28 A HA -0.146 4.174 4.320 0.000 0.000 0.218 28 A C 1.818 179.398 177.584 -0.007 0.000 1.169 28 A CA 1.283 53.317 52.037 -0.004 0.000 0.635 28 A CB -0.158 18.840 19.000 -0.004 0.000 0.810 28 A HN 0.168 nan 8.150 nan 0.000 0.445 29 K N -0.367 120.026 120.400 -0.012 0.000 2.155 29 K HA 0.048 4.368 4.320 0.000 0.000 0.203 29 K C 1.622 178.213 176.600 -0.014 0.000 1.052 29 K CA 1.276 57.554 56.287 -0.016 0.000 0.948 29 K CB -0.253 32.232 32.500 -0.024 0.000 0.728 29 K HN 0.568 nan 8.250 nan 0.000 0.448 30 I N 0.894 121.457 120.570 -0.012 0.000 2.353 30 I HA -0.240 3.930 4.170 0.000 0.000 0.248 30 I C 2.703 178.818 176.117 -0.003 0.000 1.119 30 I CA 0.977 62.273 61.300 -0.007 0.000 1.417 30 I CB -0.311 37.687 38.000 -0.005 0.000 1.078 30 I HN 0.234 nan 8.210 nan 0.000 0.421 31 Q N 1.290 121.088 119.800 -0.002 0.000 2.096 31 Q HA -0.261 4.080 4.340 0.000 0.000 0.204 31 Q C 1.553 177.552 176.000 -0.001 0.000 0.982 31 Q CA 1.977 57.780 55.803 -0.001 0.000 0.850 31 Q CB -0.012 28.726 28.738 -0.000 0.000 0.901 31 Q HN 0.462 nan 8.270 nan 0.000 0.422 32 D N 0.337 120.735 120.400 -0.004 0.000 2.221 32 D HA -0.169 4.471 4.640 0.000 0.000 0.204 32 D C 1.430 177.728 176.300 -0.003 0.000 0.982 32 D CA 1.545 55.542 54.000 -0.004 0.000 0.857 32 D CB 0.047 40.843 40.800 -0.007 0.000 0.934 32 D HN 0.538 nan 8.370 nan 0.000 0.475 33 K N -0.635 119.764 120.400 -0.003 0.000 2.399 33 K HA 0.190 4.510 4.320 0.000 0.000 0.196 33 K C 1.430 178.031 176.600 0.003 0.000 1.103 33 K CA 0.092 56.379 56.287 -0.000 0.000 0.986 33 K CB 0.577 33.076 32.500 -0.002 0.000 0.952 33 K HN -0.152 nan 8.250 nan 0.000 0.541 34 E N 0.877 121.079 120.200 0.003 0.000 2.389 34 E HA 0.122 4.472 4.350 0.000 0.000 0.199 34 E C 0.504 177.107 176.600 0.005 0.000 0.978 34 E CA 0.790 57.193 56.400 0.006 0.000 0.912 34 E CB 0.750 30.454 29.700 0.007 0.000 0.907 34 E HN 0.461 nan 8.360 nan 0.000 0.494 35 G N 1.037 109.839 108.800 0.004 0.000 2.225 35 G HA2 -0.257 3.703 3.960 0.000 0.000 0.264 35 G HA3 -0.257 3.703 3.960 0.000 0.000 0.264 35 G C -0.120 174.783 174.900 0.004 0.000 1.060 35 G CA 0.472 45.574 45.100 0.003 0.000 0.833 35 G HN 0.200 nan 8.290 nan 0.000 0.498 36 I N 0.526 121.099 120.570 0.004 0.000 2.468 36 I HA 0.334 4.505 4.170 0.000 0.000 0.285 36 I C -2.234 173.886 176.117 0.005 0.000 1.039 36 I CA -2.584 58.719 61.300 0.005 0.000 1.074 36 I CB 2.439 40.443 38.000 0.007 0.000 1.228 36 I HN -0.161 nan 8.210 nan 0.000 0.436 37 P HA 0.019 nan 4.420 nan 0.000 0.264 37 P C -2.047 175.256 177.300 0.005 0.000 1.183 37 P CA -0.754 62.348 63.100 0.004 0.000 0.763 37 P CB 0.095 31.798 31.700 0.005 0.000 0.807 38 P HA -0.210 nan 4.420 nan 0.000 0.217 38 P C 0.811 178.116 177.300 0.008 0.000 1.148 38 P CA 1.551 64.655 63.100 0.006 0.000 0.828 38 P CB -0.230 31.474 31.700 0.006 0.000 0.783 39 D N -1.154 119.251 120.400 0.008 0.000 2.363 39 D HA -0.132 4.508 4.640 0.000 0.000 0.226 39 D C 1.257 177.562 176.300 0.009 0.000 1.020 39 D CA 0.745 54.750 54.000 0.009 0.000 0.892 39 D CB -0.912 39.893 40.800 0.008 0.000 0.900 39 D HN 0.279 nan 8.370 nan 0.000 0.531 40 Q N -0.484 119.321 119.800 0.008 0.000 2.219 40 Q HA 0.170 4.510 4.340 0.000 0.000 0.209 40 Q C -0.038 175.968 176.000 0.010 0.000 0.854 40 Q CA -0.072 55.736 55.803 0.008 0.000 0.960 40 Q CB 0.738 29.481 28.738 0.008 0.000 1.116 40 Q HN 0.359 nan 8.270 nan 0.000 0.500 41 Q N 0.911 120.717 119.800 0.010 0.000 2.316 41 Q HA 0.480 4.820 4.340 0.000 0.000 0.264 41 Q C -0.868 175.139 176.000 0.012 0.000 0.987 41 Q CA -0.411 55.399 55.803 0.011 0.000 0.852 41 Q CB 2.138 30.882 28.738 0.009 0.000 1.287 41 Q HN -0.024 nan 8.270 nan 0.000 0.448 42 R N 2.916 123.425 120.500 0.014 0.000 2.439 42 R HA 0.483 4.823 4.340 0.000 0.000 0.310 42 R C -1.481 174.830 176.300 0.018 0.000 0.955 42 R CA -0.301 55.807 56.100 0.013 0.000 0.853 42 R CB 0.800 31.108 30.300 0.014 0.000 1.171 42 R HN 0.553 nan 8.270 nan 0.000 0.449 43 L N 5.583 126.810 121.223 0.007 0.000 2.317 43 L HA 0.577 4.917 4.340 0.000 0.000 0.281 43 L C -0.536 176.335 176.870 0.001 0.000 1.024 43 L CA -0.935 53.908 54.840 0.006 0.000 0.810 43 L CB 1.667 43.716 42.059 -0.017 0.000 1.240 43 L HN 0.492 nan 8.230 nan 0.000 0.427 44 I N 2.826 123.430 120.570 0.056 0.000 2.608 44 I HA 0.487 4.657 4.170 0.000 0.000 0.295 44 I C -0.958 175.281 176.117 0.204 0.000 1.049 44 I CA -0.504 60.850 61.300 0.090 0.000 1.063 44 I CB 1.971 40.042 38.000 0.118 0.000 1.248 44 I HN 0.375 nan 8.210 nan 0.000 0.424 45 F N 3.912 123.833 119.950 -0.047 0.000 2.596 45 F HA 0.634 5.161 4.527 0.000 0.000 0.311 45 F C 0.668 176.468 175.800 -0.000 0.000 1.116 45 F CA 0.063 58.053 58.000 -0.017 0.000 0.957 45 F CB 1.951 40.908 39.000 -0.073 0.000 1.250 45 F HN 0.734 nan 8.300 nan 0.000 0.444 46 A N 2.798 125.201 122.820 -0.696 0.000 3.420 46 A HA 0.016 4.336 4.320 0.000 0.000 0.269 46 A C 1.884 179.340 177.584 -0.213 0.000 1.122 46 A CA 2.340 54.050 52.037 -0.543 0.000 1.023 46 A CB -2.160 16.494 19.000 -0.577 0.000 1.099 46 A HN 2.730 nan 8.150 nan 0.000 0.860 47 G N -2.482 106.247 108.800 -0.119 0.000 2.284 47 G HA2 -0.148 3.812 3.960 0.000 0.000 0.201 47 G HA3 -0.148 3.812 3.960 0.000 0.000 0.201 47 G C 0.081 174.957 174.900 -0.040 0.000 0.998 47 G CA 0.562 45.622 45.100 -0.067 0.000 0.651 47 G HN 0.937 nan 8.290 nan 0.000 0.489 48 K N 1.051 121.427 120.400 -0.040 0.000 2.218 48 K HA 0.400 4.720 4.320 0.000 0.000 0.276 48 K C 0.342 176.911 176.600 -0.051 0.000 1.022 48 K CA -0.378 55.894 56.287 -0.025 0.000 0.946 48 K CB 1.235 33.736 32.500 0.001 0.000 1.000 48 K HN 0.366 nan 8.250 nan 0.000 0.468 49 Q N 2.913 122.690 119.800 -0.037 0.000 2.327 49 Q HA 0.194 4.534 4.340 0.000 0.000 0.254 49 Q C -0.997 174.931 176.000 -0.120 0.000 0.952 49 Q CA -0.352 55.422 55.803 -0.050 0.000 0.884 49 Q CB 0.644 29.376 28.738 -0.009 0.000 1.224 49 Q HN 0.436 nan 8.270 nan 0.000 0.422 50 L N 2.980 124.101 121.223 -0.170 0.000 2.295 50 L HA 0.453 4.794 4.340 0.000 0.000 0.285 50 L C 0.070 176.949 176.870 0.015 0.000 1.035 50 L CA -0.503 54.177 54.840 -0.267 0.000 0.806 50 L CB 1.406 43.242 42.059 -0.372 0.000 1.214 50 L HN 0.679 nan 8.230 nan 0.000 0.426 51 E N 1.166 121.486 120.200 0.200 0.000 2.277 51 E HA 0.101 4.451 4.350 0.000 0.000 0.274 51 E C -0.651 176.034 176.600 0.142 0.000 1.022 51 E CA -0.672 55.824 56.400 0.160 0.000 0.853 51 E CB 1.298 31.101 29.700 0.173 0.000 1.086 51 E HN 0.554 nan 8.360 nan 0.000 0.397 52 D N 2.604 123.054 120.400 0.083 0.000 2.490 52 D HA 0.108 4.748 4.640 0.000 0.000 0.255 52 D C 0.619 176.951 176.300 0.054 0.000 1.248 52 D CA 0.341 54.378 54.000 0.062 0.000 0.887 52 D CB 0.265 41.088 40.800 0.039 0.000 0.978 52 D HN 0.551 nan 8.370 nan 0.000 0.491 53 G N -0.796 108.044 108.800 0.065 0.000 2.597 53 G HA2 -0.017 3.943 3.960 0.000 0.000 0.196 53 G HA3 -0.017 3.943 3.960 0.000 0.000 0.196 53 G C 0.842 175.754 174.900 0.020 0.000 1.176 53 G CA -0.391 44.730 45.100 0.036 0.000 0.747 53 G HN 0.022 nan 8.290 nan 0.000 0.821 54 R N 1.086 121.603 120.500 0.029 0.000 2.738 54 R HA 0.431 4.771 4.340 0.000 0.000 0.275 54 R C 0.567 176.870 176.300 0.005 0.000 1.121 54 R CA 0.409 56.479 56.100 -0.050 0.000 1.207 54 R CB -0.010 30.140 30.300 -0.251 0.000 1.141 54 R HN 0.358 nan 8.270 nan 0.000 0.571 55 T N -3.011 111.520 114.554 -0.039 0.000 2.922 55 T HA 0.327 4.678 4.350 0.000 0.000 0.281 55 T C 1.715 176.443 174.700 0.048 0.000 1.005 55 T CA -0.922 61.181 62.100 0.005 0.000 0.982 55 T CB 0.659 69.516 68.868 -0.018 0.000 1.158 55 T HN 0.403 nan 8.240 nan 0.000 0.566 56 L N 0.798 122.044 121.223 0.038 0.000 2.046 56 L HA -0.073 4.267 4.340 0.000 0.000 0.208 56 L C 3.144 180.034 176.870 0.034 0.000 1.077 56 L CA 1.771 56.634 54.840 0.039 0.000 0.747 56 L CB -0.800 41.246 42.059 -0.022 0.000 0.896 56 L HN 0.933 nan 8.230 nan 0.000 0.432 57 S N -1.392 114.309 115.700 0.002 0.000 2.447 57 S HA -0.155 4.315 4.470 0.000 0.000 0.233 57 S C 1.449 176.040 174.600 -0.015 0.000 1.006 57 S CA 0.927 59.125 58.200 -0.003 0.000 0.957 57 S CB -0.321 62.871 63.200 -0.013 0.000 0.773 57 S HN 0.355 nan 8.310 nan 0.000 0.507 58 D N 1.558 121.918 120.400 -0.066 0.000 2.078 58 D HA -0.075 4.565 4.640 0.000 0.000 0.193 58 D C 1.374 177.575 176.300 -0.165 0.000 0.990 58 D CA 1.356 55.251 54.000 -0.174 0.000 0.827 58 D CB -0.591 40.009 40.800 -0.333 0.000 0.975 58 D HN 0.619 nan 8.370 nan 0.000 0.451 59 Y N 0.562 120.892 120.300 0.049 0.000 2.632 59 Y HA 0.020 4.570 4.550 0.000 0.000 0.301 59 Y C 0.477 176.458 175.900 0.134 0.000 1.172 59 Y CA -0.009 58.153 58.100 0.103 0.000 1.328 59 Y CB -0.460 38.080 38.460 0.133 0.000 1.016 59 Y HN -0.023 nan 8.280 nan 0.000 0.529 60 N N 1.550 120.353 118.700 0.173 0.000 2.614 60 N HA -0.219 4.521 4.740 0.000 0.000 0.276 60 N C -1.107 174.491 175.510 0.147 0.000 1.119 60 N CA 0.162 53.290 53.050 0.131 0.000 0.742 60 N CB -0.911 37.649 38.487 0.122 0.000 0.900 60 N HN 0.317 nan 8.380 nan 0.000 0.549 61 I N 1.954 122.534 120.570 0.016 0.000 2.359 61 I HA 0.217 4.387 4.170 0.000 0.000 0.294 61 I C 0.813 176.874 176.117 -0.094 0.000 0.987 61 I CA -0.438 60.758 61.300 -0.173 0.000 1.225 61 I CB 1.739 39.500 38.000 -0.399 0.000 1.366 61 I HN 0.200 nan 8.210 nan 0.000 0.466 62 Q N 4.772 124.533 119.800 -0.064 0.000 2.427 62 Q HA 0.484 4.824 4.340 0.000 0.000 0.232 62 Q C -0.449 175.524 176.000 -0.045 0.000 1.018 62 Q CA -1.056 54.733 55.803 -0.024 0.000 0.965 62 Q CB 1.600 30.356 28.738 0.030 0.000 1.232 62 Q HN 0.550 nan 8.270 nan 0.000 0.510 63 R N 0.618 121.104 120.500 -0.024 0.000 2.537 63 R HA 0.042 4.382 4.340 0.000 0.000 0.280 63 R C -0.415 175.893 176.300 0.013 0.000 1.058 63 R CA 0.061 56.144 56.100 -0.029 0.000 1.057 63 R CB 0.168 30.457 30.300 -0.019 0.000 0.973 63 R HN 0.662 nan 8.270 nan 0.000 0.438 64 E N -0.164 120.044 120.200 0.014 0.000 3.170 64 E HA -0.165 4.185 4.350 0.000 0.000 0.284 64 E C -1.015 175.700 176.600 0.192 0.000 0.967 64 E CA 1.400 57.900 56.400 0.167 0.000 0.919 64 E CB -1.166 28.660 29.700 0.211 0.000 1.469 64 E HN 0.708 nan 8.360 nan 0.000 0.444 65 S N 0.249 115.999 115.700 0.084 0.000 2.565 65 S HA 0.415 4.886 4.470 0.000 0.000 0.274 65 S C 0.217 174.871 174.600 0.091 0.000 1.309 65 S CA -0.319 57.935 58.200 0.090 0.000 1.043 65 S CB 1.364 64.526 63.200 -0.064 0.000 0.939 65 S HN 0.180 nan 8.310 nan 0.000 0.504 66 T N 3.826 118.475 114.554 0.160 0.000 2.799 66 T HA 0.462 4.812 4.350 0.000 0.000 0.286 66 T C -0.180 174.514 174.700 -0.011 0.000 0.973 66 T CA -0.530 61.607 62.100 0.060 0.000 1.035 66 T CB 0.196 69.057 68.868 -0.012 0.000 0.932 66 T HN 0.334 nan 8.240 nan 0.000 0.469 67 L N 3.527 124.681 121.223 -0.115 0.000 2.325 67 L HA 0.485 4.825 4.340 0.000 0.000 0.278 67 L C 0.142 176.869 176.870 -0.238 0.000 1.023 67 L CA -1.119 53.651 54.840 -0.116 0.000 0.811 67 L CB 1.232 43.242 42.059 -0.081 0.000 1.249 67 L HN 0.596 nan 8.230 nan 0.000 0.431 68 H N 3.181 122.305 119.070 0.089 0.000 2.459 68 H HA 0.412 4.968 4.556 0.000 0.000 0.332 68 H C -0.897 174.450 175.328 0.032 0.000 1.094 68 H CA -0.674 55.406 56.048 0.054 0.000 1.224 68 H CB 2.785 32.574 29.762 0.045 0.000 1.449 68 H HN 0.235 nan 8.280 nan 0.000 0.484 69 L N 3.845 125.149 121.223 0.135 0.000 2.333 69 L HA 0.353 4.693 4.340 0.000 0.000 0.280 69 L C -1.109 175.799 176.870 0.062 0.000 1.004 69 L CA -0.624 54.261 54.840 0.075 0.000 0.820 69 L CB 1.385 43.472 42.059 0.047 0.000 1.247 69 L HN 0.297 nan 8.230 nan 0.000 0.416 70 V N 6.190 126.131 119.914 0.045 0.000 2.459 70 V HA 0.453 4.573 4.120 0.000 0.000 0.295 70 V C 0.038 176.145 176.094 0.021 0.000 1.029 70 V CA -0.638 61.680 62.300 0.029 0.000 0.874 70 V CB 1.567 33.403 31.823 0.022 0.000 0.985 70 V HN 0.611 nan 8.190 nan 0.000 0.438 71 L N 5.107 126.341 121.223 0.018 0.000 2.307 71 L HA 0.562 4.902 4.340 0.000 0.000 0.282 71 L C 0.501 177.377 176.870 0.011 0.000 1.051 71 L CA -0.603 54.246 54.840 0.014 0.000 0.804 71 L CB 1.123 43.190 42.059 0.013 0.000 1.197 71 L HN 0.542 nan 8.230 nan 0.000 0.431 72 R N 4.094 124.600 120.500 0.010 0.000 2.419 72 R HA 0.233 4.573 4.340 0.000 0.000 0.305 72 R C 0.371 176.675 176.300 0.007 0.000 1.242 72 R CA -0.115 55.989 56.100 0.008 0.000 1.105 72 R CB 0.367 30.672 30.300 0.008 0.000 1.116 72 R HN 0.666 nan 8.270 nan 0.000 0.523 73 L N 0.988 122.215 121.223 0.006 0.000 2.388 73 L HA 0.232 4.572 4.340 0.000 0.000 0.209 73 L C 0.942 177.815 176.870 0.005 0.000 1.061 73 L CA 0.207 55.050 54.840 0.006 0.000 0.834 73 L CB 0.156 42.219 42.059 0.006 0.000 1.029 73 L HN 0.282 nan 8.230 nan 0.000 0.473 74 R N 0.577 121.079 120.500 0.004 0.000 2.514 74 R HA 0.553 4.894 4.340 0.000 0.000 0.301 74 R C -0.199 176.103 176.300 0.004 0.000 0.962 74 R CA -0.284 55.818 56.100 0.004 0.000 0.882 74 R CB 1.588 31.889 30.300 0.003 0.000 1.143 74 R HN 0.019 nan 8.270 nan 0.000 0.452 75 G N 0.875 109.678 108.800 0.003 0.000 2.488 75 G HA2 0.600 4.560 3.960 0.000 0.000 0.318 75 G HA3 0.600 4.560 3.960 0.000 0.000 0.318 75 G C -0.317 174.585 174.900 0.003 0.000 1.188 75 G CA -0.286 44.816 45.100 0.004 0.000 0.944 75 G HN 0.948 nan 8.290 nan 0.000 0.495 76 G N 0.000 108.802 108.800 0.003 0.000 5.446 76 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 76 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 76 G CA 0.000 45.102 45.100 0.003 0.000 0.502 76 G HN 0.000 nan 8.290 nan 0.000 0.925