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 3m3j_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRG 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 0.000 176.235 176.300 -0.108 0.000 0.000 1 M CA 0.000 55.257 55.300 -0.072 0.000 0.000 1 M CB 0.000 32.562 32.600 -0.064 0.000 0.000 2 Q N 2.601 122.314 119.800 -0.145 0.000 2.241 2 Q HA 0.824 5.166 4.340 0.003 0.000 0.254 2 Q C -1.391 174.410 176.000 -0.332 0.000 0.917 2 Q CA -0.775 54.880 55.803 -0.248 0.000 0.919 2 Q CB 1.555 30.123 28.738 -0.283 0.000 1.237 2 Q HN 0.707 nan 8.270 nan 0.000 0.434 3 I N -0.858 119.477 120.570 -0.392 0.000 3.002 3 I HA 0.613 4.785 4.170 0.003 0.000 0.310 3 I C -1.352 174.418 176.117 -0.578 0.000 1.087 3 I CA -1.278 59.786 61.300 -0.393 0.000 1.017 3 I CB 1.743 39.640 38.000 -0.172 0.000 1.226 3 I HN 0.445 nan 8.210 nan 0.000 0.443 4 F N 2.292 122.221 119.950 -0.035 0.000 2.450 4 F HA 0.684 5.211 4.527 0.000 0.000 0.332 4 F C -0.153 175.606 175.800 -0.069 0.000 1.093 4 F CA -0.944 57.028 58.000 -0.046 0.000 1.003 4 F CB 2.081 41.053 39.000 -0.046 0.000 1.151 4 F HN 0.096 nan 8.300 nan 0.000 0.474 5 V N 3.154 123.129 119.914 0.103 0.000 2.444 5 V HA 0.366 4.488 4.120 0.003 0.000 0.294 5 V C -0.540 175.560 176.094 0.010 0.000 1.022 5 V CA -1.146 61.166 62.300 0.020 0.000 0.850 5 V CB 1.563 33.390 31.823 0.006 0.000 0.992 5 V HN 0.633 nan 8.190 nan 0.000 0.426 6 K N 3.056 123.411 120.400 -0.075 0.000 2.307 6 K HA 0.521 4.843 4.320 0.003 0.000 0.263 6 K C 0.273 176.894 176.600 0.034 0.000 0.973 6 K CA -0.524 55.735 56.287 -0.046 0.000 0.846 6 K CB 2.077 34.499 32.500 -0.130 0.000 1.100 6 K HN 0.827 nan 8.250 nan 0.000 0.438 7 T N -0.279 114.310 114.554 0.057 0.000 2.813 7 T HA 0.101 4.453 4.350 0.003 0.000 0.297 7 T C 1.310 176.079 174.700 0.115 0.000 1.036 7 T CA -0.591 61.556 62.100 0.078 0.000 1.044 7 T CB 0.557 69.455 68.868 0.050 0.000 0.993 7 T HN 0.300 nan 8.240 nan 0.000 0.535 8 L N 1.222 122.505 121.223 0.100 0.000 2.044 8 L HA 0.136 4.478 4.340 0.003 0.000 0.205 8 L C 2.058 178.956 176.870 0.047 0.000 1.075 8 L CA 1.579 56.468 54.840 0.080 0.000 0.747 8 L CB -0.485 41.595 42.059 0.036 0.000 0.903 8 L HN 0.882 nan 8.230 nan 0.000 0.435 9 T N -0.259 114.315 114.554 0.034 0.000 3.532 9 T HA 0.676 5.027 4.350 0.003 0.000 0.241 9 T C 0.164 174.879 174.700 0.024 0.000 1.238 9 T CA 0.089 62.203 62.100 0.023 0.000 1.405 9 T CB 0.316 69.192 68.868 0.013 0.000 0.971 9 T HN 0.364 nan 8.240 nan 0.000 0.640 10 G N 1.484 110.302 108.800 0.030 0.000 2.726 10 G HA2 0.507 4.468 3.960 0.003 0.000 0.198 10 G HA3 0.507 4.468 3.960 0.003 0.000 0.198 10 G C -1.268 173.648 174.900 0.027 0.000 1.195 10 G CA -0.948 44.167 45.100 0.025 0.000 0.951 10 G HN 0.448 nan 8.290 nan 0.000 0.532 11 K N -0.616 119.800 120.400 0.026 0.000 2.098 11 K HA 0.699 5.021 4.320 0.003 0.000 0.244 11 K C -0.932 175.685 176.600 0.028 0.000 1.014 11 K CA -0.244 56.057 56.287 0.024 0.000 0.917 11 K CB 1.284 33.797 32.500 0.022 0.000 1.072 11 K HN 0.277 nan 8.250 nan 0.000 0.477 12 T N 1.598 116.170 114.554 0.030 0.000 2.807 12 T HA 0.492 4.844 4.350 0.003 0.000 0.279 12 T C -0.172 174.569 174.700 0.069 0.000 0.993 12 T CA -0.835 61.291 62.100 0.044 0.000 0.970 12 T CB 0.493 69.375 68.868 0.023 0.000 0.950 12 T HN 0.658 nan 8.240 nan 0.000 0.441 13 I N -0.212 120.411 120.570 0.089 0.000 3.002 13 I HA 0.830 5.002 4.170 0.003 0.000 0.310 13 I C 0.076 176.267 176.117 0.122 0.000 1.087 13 I CA -1.128 60.224 61.300 0.087 0.000 1.017 13 I CB 2.341 40.365 38.000 0.040 0.000 1.226 13 I HN 0.586 nan 8.210 nan 0.000 0.443 14 T N 1.724 116.314 114.554 0.061 0.000 2.928 14 T HA 0.738 5.090 4.350 0.003 0.000 0.284 14 T C -0.510 174.134 174.700 -0.094 0.000 1.008 14 T CA -0.696 61.359 62.100 -0.074 0.000 1.057 14 T CB 1.526 70.333 68.868 -0.101 0.000 1.018 14 T HN 0.584 nan 8.240 nan 0.000 0.493 15 L N 1.217 122.346 121.223 -0.157 0.000 2.409 15 L HA 0.496 4.838 4.340 0.003 0.000 0.262 15 L C -0.378 176.413 176.870 -0.132 0.000 0.992 15 L CA -1.073 53.701 54.840 -0.111 0.000 0.817 15 L CB 2.464 44.470 42.059 -0.088 0.000 1.350 15 L HN 0.670 nan 8.230 nan 0.000 0.411 16 E N 2.973 123.117 120.200 -0.094 0.000 2.146 16 E HA 0.472 4.824 4.350 0.003 0.000 0.282 16 E C -0.760 175.798 176.600 -0.071 0.000 0.989 16 E CA -0.151 56.197 56.400 -0.086 0.000 0.799 16 E CB 2.228 31.890 29.700 -0.065 0.000 1.088 16 E HN 0.396 nan 8.360 nan 0.000 0.397 17 V N -0.116 119.753 119.914 -0.076 0.000 3.167 17 V HA 0.621 4.743 4.120 0.003 0.000 0.310 17 V C -0.416 175.644 176.094 -0.055 0.000 1.207 17 V CA -1.006 61.257 62.300 -0.062 0.000 1.059 17 V CB 2.676 34.457 31.823 -0.070 0.000 1.079 17 V HN 0.324 nan 8.190 nan 0.000 0.446 18 E N 0.936 121.109 120.200 -0.045 0.000 2.277 18 E HA 0.493 4.845 4.350 0.003 0.000 0.266 18 E C -2.335 174.241 176.600 -0.040 0.000 0.901 18 E CA -2.180 54.196 56.400 -0.040 0.000 0.782 18 E CB 2.149 31.831 29.700 -0.032 0.000 1.228 18 E HN 0.474 nan 8.360 nan 0.000 0.424 19 P HA -0.151 nan 4.420 nan 0.000 0.218 19 P C 1.107 178.386 177.300 -0.035 0.000 1.148 19 P CA 1.413 64.490 63.100 -0.039 0.000 0.822 19 P CB 0.260 31.940 31.700 -0.033 0.000 0.784 20 S N -2.632 113.050 115.700 -0.030 0.000 2.562 20 S HA -0.003 4.469 4.470 0.003 0.000 0.221 20 S C 0.670 175.256 174.600 -0.024 0.000 0.975 20 S CA -0.048 58.135 58.200 -0.028 0.000 0.918 20 S CB -0.919 62.266 63.200 -0.024 0.000 0.772 20 S HN 0.018 nan 8.310 nan 0.000 0.531 21 D N 3.840 124.226 120.400 -0.024 0.000 2.455 21 D HA 0.171 4.813 4.640 0.003 0.000 0.241 21 D C 0.744 177.038 176.300 -0.009 0.000 1.138 21 D CA 0.608 54.597 54.000 -0.019 0.000 0.877 21 D CB 1.216 42.002 40.800 -0.024 0.000 1.187 21 D HN 0.518 nan 8.370 nan 0.000 0.451 22 T N -0.535 114.017 114.554 -0.003 0.000 2.828 22 T HA 0.145 4.497 4.350 0.003 0.000 0.290 22 T C 1.838 176.552 174.700 0.023 0.000 1.019 22 T CA -0.907 61.200 62.100 0.012 0.000 1.031 22 T CB 0.785 69.660 68.868 0.010 0.000 1.001 22 T HN 0.117 nan 8.240 nan 0.000 0.531 23 I N 1.181 121.782 120.570 0.051 0.000 2.264 23 I HA -0.149 4.023 4.170 0.003 0.000 0.248 23 I C 2.519 178.651 176.117 0.025 0.000 1.111 23 I CA 1.453 62.782 61.300 0.047 0.000 1.382 23 I CB -1.518 36.530 38.000 0.081 0.000 1.060 23 I HN 0.798 nan 8.210 nan 0.000 0.418 24 E N 0.798 121.012 120.200 0.024 0.000 2.085 24 E HA -0.230 4.122 4.350 0.003 0.000 0.194 24 E C 1.801 178.405 176.600 0.007 0.000 0.994 24 E CA 1.179 57.587 56.400 0.015 0.000 0.801 24 E CB -0.394 29.314 29.700 0.013 0.000 0.743 24 E HN 0.546 nan 8.360 nan 0.000 0.453 25 N N 0.983 119.685 118.700 0.004 0.000 2.120 25 N HA -0.117 4.624 4.740 0.003 0.000 0.188 25 N C 2.075 177.581 175.510 -0.007 0.000 1.024 25 N CA 0.928 53.976 53.050 -0.003 0.000 0.852 25 N CB -0.429 38.053 38.487 -0.007 0.000 1.003 25 N HN 0.031 nan 8.380 nan 0.000 0.424 26 V N 1.690 121.600 119.914 -0.007 0.000 2.343 26 V HA -0.192 3.930 4.120 0.003 0.000 0.247 26 V C 2.139 178.228 176.094 -0.009 0.000 1.051 26 V CA 1.471 63.762 62.300 -0.014 0.000 1.036 26 V CB -0.390 31.423 31.823 -0.018 0.000 0.654 26 V HN 0.311 nan 8.190 nan 0.000 0.451 27 K N 0.428 120.827 120.400 -0.002 0.000 2.097 27 K HA -0.128 4.194 4.320 0.003 0.000 0.206 27 K C 2.307 178.907 176.600 -0.001 0.000 1.049 27 K CA 1.430 57.717 56.287 0.001 0.000 0.933 27 K CB -0.426 32.077 32.500 0.006 0.000 0.717 27 K HN 0.479 nan 8.250 nan 0.000 0.442 28 A N 2.008 124.827 122.820 -0.002 0.000 1.902 28 A HA -0.212 4.110 4.320 0.003 0.000 0.217 28 A C 1.874 179.454 177.584 -0.006 0.000 1.181 28 A CA 1.572 53.607 52.037 -0.003 0.000 0.623 28 A CB -0.285 18.713 19.000 -0.004 0.000 0.818 28 A HN 0.209 nan 8.150 nan 0.000 0.443 29 K N -0.496 119.898 120.400 -0.010 0.000 2.097 29 K HA -0.006 4.316 4.320 0.003 0.000 0.205 29 K C 1.730 178.324 176.600 -0.011 0.000 1.050 29 K CA 1.412 57.691 56.287 -0.014 0.000 0.938 29 K CB -0.331 32.156 32.500 -0.021 0.000 0.718 29 K HN 0.532 nan 8.250 nan 0.000 0.442 30 I N 1.229 121.794 120.570 -0.009 0.000 2.315 30 I HA -0.289 3.883 4.170 0.003 0.000 0.248 30 I C 2.808 178.925 176.117 -0.001 0.000 1.117 30 I CA 1.167 62.464 61.300 -0.004 0.000 1.404 30 I CB -0.199 37.800 38.000 -0.001 0.000 1.071 30 I HN 0.276 nan 8.210 nan 0.000 0.419 31 Q N 0.969 120.769 119.800 -0.001 0.000 2.084 31 Q HA -0.242 4.100 4.340 0.003 0.000 0.202 31 Q C 1.685 177.685 176.000 -0.001 0.000 0.978 31 Q CA 1.836 57.640 55.803 0.001 0.000 0.844 31 Q CB 0.065 28.803 28.738 0.001 0.000 0.898 31 Q HN 0.431 nan 8.270 nan 0.000 0.426 32 D N 0.408 120.806 120.400 -0.003 0.000 2.123 32 D HA -0.181 4.461 4.640 0.003 0.000 0.196 32 D C 1.627 177.926 176.300 -0.003 0.000 0.992 32 D CA 1.347 55.345 54.000 -0.004 0.000 0.833 32 D CB -0.060 40.736 40.800 -0.007 0.000 0.954 32 D HN 0.265 nan 8.370 nan 0.000 0.455 33 K N -0.127 120.271 120.400 -0.004 0.000 2.166 33 K HA -0.025 4.296 4.320 0.003 0.000 0.201 33 K C 1.347 177.947 176.600 0.001 0.000 1.052 33 K CA 0.755 57.040 56.287 -0.002 0.000 0.969 33 K CB 0.516 33.013 32.500 -0.005 0.000 0.761 33 K HN -0.118 nan 8.250 nan 0.000 0.459 34 E N -1.390 118.811 120.200 0.002 0.000 2.514 34 E HA 0.113 4.465 4.350 0.003 0.000 0.215 34 E C 0.707 177.310 176.600 0.005 0.000 0.946 34 E CA 0.668 57.071 56.400 0.005 0.000 1.038 34 E CB 1.539 31.243 29.700 0.008 0.000 1.069 34 E HN 0.464 nan 8.360 nan 0.000 0.503 35 G N 2.134 110.936 108.800 0.004 0.000 2.179 35 G HA2 -0.292 3.670 3.960 0.003 0.000 0.260 35 G HA3 -0.292 3.670 3.960 0.003 0.000 0.260 35 G C 0.376 175.279 174.900 0.005 0.000 0.977 35 G CA 0.345 45.447 45.100 0.004 0.000 0.641 35 G HN 0.249 nan 8.290 nan 0.000 0.533 36 I N 2.339 122.912 120.570 0.006 0.000 2.452 36 I HA 0.264 4.436 4.170 0.003 0.000 0.287 36 I C -1.807 174.313 176.117 0.006 0.000 1.079 36 I CA -2.107 59.197 61.300 0.007 0.000 1.387 36 I CB 0.972 38.978 38.000 0.009 0.000 1.404 36 I HN -0.135 nan 8.210 nan 0.000 0.522 37 P HA 0.055 nan 4.420 nan 0.000 0.264 37 P C -2.045 175.259 177.300 0.007 0.000 1.193 37 P CA -0.970 62.133 63.100 0.006 0.000 0.763 37 P CB 0.173 31.876 31.700 0.006 0.000 0.810 38 P HA -0.215 nan 4.420 nan 0.000 0.216 38 P C 0.820 178.126 177.300 0.009 0.000 1.153 38 P CA 1.552 64.656 63.100 0.008 0.000 0.858 38 P CB -0.088 31.616 31.700 0.007 0.000 0.789 39 D N -0.912 119.493 120.400 0.009 0.000 2.311 39 D HA -0.153 4.489 4.640 0.003 0.000 0.212 39 D C 1.633 177.939 176.300 0.010 0.000 0.972 39 D CA 1.049 55.055 54.000 0.009 0.000 0.887 39 D CB -0.304 40.501 40.800 0.008 0.000 0.915 39 D HN 0.401 nan 8.370 nan 0.000 0.497 40 Q N -0.287 119.518 119.800 0.010 0.000 2.319 40 Q HA 0.106 4.448 4.340 0.003 0.000 0.202 40 Q C 0.198 176.205 176.000 0.012 0.000 0.896 40 Q CA 0.046 55.855 55.803 0.010 0.000 0.942 40 Q CB 0.575 29.319 28.738 0.009 0.000 1.083 40 Q HN 0.323 nan 8.270 nan 0.000 0.510 41 Q N 0.945 120.753 119.800 0.013 0.000 2.243 41 Q HA 0.350 4.692 4.340 0.003 0.000 0.252 41 Q C -0.488 175.522 176.000 0.017 0.000 0.909 41 Q CA -0.255 55.557 55.803 0.015 0.000 0.922 41 Q CB 1.086 29.832 28.738 0.014 0.000 1.215 41 Q HN -0.113 nan 8.270 nan 0.000 0.427 42 R N 2.444 122.956 120.500 0.020 0.000 2.476 42 R HA 0.490 4.832 4.340 0.003 0.000 0.305 42 R C -1.052 175.264 176.300 0.026 0.000 0.965 42 R CA -0.538 55.574 56.100 0.020 0.000 0.867 42 R CB 1.060 31.372 30.300 0.019 0.000 1.176 42 R HN 0.586 nan 8.270 nan 0.000 0.447 43 L N 4.005 125.240 121.223 0.020 0.000 2.322 43 L HA 0.573 4.915 4.340 0.003 0.000 0.279 43 L C -0.176 176.707 176.870 0.021 0.000 1.036 43 L CA -0.863 53.991 54.840 0.023 0.000 0.807 43 L CB 1.295 43.356 42.059 0.004 0.000 1.226 43 L HN 0.296 nan 8.230 nan 0.000 0.433 44 I N 2.725 123.336 120.570 0.068 0.000 2.545 44 I HA 0.481 4.653 4.170 0.003 0.000 0.292 44 I C -0.876 175.350 176.117 0.181 0.000 1.040 44 I CA -0.499 60.852 61.300 0.084 0.000 1.068 44 I CB 1.729 39.785 38.000 0.093 0.000 1.251 44 I HN 0.378 nan 8.210 nan 0.000 0.424 45 F N 4.037 123.938 119.950 -0.081 0.000 2.608 45 F HA 0.648 5.177 4.527 0.003 0.000 0.309 45 F C 0.568 176.330 175.800 -0.063 0.000 1.103 45 F CA -0.158 57.804 58.000 -0.064 0.000 0.954 45 F CB 1.990 40.902 39.000 -0.146 0.000 1.267 45 F HN 0.725 nan 8.300 nan 0.000 0.444 46 A N 3.072 125.506 122.820 -0.642 0.000 2.799 46 A HA 0.142 4.464 4.320 0.003 0.000 0.287 46 A C 1.650 179.128 177.584 -0.178 0.000 1.484 46 A CA 1.707 53.488 52.037 -0.426 0.000 0.813 46 A CB -2.251 16.553 19.000 -0.326 0.000 1.009 46 A HN 2.775 nan 8.150 nan 0.000 0.545 47 G N -2.290 106.426 108.800 -0.139 0.000 2.179 47 G HA2 -0.079 3.883 3.960 0.003 0.000 0.260 47 G HA3 -0.079 3.883 3.960 0.003 0.000 0.260 47 G C -0.048 174.820 174.900 -0.053 0.000 0.977 47 G CA 1.409 46.456 45.100 -0.089 0.000 0.641 47 G HN 2.303 nan 8.290 nan 0.000 0.533 48 K N -0.405 119.970 120.400 -0.041 0.000 2.443 48 K HA 0.745 5.067 4.320 0.003 0.000 0.251 48 K C -0.301 176.285 176.600 -0.024 0.000 0.972 48 K CA -1.122 55.152 56.287 -0.022 0.000 0.833 48 K CB 1.166 33.663 32.500 -0.005 0.000 1.317 48 K HN 0.153 nan 8.250 nan 0.000 0.441 49 Q N 1.937 121.730 119.800 -0.013 0.000 2.296 49 Q HA 0.248 4.590 4.340 0.003 0.000 0.262 49 Q C -0.743 175.238 176.000 -0.031 0.000 0.981 49 Q CA -0.443 55.352 55.803 -0.013 0.000 0.905 49 Q CB 0.527 29.269 28.738 0.005 0.000 1.186 49 Q HN 0.619 nan 8.270 nan 0.000 0.399 50 L N 3.032 124.211 121.223 -0.073 0.000 2.439 50 L HA 0.295 4.637 4.340 0.003 0.000 0.261 50 L C 0.125 177.026 176.870 0.050 0.000 1.153 50 L CA -0.243 54.526 54.840 -0.117 0.000 0.808 50 L CB 0.801 42.715 42.059 -0.241 0.000 1.126 50 L HN 0.643 nan 8.230 nan 0.000 0.460 51 E N 0.469 120.779 120.200 0.182 0.000 2.191 51 E HA 0.082 4.433 4.350 0.003 0.000 0.278 51 E C -0.295 176.381 176.600 0.128 0.000 0.972 51 E CA -0.744 55.741 56.400 0.142 0.000 0.804 51 E CB 1.653 31.441 29.700 0.148 0.000 1.110 51 E HN 0.474 nan 8.360 nan 0.000 0.394 52 D N 2.539 122.985 120.400 0.076 0.000 2.149 52 D HA -0.152 4.490 4.640 0.003 0.000 0.194 52 D C 1.740 178.071 176.300 0.053 0.000 1.001 52 D CA 1.449 55.483 54.000 0.057 0.000 0.849 52 D CB -0.150 40.672 40.800 0.037 0.000 0.939 52 D HN 0.707 nan 8.370 nan 0.000 0.449 53 G N -0.224 108.604 108.800 0.046 0.000 2.813 53 G HA2 -0.087 3.875 3.960 0.003 0.000 0.209 53 G HA3 -0.087 3.875 3.960 0.003 0.000 0.209 53 G C 0.858 175.765 174.900 0.012 0.000 1.150 53 G CA -0.136 44.979 45.100 0.024 0.000 0.785 53 G HN 0.027 nan 8.290 nan 0.000 0.535 54 R N 0.703 121.223 120.500 0.033 0.000 2.528 54 R HA 0.406 4.748 4.340 0.003 0.000 0.271 54 R C 0.545 176.846 176.300 0.002 0.000 1.056 54 R CA -0.103 55.978 56.100 -0.033 0.000 1.117 54 R CB 0.656 30.894 30.300 -0.105 0.000 1.085 54 R HN 0.237 nan 8.270 nan 0.000 0.530 55 T N -2.312 112.200 114.554 -0.070 0.000 2.912 55 T HA 0.332 4.684 4.350 0.003 0.000 0.280 55 T C 1.797 176.504 174.700 0.012 0.000 0.989 55 T CA -0.878 61.208 62.100 -0.024 0.000 0.995 55 T CB 0.755 69.594 68.868 -0.048 0.000 1.077 55 T HN 0.412 nan 8.240 nan 0.000 0.531 56 L N 0.969 122.202 121.223 0.017 0.000 2.046 56 L HA -0.104 4.238 4.340 0.003 0.000 0.208 56 L C 3.168 180.026 176.870 -0.020 0.000 1.077 56 L CA 1.748 56.593 54.840 0.009 0.000 0.747 56 L CB -0.820 41.207 42.059 -0.053 0.000 0.896 56 L HN 0.950 nan 8.230 nan 0.000 0.432 57 S N -1.241 114.433 115.700 -0.043 0.000 2.399 57 S HA -0.193 4.279 4.470 0.003 0.000 0.231 57 S C 1.548 176.105 174.600 -0.072 0.000 1.022 57 S CA 1.168 59.340 58.200 -0.048 0.000 0.983 57 S CB -0.422 62.752 63.200 -0.043 0.000 0.803 57 S HN 0.353 nan 8.310 nan 0.000 0.480 58 D N 0.926 121.238 120.400 -0.146 0.000 2.221 58 D HA -0.077 4.565 4.640 0.003 0.000 0.204 58 D C 0.887 176.990 176.300 -0.327 0.000 0.982 58 D CA 1.169 54.997 54.000 -0.286 0.000 0.857 58 D CB -0.292 40.228 40.800 -0.468 0.000 0.934 58 D HN 0.690 nan 8.370 nan 0.000 0.475 59 Y N -0.360 119.926 120.300 -0.023 0.000 2.458 59 Y HA 0.167 4.718 4.550 0.002 0.000 0.256 59 Y C 0.800 176.722 175.900 0.037 0.000 1.159 59 Y CA -0.318 57.794 58.100 0.020 0.000 1.261 59 Y CB 0.027 38.476 38.460 -0.018 0.000 1.119 59 Y HN -0.114 nan 8.280 nan 0.000 0.524 60 N N 1.209 119.966 118.700 0.095 0.000 2.747 60 N HA -0.231 4.511 4.740 0.003 0.000 0.249 60 N C -0.739 174.783 175.510 0.020 0.000 1.107 60 N CA -0.028 53.067 53.050 0.075 0.000 0.707 60 N CB -0.960 37.604 38.487 0.129 0.000 1.054 60 N HN 0.325 nan 8.380 nan 0.000 0.555 61 I N 1.866 122.346 120.570 -0.150 0.000 2.436 61 I HA 0.040 4.212 4.170 0.003 0.000 0.289 61 I C 0.963 177.000 176.117 -0.133 0.000 1.083 61 I CA 0.335 61.431 61.300 -0.340 0.000 1.372 61 I CB 0.886 38.553 38.000 -0.555 0.000 1.408 61 I HN 0.139 nan 8.210 nan 0.000 0.516 62 Q N 5.700 125.468 119.800 -0.053 0.000 2.252 62 Q HA 0.349 4.691 4.340 0.003 0.000 0.256 62 Q C -0.329 175.663 176.000 -0.013 0.000 1.020 62 Q CA -1.185 54.612 55.803 -0.011 0.000 0.913 62 Q CB 1.694 30.453 28.738 0.036 0.000 1.286 62 Q HN 0.492 nan 8.270 nan 0.000 0.480 63 K N 1.307 121.701 120.400 -0.010 0.000 2.524 63 K HA -0.105 4.216 4.320 0.003 0.000 0.279 63 K C -0.502 176.111 176.600 0.022 0.000 0.993 63 K CA 0.272 56.548 56.287 -0.019 0.000 1.030 63 K CB 0.421 32.911 32.500 -0.017 0.000 0.891 63 K HN 0.528 nan 8.250 nan 0.000 0.488 64 E N -0.739 119.461 120.200 0.000 0.000 3.927 64 E HA -0.163 4.189 4.350 0.003 0.000 0.330 64 E C -0.701 176.052 176.600 0.255 0.000 0.751 64 E CA 1.081 57.564 56.400 0.140 0.000 1.254 64 E CB -2.118 27.706 29.700 0.207 0.000 1.643 64 E HN 0.729 nan 8.360 nan 0.000 0.430 65 S N 0.595 116.385 115.700 0.150 0.000 2.576 65 S HA 0.309 4.781 4.470 0.003 0.000 0.272 65 S C 0.500 175.248 174.600 0.247 0.000 1.352 65 S CA 0.272 58.592 58.200 0.200 0.000 1.021 65 S CB 0.992 64.262 63.200 0.116 0.000 0.887 65 S HN 0.186 nan 8.310 nan 0.000 0.542 66 T N 2.669 117.374 114.554 0.250 0.000 2.797 66 T HA 0.508 4.860 4.350 0.003 0.000 0.279 66 T C -0.455 174.326 174.700 0.135 0.000 0.991 66 T CA -0.496 61.699 62.100 0.159 0.000 0.979 66 T CB 0.430 69.320 68.868 0.036 0.000 0.943 66 T HN 0.318 nan 8.240 nan 0.000 0.444 67 L N 3.101 124.342 121.223 0.030 0.000 2.325 67 L HA 0.526 4.868 4.340 0.003 0.000 0.278 67 L C -0.196 176.607 176.870 -0.112 0.000 1.023 67 L CA -0.991 53.876 54.840 0.044 0.000 0.811 67 L CB 1.226 43.295 42.059 0.016 0.000 1.249 67 L HN 0.677 nan 8.230 nan 0.000 0.431 68 H N 1.923 121.044 119.070 0.085 0.000 2.472 68 H HA 0.520 5.079 4.556 0.004 0.000 0.335 68 H C -0.762 174.587 175.328 0.035 0.000 1.136 68 H CA -0.407 55.672 56.048 0.051 0.000 1.264 68 H CB 1.923 31.705 29.762 0.033 0.000 1.486 68 H HN 0.273 nan 8.280 nan 0.000 0.517 69 L N 4.036 125.338 121.223 0.132 0.000 2.356 69 L HA 0.559 4.901 4.340 0.003 0.000 0.277 69 L C -1.077 175.837 176.870 0.074 0.000 0.996 69 L CA -0.775 54.111 54.840 0.077 0.000 0.822 69 L CB 1.185 43.271 42.059 0.046 0.000 1.256 69 L HN 0.541 nan 8.230 nan 0.000 0.413 70 V N 2.986 122.932 119.914 0.054 0.000 2.960 70 V HA 0.667 4.789 4.120 0.003 0.000 0.315 70 V C -0.841 175.269 176.094 0.027 0.000 1.087 70 V CA -0.906 61.417 62.300 0.038 0.000 0.982 70 V CB 1.987 33.828 31.823 0.030 0.000 1.039 70 V HN 0.699 nan 8.190 nan 0.000 0.437 71 L N 3.205 124.441 121.223 0.021 0.000 2.307 71 L HA 0.671 5.013 4.340 0.003 0.000 0.284 71 L C 0.068 176.946 176.870 0.013 0.000 1.023 71 L CA -0.635 54.215 54.840 0.017 0.000 0.810 71 L CB 1.668 43.737 42.059 0.015 0.000 1.231 71 L HN 0.685 nan 8.230 nan 0.000 0.423 72 R N 3.664 124.171 120.500 0.012 0.000 2.310 72 R HA 0.400 4.741 4.340 0.003 0.000 0.316 72 R C -1.071 175.234 176.300 0.009 0.000 1.004 72 R CA -0.865 55.241 56.100 0.010 0.000 0.900 72 R CB 0.926 31.232 30.300 0.010 0.000 1.152 72 R HN 0.428 nan 8.270 nan 0.000 0.513 73 L N 3.311 124.539 121.223 0.008 0.000 2.464 73 L HA 0.289 4.631 4.340 0.003 0.000 0.264 73 L C 1.164 178.037 176.870 0.006 0.000 1.199 73 L CA 0.201 55.045 54.840 0.007 0.000 0.818 73 L CB 0.222 42.285 42.059 0.006 0.000 1.102 73 L HN 0.363 nan 8.230 nan 0.000 0.473 74 R N 1.024 121.528 120.500 0.006 0.000 2.698 74 R HA 0.161 4.503 4.340 0.003 0.000 0.266 74 R C 0.723 177.026 176.300 0.005 0.000 1.026 74 R CA 0.358 56.462 56.100 0.005 0.000 1.102 74 R CB -0.243 30.060 30.300 0.005 0.000 0.978 74 R HN 0.891 nan 8.270 nan 0.000 0.436 75 G N 0.000 108.803 108.800 0.005 0.000 5.446 75 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 75 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 75 G CA 0.000 45.102 45.100 0.004 0.000 0.502 75 G HN 0.000 nan 8.290 nan 0.000 0.925