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 1u2m_1_B DATA FIRST_RESID 23 DATA SEQUENCE KIAIVNXGSL FQQVAQKTGV SNTLENEFKG RASELQRXET DLQAKXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXRQ TFAQKAQAFE QDRARRSNEE RGKLVTRIQT DATA SEQUENCE AVKSVANSQD IDLVVDANAV AYNSSDVKDI TADVLKQVK 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 23 K HA 0.000 nan 4.320 nan 0.000 0.191 23 K C 0.000 176.596 176.600 -0.007 0.000 0.988 23 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 23 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 24 I N 1.639 122.204 120.570 -0.009 0.000 2.530 24 I HA 0.601 4.771 4.170 -0.000 0.000 0.297 24 I C -0.692 175.414 176.117 -0.017 0.000 1.011 24 I CA -0.881 60.412 61.300 -0.012 0.000 1.107 24 I CB 1.973 39.965 38.000 -0.012 0.000 1.285 24 I HN 0.209 nan 8.210 nan 0.000 0.436 25 A N 6.194 129.004 122.820 -0.017 0.000 2.532 25 A HA 0.934 5.254 4.320 -0.000 0.000 0.290 25 A C -0.952 176.618 177.584 -0.022 0.000 1.143 25 A CA -0.612 51.412 52.037 -0.022 0.000 0.728 25 A CB 1.948 20.938 19.000 -0.016 0.000 1.317 25 A HN 0.733 nan 8.150 nan 0.000 0.414 26 I N -2.134 118.421 120.570 -0.026 0.000 2.892 26 I HA 0.911 5.081 4.170 -0.000 0.000 0.306 26 I C -1.187 174.920 176.117 -0.016 0.000 1.078 26 I CA -1.204 60.082 61.300 -0.023 0.000 1.032 26 I CB 1.934 39.914 38.000 -0.033 0.000 1.229 26 I HN 0.584 nan 8.210 nan 0.000 0.435 27 V N 3.510 123.418 119.914 -0.009 0.000 2.851 27 V HA 0.450 4.570 4.120 -0.000 0.000 0.307 27 V C -0.998 175.097 176.094 0.003 0.000 1.129 27 V CA -0.385 61.914 62.300 -0.002 0.000 0.932 27 V CB 1.973 33.798 31.823 0.003 0.000 1.024 27 V HN 0.977 nan 8.190 nan 0.000 0.426 31 S N 0.525 116.270 115.700 0.075 0.000 2.356 31 S HA 0.013 4.483 4.470 -0.000 0.000 0.223 31 S C 2.479 177.124 174.600 0.075 0.000 1.032 31 S CA 1.714 59.954 58.200 0.066 0.000 1.005 31 S CB -0.386 62.837 63.200 0.038 0.000 0.867 31 S HN 0.302 nan 8.310 nan 0.000 0.449 32 L N -0.137 121.132 121.223 0.077 0.000 2.042 32 L HA -0.070 4.270 4.340 -0.000 0.000 0.210 32 L C 2.390 179.307 176.870 0.078 0.000 1.076 32 L CA 1.883 56.761 54.840 0.063 0.000 0.749 32 L CB -0.664 41.431 42.059 0.060 0.000 0.893 32 L HN 0.399 nan 8.230 nan 0.000 0.432 33 F N 0.640 120.588 119.950 -0.003 0.000 2.134 33 F HA -0.289 4.238 4.527 -0.000 0.000 0.299 33 F C 2.741 178.540 175.800 -0.002 0.000 1.097 33 F CA 1.954 59.953 58.000 -0.003 0.000 1.264 33 F CB -0.199 38.799 39.000 -0.004 0.000 1.001 33 F HN 0.065 nan 8.300 nan 0.000 0.479 34 Q N 0.026 119.927 119.800 0.169 0.000 2.020 34 Q HA -0.271 4.069 4.340 -0.000 0.000 0.202 34 Q C 2.237 178.212 176.000 -0.042 0.000 0.982 34 Q CA 2.199 58.047 55.803 0.074 0.000 0.838 34 Q CB -0.253 28.548 28.738 0.105 0.000 0.899 34 Q HN 0.580 nan 8.270 nan 0.000 0.423 35 Q N -0.599 119.186 119.800 -0.025 0.000 2.084 35 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 35 Q C 2.191 178.142 176.000 -0.082 0.000 0.978 35 Q CA 1.677 57.456 55.803 -0.040 0.000 0.844 35 Q CB 0.068 28.796 28.738 -0.018 0.000 0.898 35 Q HN 0.270 nan 8.270 nan 0.000 0.426 36 V N 0.900 120.741 119.914 -0.121 0.000 2.427 36 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 36 V C 2.239 178.207 176.094 -0.209 0.000 1.051 36 V CA 1.651 63.862 62.300 -0.149 0.000 1.048 36 V CB -0.884 30.848 31.823 -0.151 0.000 0.666 36 V HN 0.379 nan 8.190 nan 0.000 0.456 37 A N -0.529 122.089 122.820 -0.336 0.000 1.902 37 A HA -0.308 4.012 4.320 -0.000 0.000 0.217 37 A C 2.261 179.746 177.584 -0.165 0.000 1.181 37 A CA 2.135 53.972 52.037 -0.335 0.000 0.623 37 A CB -0.541 18.166 19.000 -0.488 0.000 0.818 37 A HN 0.597 nan 8.150 nan 0.000 0.443 38 Q N -0.225 119.502 119.800 -0.122 0.000 2.050 38 Q HA -0.240 4.100 4.340 -0.000 0.000 0.202 38 Q C 2.154 178.120 176.000 -0.057 0.000 0.980 38 Q CA 2.130 57.893 55.803 -0.066 0.000 0.840 38 Q CB -0.196 28.516 28.738 -0.044 0.000 0.898 38 Q HN 0.669 nan 8.270 nan 0.000 0.424 39 K N -0.398 119.964 120.400 -0.063 0.000 2.211 39 K HA -0.105 4.215 4.320 -0.000 0.000 0.203 39 K C 1.788 178.358 176.600 -0.049 0.000 1.050 39 K CA 1.663 57.920 56.287 -0.049 0.000 0.945 39 K CB -0.004 32.468 32.500 -0.047 0.000 0.732 39 K HN 0.418 nan 8.250 nan 0.000 0.451 40 T N -3.608 110.906 114.554 -0.067 0.000 3.057 40 T HA 0.156 4.506 4.350 -0.000 0.000 0.254 40 T C 1.275 175.947 174.700 -0.046 0.000 1.094 40 T CA 0.434 62.499 62.100 -0.057 0.000 1.088 40 T CB 0.151 68.975 68.868 -0.073 0.000 0.934 40 T HN 0.321 nan 8.240 nan 0.000 0.497 41 G N 0.905 109.676 108.800 -0.048 0.000 2.198 41 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.260 41 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.260 41 G C 0.868 175.753 174.900 -0.025 0.000 1.025 41 G CA 0.403 45.484 45.100 -0.031 0.000 0.769 41 G HN 0.649 nan 8.290 nan 0.000 0.507 42 V N 0.009 119.897 119.914 -0.042 0.000 2.380 42 V HA -0.180 3.940 4.120 -0.000 0.000 0.251 42 V C 2.697 178.794 176.094 0.004 0.000 1.063 42 V CA 3.418 65.703 62.300 -0.025 0.000 1.055 42 V CB -0.156 31.636 31.823 -0.052 0.000 0.657 42 V HN 0.643 nan 8.190 nan 0.000 0.455 43 S N -0.228 115.472 115.700 0.001 0.000 2.355 43 S HA -0.196 4.274 4.470 -0.000 0.000 0.222 43 S C 1.716 176.337 174.600 0.035 0.000 1.031 43 S CA 2.140 60.355 58.200 0.024 0.000 0.993 43 S CB -0.545 62.667 63.200 0.021 0.000 0.859 43 S HN 0.838 nan 8.310 nan 0.000 0.453 44 N N -0.402 118.313 118.700 0.024 0.000 2.331 44 N HA -0.046 4.694 4.740 -0.000 0.000 0.180 44 N C 1.461 176.992 175.510 0.035 0.000 1.019 44 N CA 1.368 54.436 53.050 0.029 0.000 0.881 44 N CB -0.098 38.400 38.487 0.018 0.000 0.972 44 N HN 0.324 nan 8.380 nan 0.000 0.435 45 T N 1.297 115.868 114.554 0.028 0.000 2.821 45 T HA 0.004 4.354 4.350 -0.000 0.000 0.267 45 T C 1.933 176.664 174.700 0.051 0.000 1.046 45 T CA 0.632 62.748 62.100 0.026 0.000 1.139 45 T CB -0.023 68.853 68.868 0.013 0.000 0.871 45 T HN 0.158 nan 8.240 nan 0.000 0.454 46 L N 0.509 121.779 121.223 0.080 0.000 2.156 46 L HA 0.015 4.355 4.340 -0.000 0.000 0.208 46 L C 2.761 179.759 176.870 0.213 0.000 1.095 46 L CA 1.095 56.028 54.840 0.155 0.000 0.770 46 L CB -0.352 41.790 42.059 0.137 0.000 0.914 46 L HN 0.326 nan 8.230 nan 0.000 0.439 47 E N 0.453 120.737 120.200 0.139 0.000 2.028 47 E HA -0.230 4.120 4.350 -0.000 0.000 0.191 47 E C 1.851 178.536 176.600 0.143 0.000 0.988 47 E CA 1.260 57.748 56.400 0.148 0.000 0.799 47 E CB 0.127 29.884 29.700 0.095 0.000 0.755 47 E HN 0.415 nan 8.360 nan 0.000 0.447 48 N N 1.066 119.816 118.700 0.084 0.000 2.094 48 N HA -0.229 4.511 4.740 -0.000 0.000 0.191 48 N C 1.646 177.167 175.510 0.019 0.000 1.023 48 N CA 1.325 54.404 53.050 0.048 0.000 0.857 48 N CB -0.420 38.080 38.487 0.022 0.000 1.013 48 N HN 0.352 nan 8.380 nan 0.000 0.426 49 E N -1.083 119.115 120.200 -0.004 0.000 2.204 49 E HA -0.110 4.240 4.350 -0.000 0.000 0.195 49 E C 0.486 176.866 176.600 -0.367 0.000 0.990 49 E CA 0.872 57.159 56.400 -0.188 0.000 0.821 49 E CB 0.027 29.586 29.700 -0.234 0.000 0.750 49 E HN 0.338 nan 8.360 nan 0.000 0.477 50 F N -0.299 119.693 119.950 0.070 0.000 2.706 50 F HA 0.181 4.708 4.527 -0.000 0.000 0.313 50 F C 1.738 177.657 175.800 0.199 0.000 1.096 50 F CA -0.117 57.977 58.000 0.156 0.000 1.219 50 F CB 0.463 39.533 39.000 0.117 0.000 1.051 50 F HN -0.067 nan 8.300 nan 0.000 0.568 51 K N 0.281 120.822 120.400 0.235 0.000 2.097 51 K HA -0.025 4.295 4.320 -0.000 0.000 0.206 51 K C 2.233 178.905 176.600 0.120 0.000 1.049 51 K CA 1.662 58.051 56.287 0.170 0.000 0.933 51 K CB -0.990 31.574 32.500 0.106 0.000 0.717 51 K HN 0.166 nan 8.250 nan 0.000 0.442 52 G N 1.765 110.618 108.800 0.087 0.000 2.511 52 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.216 52 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.216 52 G C 1.489 176.423 174.900 0.058 0.000 1.218 52 G CA 0.959 46.090 45.100 0.052 0.000 0.788 52 G HN 0.310 nan 8.290 nan 0.000 0.560 53 R N 0.695 121.257 120.500 0.103 0.000 2.159 53 R HA -0.001 4.339 4.340 -0.000 0.000 0.237 53 R C 2.865 179.126 176.300 -0.066 0.000 1.131 53 R CA 1.000 57.158 56.100 0.097 0.000 0.982 53 R CB -0.310 30.161 30.300 0.285 0.000 0.868 53 R HN 0.380 nan 8.270 nan 0.000 0.453 54 A N 0.379 123.205 122.820 0.009 0.000 1.872 54 A HA -0.083 4.237 4.320 -0.000 0.000 0.214 54 A C 2.206 179.720 177.584 -0.116 0.000 1.187 54 A CA 1.369 53.300 52.037 -0.178 0.000 0.614 54 A CB -0.341 18.731 19.000 0.121 0.000 0.826 54 A HN 0.185 nan 8.150 nan 0.000 0.442 55 S N -0.700 114.986 115.700 -0.022 0.000 2.368 55 S HA -0.167 4.303 4.470 -0.000 0.000 0.224 55 S C 1.935 176.523 174.600 -0.020 0.000 1.029 55 S CA 1.333 59.527 58.200 -0.010 0.000 0.988 55 S CB -0.278 62.929 63.200 0.011 0.000 0.838 55 S HN 0.740 nan 8.310 nan 0.000 0.462 56 E N 0.649 120.833 120.200 -0.025 0.000 2.209 56 E HA -0.153 4.197 4.350 -0.000 0.000 0.196 56 E C 1.775 178.368 176.600 -0.012 0.000 0.993 56 E CA 0.821 57.212 56.400 -0.015 0.000 0.819 56 E CB -0.073 29.619 29.700 -0.012 0.000 0.745 56 E HN 0.455 nan 8.360 nan 0.000 0.477 57 L N 0.147 121.331 121.223 -0.065 0.000 2.168 57 L HA -0.077 4.263 4.340 -0.000 0.000 0.203 57 L C 2.830 179.753 176.870 0.087 0.000 1.078 57 L CA 0.764 55.595 54.840 -0.015 0.000 0.780 57 L CB -0.339 41.568 42.059 -0.254 0.000 0.939 57 L HN 0.237 nan 8.230 nan 0.000 0.451 58 Q N 1.142 120.950 119.800 0.012 0.000 2.002 58 Q HA -0.189 4.151 4.340 -0.000 0.000 0.204 58 Q C 1.080 177.091 176.000 0.019 0.000 0.988 58 Q CA 1.231 57.050 55.803 0.026 0.000 0.843 58 Q CB 0.038 28.780 28.738 0.007 0.000 0.908 58 Q HN 0.444 nan 8.270 nan 0.000 0.420 62 T N -0.656 113.823 114.554 -0.126 0.000 2.822 62 T HA -0.140 4.210 4.350 -0.000 0.000 0.270 62 T C 1.235 175.879 174.700 -0.093 0.000 1.064 62 T CA 1.776 63.820 62.100 -0.093 0.000 1.131 62 T CB -0.509 68.327 68.868 -0.053 0.000 0.858 62 T HN 0.141 nan 8.240 nan 0.000 0.483 63 D N 0.571 120.914 120.400 -0.095 0.000 2.144 63 D HA 0.073 4.713 4.640 -0.000 0.000 0.200 63 D C 1.784 178.026 176.300 -0.097 0.000 0.978 63 D CA 0.539 54.494 54.000 -0.076 0.000 0.833 63 D CB -0.248 40.519 40.800 -0.056 0.000 0.961 63 D HN 0.292 nan 8.370 nan 0.000 0.470 64 L N -0.027 121.101 121.223 -0.160 0.000 2.202 64 L HA 0.056 4.396 4.340 -0.000 0.000 0.205 64 L C 2.535 179.309 176.870 -0.160 0.000 1.083 64 L CA 1.207 55.943 54.840 -0.174 0.000 0.790 64 L CB -0.800 41.089 42.059 -0.285 0.000 0.942 64 L HN 0.015 nan 8.230 nan 0.000 0.452 65 Q N -0.214 119.478 119.800 -0.179 0.000 2.226 65 Q HA 0.088 4.428 4.340 -0.000 0.000 0.204 65 Q C 1.695 177.644 176.000 -0.084 0.000 0.975 65 Q CA 1.280 57.004 55.803 -0.131 0.000 0.866 65 Q CB -1.198 27.464 28.738 -0.126 0.000 0.915 65 Q HN 0.569 nan 8.270 nan 0.000 0.440 66 A N 0.324 123.098 122.820 -0.076 0.000 2.840 66 A HA 0.463 4.783 4.320 -0.000 0.000 0.269 66 A C 0.258 177.814 177.584 -0.047 0.000 1.439 66 A CA 0.014 52.019 52.037 -0.053 0.000 1.083 66 A CB -0.190 18.782 19.000 -0.046 0.000 1.019 66 A HN 0.489 nan 8.150 nan 0.000 0.607 92 Q N -0.101 119.750 119.800 0.085 0.000 2.311 92 Q HA 0.103 4.443 4.340 -0.000 0.000 0.203 92 Q C 2.117 178.160 176.000 0.073 0.000 0.954 92 Q CA 1.947 57.793 55.803 0.071 0.000 0.885 92 Q CB -0.481 28.284 28.738 0.045 0.000 0.963 92 Q HN 0.569 nan 8.270 nan 0.000 0.471 93 T N -0.351 114.257 114.554 0.089 0.000 3.035 93 T HA 0.097 4.447 4.350 -0.000 0.000 0.259 93 T C 1.432 176.191 174.700 0.099 0.000 1.078 93 T CA 0.675 62.821 62.100 0.077 0.000 1.132 93 T CB -0.255 68.656 68.868 0.072 0.000 0.900 93 T HN 0.568 nan 8.240 nan 0.000 0.480 94 F N 2.594 122.545 119.950 0.001 0.000 2.060 94 F HA 0.086 4.613 4.527 0.000 0.000 0.295 94 F C 2.461 178.263 175.800 0.003 0.000 1.120 94 F CA 1.168 59.166 58.000 -0.004 0.000 1.205 94 F CB -0.756 38.239 39.000 -0.010 0.000 0.986 94 F HN 0.124 nan 8.300 nan 0.000 0.470 95 A N -0.068 122.782 122.820 0.049 0.000 1.908 95 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 95 A C 2.117 179.650 177.584 -0.085 0.000 1.181 95 A CA 2.377 54.387 52.037 -0.045 0.000 0.627 95 A CB -1.661 17.380 19.000 0.069 0.000 0.818 95 A HN 0.570 nan 8.150 nan 0.000 0.445 96 Q N -0.491 119.288 119.800 -0.036 0.000 2.472 96 Q HA 0.085 4.425 4.340 -0.000 0.000 0.208 96 Q C 1.903 177.879 176.000 -0.041 0.000 0.958 96 Q CA 1.669 57.457 55.803 -0.025 0.000 0.932 96 Q CB -0.578 28.161 28.738 0.002 0.000 1.007 96 Q HN 0.814 nan 8.270 nan 0.000 0.508 97 K N -1.556 118.787 120.400 -0.096 0.000 2.329 97 K HA 0.345 4.665 4.320 -0.000 0.000 0.198 97 K C 2.217 178.740 176.600 -0.128 0.000 1.085 97 K CA 0.769 57.004 56.287 -0.086 0.000 0.961 97 K CB 0.133 32.581 32.500 -0.086 0.000 0.971 97 K HN 0.347 nan 8.250 nan 0.000 0.502 98 A N 0.973 123.605 122.820 -0.313 0.000 2.066 98 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 98 A C 2.169 179.716 177.584 -0.062 0.000 1.157 98 A CA 1.719 53.568 52.037 -0.312 0.000 0.670 98 A CB -0.627 17.971 19.000 -0.669 0.000 0.804 98 A HN 0.486 nan 8.150 nan 0.000 0.453 99 Q N -0.768 118.994 119.800 -0.064 0.000 2.033 99 Q HA 0.211 4.551 4.340 -0.000 0.000 0.196 99 Q C 2.493 178.506 176.000 0.020 0.000 0.970 99 Q CA 2.069 57.863 55.803 -0.014 0.000 0.828 99 Q CB -1.329 27.395 28.738 -0.023 0.000 0.895 99 Q HN 1.071 nan 8.270 nan 0.000 0.440 100 A N -0.072 122.766 122.820 0.031 0.000 1.908 100 A HA -0.041 4.279 4.320 -0.000 0.000 0.218 100 A C 2.124 179.762 177.584 0.089 0.000 1.181 100 A CA 1.765 53.831 52.037 0.049 0.000 0.627 100 A CB -0.738 18.294 19.000 0.054 0.000 0.818 100 A HN 0.840 nan 8.150 nan 0.000 0.445 101 F N 0.811 120.744 119.950 -0.028 0.000 2.095 101 F HA -0.196 4.331 4.527 0.000 0.000 0.298 101 F C 2.118 177.870 175.800 -0.080 0.000 1.104 101 F CA 2.378 60.377 58.000 -0.002 0.000 1.232 101 F CB -0.334 38.655 39.000 -0.018 0.000 0.987 101 F HN 0.263 nan 8.300 nan 0.000 0.475 102 E N 0.465 120.653 120.200 -0.021 0.000 2.070 102 E HA -0.251 4.099 4.350 -0.000 0.000 0.197 102 E C 2.227 178.674 176.600 -0.254 0.000 1.004 102 E CA 1.928 58.219 56.400 -0.180 0.000 0.805 102 E CB -0.384 29.304 29.700 -0.020 0.000 0.744 102 E HN 0.627 nan 8.360 nan 0.000 0.451 103 Q N 0.003 119.717 119.800 -0.143 0.000 2.020 103 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 103 Q C 1.926 177.836 176.000 -0.149 0.000 0.982 103 Q CA 1.475 57.208 55.803 -0.116 0.000 0.838 103 Q CB -0.145 28.562 28.738 -0.052 0.000 0.899 103 Q HN 0.323 nan 8.270 nan 0.000 0.423 104 D N 0.263 120.586 120.400 -0.127 0.000 2.149 104 D HA -0.209 4.431 4.640 -0.000 0.000 0.194 104 D C 1.865 178.047 176.300 -0.197 0.000 1.001 104 D CA 1.208 55.181 54.000 -0.046 0.000 0.849 104 D CB -0.170 40.713 40.800 0.139 0.000 0.939 104 D HN 0.175 nan 8.370 nan 0.000 0.449 105 R N 0.639 120.699 120.500 -0.733 0.000 2.066 105 R HA -0.072 4.268 4.340 -0.000 0.000 0.232 105 R C 2.268 178.278 176.300 -0.485 0.000 1.131 105 R CA 1.421 56.842 56.100 -1.133 0.000 0.955 105 R CB -0.146 29.257 30.300 -1.494 0.000 0.851 105 R HN 0.088 nan 8.270 nan 0.000 0.432 106 A N 1.284 123.899 122.820 -0.343 0.000 1.877 106 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 106 A C 2.202 179.716 177.584 -0.117 0.000 1.186 106 A CA 1.602 53.525 52.037 -0.190 0.000 0.620 106 A CB -0.674 18.238 19.000 -0.148 0.000 0.822 106 A HN 0.445 nan 8.150 nan 0.000 0.443 107 R N -0.922 119.520 120.500 -0.097 0.000 2.080 107 R HA -0.166 4.174 4.340 -0.000 0.000 0.236 107 R C 2.288 178.581 176.300 -0.012 0.000 1.137 107 R CA 1.547 57.622 56.100 -0.041 0.000 0.943 107 R CB -0.278 30.009 30.300 -0.021 0.000 0.846 107 R HN 0.323 nan 8.270 nan 0.000 0.431 108 R N 0.160 120.666 120.500 0.009 0.000 2.096 108 R HA -0.079 4.261 4.340 -0.000 0.000 0.235 108 R C 2.421 178.748 176.300 0.046 0.000 1.127 108 R CA 1.455 57.598 56.100 0.072 0.000 0.968 108 R CB -0.827 29.608 30.300 0.225 0.000 0.861 108 R HN 0.277 nan 8.270 nan 0.000 0.440 109 S N 1.054 116.750 115.700 -0.006 0.000 2.368 109 S HA -0.079 4.391 4.470 -0.000 0.000 0.224 109 S C 1.615 176.230 174.600 0.025 0.000 1.029 109 S CA 0.989 59.192 58.200 0.005 0.000 0.988 109 S CB -0.055 63.119 63.200 -0.043 0.000 0.838 109 S HN 0.304 nan 8.310 nan 0.000 0.462 110 N N 1.280 119.981 118.700 0.002 0.000 2.104 110 N HA -0.104 4.636 4.740 -0.000 0.000 0.190 110 N C 1.705 177.232 175.510 0.029 0.000 1.024 110 N CA 1.346 54.400 53.050 0.008 0.000 0.853 110 N CB -0.483 37.997 38.487 -0.011 0.000 1.008 110 N HN 0.604 nan 8.380 nan 0.000 0.424 111 E N 0.700 120.917 120.200 0.029 0.000 2.051 111 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 111 E C 1.671 178.301 176.600 0.050 0.000 0.991 111 E CA 0.861 57.282 56.400 0.035 0.000 0.799 111 E CB 0.069 29.788 29.700 0.032 0.000 0.748 111 E HN 0.269 nan 8.360 nan 0.000 0.449 112 E N 0.367 120.602 120.200 0.059 0.000 2.150 112 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 112 E C 2.008 178.671 176.600 0.106 0.000 0.985 112 E CA 0.784 57.223 56.400 0.064 0.000 0.814 112 E CB -0.197 29.538 29.700 0.058 0.000 0.752 112 E HN 0.196 nan 8.360 nan 0.000 0.466 113 R N 0.514 121.106 120.500 0.153 0.000 2.073 113 R HA -0.087 4.253 4.340 -0.000 0.000 0.234 113 R C 2.385 178.823 176.300 0.229 0.000 1.134 113 R CA 1.820 58.093 56.100 0.289 0.000 0.952 113 R CB -0.705 29.700 30.300 0.176 0.000 0.850 113 R HN 0.178 nan 8.270 nan 0.000 0.433 114 G N 0.747 109.615 108.800 0.112 0.000 2.442 114 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.219 114 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.219 114 G C 1.209 176.156 174.900 0.078 0.000 1.141 114 G CA 0.881 46.027 45.100 0.077 0.000 0.763 114 G HN 0.354 nan 8.290 nan 0.000 0.554 115 K N -0.696 119.746 120.400 0.070 0.000 2.148 115 K HA 0.061 4.381 4.320 -0.000 0.000 0.204 115 K C 2.314 178.944 176.600 0.050 0.000 1.050 115 K CA 0.398 56.713 56.287 0.047 0.000 0.942 115 K CB -0.158 32.360 32.500 0.030 0.000 0.724 115 K HN 0.152 nan 8.250 nan 0.000 0.446 116 L N 0.456 121.725 121.223 0.076 0.000 2.044 116 L HA -0.129 4.211 4.340 -0.000 0.000 0.205 116 L C 2.143 179.080 176.870 0.112 0.000 1.075 116 L CA 1.327 56.194 54.840 0.045 0.000 0.747 116 L CB -0.551 41.475 42.059 -0.054 0.000 0.903 116 L HN -0.082 nan 8.230 nan 0.000 0.435 117 V N -0.878 119.153 119.914 0.195 0.000 2.332 117 V HA -0.341 3.779 4.120 -0.000 0.000 0.248 117 V C 2.460 178.603 176.094 0.082 0.000 1.055 117 V CA 2.215 64.609 62.300 0.158 0.000 1.038 117 V CB -0.942 30.951 31.823 0.118 0.000 0.651 117 V HN 0.483 nan 8.190 nan 0.000 0.450 118 T N -0.427 114.164 114.554 0.061 0.000 2.684 118 T HA -0.221 4.129 4.350 -0.000 0.000 0.267 118 T C 2.066 176.784 174.700 0.029 0.000 1.036 118 T CA 1.701 63.823 62.100 0.037 0.000 1.148 118 T CB -0.254 68.631 68.868 0.029 0.000 0.863 118 T HN 0.434 nan 8.240 nan 0.000 0.436 119 R N 0.218 120.734 120.500 0.027 0.000 2.096 119 R HA 0.073 4.413 4.340 -0.000 0.000 0.235 119 R C 2.383 178.693 176.300 0.016 0.000 1.127 119 R CA 1.077 57.186 56.100 0.014 0.000 0.968 119 R CB -0.378 29.923 30.300 0.002 0.000 0.861 119 R HN 0.413 nan 8.270 nan 0.000 0.440 120 I N 0.524 121.111 120.570 0.029 0.000 2.286 120 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 120 I C 2.237 178.370 176.117 0.028 0.000 1.104 120 I CA 1.246 62.565 61.300 0.032 0.000 1.397 120 I CB -0.213 37.822 38.000 0.059 0.000 1.072 120 I HN 0.204 nan 8.210 nan 0.000 0.417 121 Q N 0.155 119.973 119.800 0.030 0.000 2.124 121 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 121 Q C 2.194 178.203 176.000 0.014 0.000 0.977 121 Q CA 2.077 57.892 55.803 0.021 0.000 0.850 121 Q CB -0.229 28.522 28.738 0.021 0.000 0.901 121 Q HN 0.460 nan 8.270 nan 0.000 0.429 122 T N 0.646 115.207 114.554 0.013 0.000 2.759 122 T HA -0.181 4.169 4.350 -0.000 0.000 0.269 122 T C 1.832 176.536 174.700 0.006 0.000 1.042 122 T CA 1.271 63.376 62.100 0.008 0.000 1.140 122 T CB -0.237 68.635 68.868 0.007 0.000 0.864 122 T HN 0.409 nan 8.240 nan 0.000 0.455 123 A N 0.783 123.607 122.820 0.007 0.000 1.929 123 A HA 0.026 4.346 4.320 -0.000 0.000 0.216 123 A C 2.562 180.149 177.584 0.005 0.000 1.176 123 A CA 0.976 53.016 52.037 0.005 0.000 0.628 123 A CB -0.831 18.171 19.000 0.004 0.000 0.816 123 A HN 0.351 nan 8.150 nan 0.000 0.444 124 V N 0.542 120.460 119.914 0.008 0.000 2.287 124 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 124 V C 2.554 178.650 176.094 0.004 0.000 1.053 124 V CA 2.482 64.786 62.300 0.006 0.000 1.027 124 V CB -0.702 31.126 31.823 0.009 0.000 0.646 124 V HN 0.731 nan 8.190 nan 0.000 0.447 125 K N 0.094 120.496 120.400 0.004 0.000 2.057 125 K HA -0.220 4.100 4.320 -0.000 0.000 0.207 125 K C 2.485 179.086 176.600 0.001 0.000 1.049 125 K CA 1.844 58.133 56.287 0.002 0.000 0.931 125 K CB -0.376 32.126 32.500 0.003 0.000 0.714 125 K HN 0.408 nan 8.250 nan 0.000 0.440 126 S N -0.051 115.650 115.700 0.001 0.000 2.359 126 S HA -0.124 4.346 4.470 -0.000 0.000 0.224 126 S C 1.931 176.531 174.600 -0.000 0.000 1.035 126 S CA 1.568 59.769 58.200 0.000 0.000 1.018 126 S CB -0.311 62.890 63.200 0.000 0.000 0.876 126 S HN 0.232 nan 8.310 nan 0.000 0.448 127 V N 2.213 122.126 119.914 -0.000 0.000 2.307 127 V HA -0.087 4.033 4.120 -0.000 0.000 0.245 127 V C 2.961 179.054 176.094 -0.002 0.000 1.045 127 V CA 1.711 64.010 62.300 -0.001 0.000 1.024 127 V CB -1.465 30.358 31.823 -0.001 0.000 0.651 127 V HN 0.638 nan 8.190 nan 0.000 0.449 128 A N 0.682 123.502 122.820 -0.001 0.000 1.883 128 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 128 A C 2.049 179.632 177.584 -0.002 0.000 1.186 128 A CA 2.205 54.240 52.037 -0.002 0.000 0.624 128 A CB -0.712 18.287 19.000 -0.002 0.000 0.822 128 A HN 0.605 nan 8.150 nan 0.000 0.444 129 N N 0.361 119.061 118.700 -0.001 0.000 2.166 129 N HA -0.086 4.654 4.740 -0.000 0.000 0.186 129 N C 1.916 177.425 175.510 -0.002 0.000 1.019 129 N CA 1.549 54.598 53.050 -0.001 0.000 0.856 129 N CB -0.536 37.951 38.487 -0.001 0.000 0.993 129 N HN 0.460 nan 8.380 nan 0.000 0.426 130 S N 1.072 116.771 115.700 -0.002 0.000 2.368 130 S HA -0.080 4.390 4.470 -0.000 0.000 0.225 130 S C 1.468 176.067 174.600 -0.002 0.000 1.030 130 S CA 0.963 59.162 58.200 -0.002 0.000 0.999 130 S CB -0.121 63.078 63.200 -0.002 0.000 0.844 130 S HN 0.461 nan 8.310 nan 0.000 0.459 131 Q N 0.698 120.496 119.800 -0.003 0.000 2.246 131 Q HA 0.117 4.457 4.340 -0.000 0.000 0.202 131 Q C -0.891 175.107 176.000 -0.004 0.000 0.883 131 Q CA -0.157 55.644 55.803 -0.004 0.000 0.952 131 Q CB 0.202 28.937 28.738 -0.005 0.000 1.078 131 Q HN 0.289 nan 8.270 nan 0.000 0.493 132 D N 0.754 121.152 120.400 -0.003 0.000 2.689 132 D HA -0.200 4.440 4.640 -0.000 0.000 0.237 132 D C -0.661 175.637 176.300 -0.003 0.000 1.148 132 D CA 0.972 54.970 54.000 -0.003 0.000 0.656 132 D CB -1.295 39.504 40.800 -0.002 0.000 1.050 132 D HN 0.404 nan 8.370 nan 0.000 0.426 133 I N 0.721 121.289 120.570 -0.004 0.000 2.336 133 I HA 0.093 4.263 4.170 -0.000 0.000 0.292 133 I C 1.322 177.437 176.117 -0.004 0.000 0.991 133 I CA -0.520 60.777 61.300 -0.005 0.000 1.227 133 I CB 1.302 39.298 38.000 -0.006 0.000 1.366 133 I HN -0.225 nan 8.210 nan 0.000 0.466 134 D N 5.261 125.658 120.400 -0.004 0.000 2.367 134 D HA 0.169 4.809 4.640 -0.000 0.000 0.207 134 D C -0.167 176.131 176.300 -0.003 0.000 1.034 134 D CA 0.666 54.665 54.000 -0.003 0.000 0.861 134 D CB 0.975 41.774 40.800 -0.002 0.000 0.943 134 D HN 0.170 nan 8.370 nan 0.000 0.515 135 L N 0.605 121.826 121.223 -0.004 0.000 2.543 135 L HA 0.306 4.646 4.340 -0.000 0.000 0.265 135 L C -1.793 175.074 176.870 -0.006 0.000 0.945 135 L CA -0.621 54.216 54.840 -0.004 0.000 0.869 135 L CB 2.308 44.365 42.059 -0.004 0.000 1.294 135 L HN -0.352 nan 8.230 nan 0.000 0.405 136 V N 5.565 125.476 119.914 -0.005 0.000 2.378 136 V HA 0.594 4.714 4.120 -0.000 0.000 0.288 136 V C -0.308 175.783 176.094 -0.006 0.000 1.016 136 V CA -0.667 61.629 62.300 -0.006 0.000 0.840 136 V CB 1.734 33.555 31.823 -0.004 0.000 0.994 136 V HN 0.526 nan 8.190 nan 0.000 0.431 137 V N 2.961 122.870 119.914 -0.008 0.000 2.532 137 V HA 0.362 4.482 4.120 -0.000 0.000 0.295 137 V C 0.167 176.256 176.094 -0.008 0.000 1.041 137 V CA -0.682 61.613 62.300 -0.008 0.000 0.926 137 V CB 1.925 33.742 31.823 -0.009 0.000 0.992 137 V HN 0.870 nan 8.190 nan 0.000 0.457 138 D N 2.816 123.212 120.400 -0.006 0.000 2.434 138 D HA 0.154 4.794 4.640 -0.000 0.000 0.252 138 D C 1.089 177.385 176.300 -0.007 0.000 1.185 138 D CA 0.512 54.509 54.000 -0.005 0.000 0.886 138 D CB 1.810 42.605 40.800 -0.008 0.000 1.148 138 D HN 0.665 nan 8.370 nan 0.000 0.483 139 A N 4.982 127.798 122.820 -0.007 0.000 2.032 139 A HA -0.252 4.068 4.320 -0.000 0.000 0.221 139 A C 1.825 179.406 177.584 -0.005 0.000 1.165 139 A CA 1.502 53.534 52.037 -0.009 0.000 0.645 139 A CB -0.565 18.430 19.000 -0.009 0.000 0.807 139 A HN 0.798 nan 8.150 nan 0.000 0.453 140 N N 0.410 119.108 118.700 -0.004 0.000 2.573 140 N HA 0.041 4.781 4.740 -0.000 0.000 0.187 140 N C 1.013 176.521 175.510 -0.003 0.000 1.107 140 N CA 1.255 54.303 53.050 -0.004 0.000 0.918 140 N CB -0.249 38.232 38.487 -0.009 0.000 0.966 140 N HN 0.373 nan 8.380 nan 0.000 0.448 141 A N 0.043 122.861 122.820 -0.003 0.000 2.430 141 A HA 0.396 4.716 4.320 -0.000 0.000 0.243 141 A C 0.079 177.665 177.584 0.004 0.000 1.254 141 A CA -0.358 51.679 52.037 -0.001 0.000 0.914 141 A CB 0.491 19.489 19.000 -0.004 0.000 0.998 141 A HN 0.084 nan 8.150 nan 0.000 0.515 142 V N 0.120 120.037 119.914 0.004 0.000 2.448 142 V HA 0.523 4.643 4.120 -0.000 0.000 0.295 142 V C 1.006 177.114 176.094 0.024 0.000 1.025 142 V CA 0.202 62.507 62.300 0.008 0.000 0.859 142 V CB 1.284 33.101 31.823 -0.011 0.000 0.988 142 V HN 0.367 nan 8.190 nan 0.000 0.431 143 A N 4.418 127.269 122.820 0.050 0.000 2.169 143 A HA 0.368 4.688 4.320 -0.000 0.000 0.210 143 A C 0.156 177.836 177.584 0.161 0.000 1.168 143 A CA 0.589 52.674 52.037 0.081 0.000 0.813 143 A CB 0.223 19.266 19.000 0.071 0.000 0.861 143 A HN 0.851 nan 8.150 nan 0.000 0.481 144 Y N -0.182 120.117 120.300 -0.000 0.000 2.521 144 Y HA 0.419 4.969 4.550 -0.000 0.000 0.326 144 Y C -1.793 174.107 175.900 0.001 0.000 1.176 144 Y CA -1.410 56.690 58.100 0.000 0.000 1.079 144 Y CB 0.910 39.370 38.460 0.000 0.000 1.341 144 Y HN 0.368 nan 8.280 nan 0.000 0.456 145 N N 2.039 120.162 118.700 -0.961 0.000 2.324 145 N HA 0.596 5.336 4.740 -0.000 0.000 0.285 145 N C -1.427 173.575 175.510 -0.847 0.000 1.076 145 N CA -0.719 51.943 53.050 -0.648 0.000 0.864 145 N CB 2.053 40.365 38.487 -0.292 0.000 1.632 145 N HN 0.572 nan 8.380 nan 0.000 0.478 146 S N 0.954 116.391 115.700 -0.437 0.000 2.634 146 S HA 0.173 4.643 4.470 -0.000 0.000 0.261 146 S C 1.274 175.791 174.600 -0.139 0.000 1.271 146 S CA 0.015 58.095 58.200 -0.201 0.000 0.985 146 S CB 0.848 64.046 63.200 -0.003 0.000 0.968 146 S HN 0.862 nan 8.310 nan 0.000 0.568 147 S N -0.215 115.448 115.700 -0.062 0.000 2.442 147 S HA -0.124 4.346 4.470 -0.000 0.000 0.236 147 S C 0.894 175.471 174.600 -0.038 0.000 1.007 147 S CA 1.083 59.255 58.200 -0.046 0.000 0.965 147 S CB -0.767 62.422 63.200 -0.018 0.000 0.773 147 S HN 0.727 nan 8.310 nan 0.000 0.504 148 D N 1.136 121.519 120.400 -0.029 0.000 2.378 148 D HA 0.082 4.722 4.640 -0.000 0.000 0.222 148 D C -0.069 176.212 176.300 -0.031 0.000 0.980 148 D CA 0.416 54.403 54.000 -0.022 0.000 0.907 148 D CB 0.037 40.831 40.800 -0.010 0.000 0.899 148 D HN 0.298 nan 8.370 nan 0.000 0.527 149 V N 1.774 121.657 119.914 -0.052 0.000 2.259 149 V HA 0.081 4.201 4.120 -0.000 0.000 0.267 149 V C 0.428 176.487 176.094 -0.059 0.000 1.051 149 V CA -0.919 61.348 62.300 -0.056 0.000 0.830 149 V CB 1.159 32.937 31.823 -0.075 0.000 1.080 149 V HN -0.121 nan 8.190 nan 0.000 0.467 150 K N 3.036 123.411 120.400 -0.040 0.000 2.382 150 K HA 0.094 4.414 4.320 -0.000 0.000 0.275 150 K C -0.157 176.422 176.600 -0.035 0.000 1.009 150 K CA -0.302 55.963 56.287 -0.036 0.000 0.970 150 K CB 0.602 33.088 32.500 -0.024 0.000 0.934 150 K HN 0.624 nan 8.250 nan 0.000 0.479 151 D N 4.955 125.334 120.400 -0.035 0.000 2.359 151 D HA 0.082 4.722 4.640 -0.000 0.000 0.230 151 D C 0.632 176.921 176.300 -0.018 0.000 1.118 151 D CA -0.459 53.524 54.000 -0.029 0.000 0.844 151 D CB 0.566 41.347 40.800 -0.031 0.000 1.059 151 D HN 0.571 nan 8.370 nan 0.000 0.493 152 I N 0.746 121.308 120.570 -0.014 0.000 3.861 152 I HA 0.101 4.271 4.170 -0.000 0.000 0.329 152 I C 1.174 177.288 176.117 -0.004 0.000 1.321 152 I CA -0.459 60.836 61.300 -0.009 0.000 1.126 152 I CB -0.015 37.980 38.000 -0.007 0.000 1.018 152 I HN 0.047 nan 8.210 nan 0.000 0.407 153 T N 2.002 116.554 114.554 -0.004 0.000 2.624 153 T HA -0.280 4.070 4.350 -0.000 0.000 0.268 153 T C 2.163 176.864 174.700 0.001 0.000 1.041 153 T CA 2.346 64.447 62.100 0.002 0.000 1.159 153 T CB -0.237 68.633 68.868 0.003 0.000 0.863 153 T HN 0.655 nan 8.240 nan 0.000 0.434 154 A N 1.807 124.626 122.820 -0.001 0.000 1.902 154 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 154 A C 2.144 179.727 177.584 -0.002 0.000 1.181 154 A CA 1.772 53.808 52.037 -0.002 0.000 0.623 154 A CB -0.627 18.371 19.000 -0.003 0.000 0.818 154 A HN 0.377 nan 8.150 nan 0.000 0.443 155 D N -0.329 120.069 120.400 -0.003 0.000 2.144 155 D HA -0.088 4.552 4.640 -0.000 0.000 0.199 155 D C 2.079 178.377 176.300 -0.002 0.000 0.984 155 D CA 1.342 55.340 54.000 -0.003 0.000 0.834 155 D CB -0.353 40.445 40.800 -0.004 0.000 0.955 155 D HN 0.227 nan 8.370 nan 0.000 0.465 156 V N 1.090 121.004 119.914 -0.000 0.000 2.307 156 V HA -0.198 3.922 4.120 -0.000 0.000 0.245 156 V C 2.504 178.599 176.094 0.001 0.000 1.045 156 V CA 0.912 63.213 62.300 0.002 0.000 1.024 156 V CB -0.471 31.355 31.823 0.005 0.000 0.651 156 V HN 0.124 nan 8.190 nan 0.000 0.449 157 L N 0.628 121.852 121.223 0.001 0.000 2.021 157 L HA -0.260 4.080 4.340 -0.000 0.000 0.215 157 L C 2.382 179.249 176.870 -0.006 0.000 1.074 157 L CA 2.080 56.919 54.840 -0.003 0.000 0.760 157 L CB -0.758 41.300 42.059 -0.003 0.000 0.889 157 L HN 0.267 nan 8.230 nan 0.000 0.433 158 K N -1.224 119.173 120.400 -0.005 0.000 2.360 158 K HA -0.142 4.178 4.320 -0.000 0.000 0.201 158 K C 1.695 178.292 176.600 -0.005 0.000 1.046 158 K CA 0.974 57.257 56.287 -0.005 0.000 0.945 158 K CB -0.076 32.422 32.500 -0.004 0.000 0.750 158 K HN 0.458 nan 8.250 nan 0.000 0.464 159 Q N 0.081 119.878 119.800 -0.004 0.000 2.319 159 Q HA 0.090 4.430 4.340 -0.000 0.000 0.209 159 Q C 0.109 176.106 176.000 -0.005 0.000 0.884 159 Q CA 0.120 55.921 55.803 -0.004 0.000 0.938 159 Q CB 0.516 29.253 28.738 -0.002 0.000 1.098 159 Q HN 0.025 nan 8.270 nan 0.000 0.517 160 V N 2.784 122.695 119.914 -0.006 0.000 2.557 160 V HA 0.248 4.368 4.120 -0.000 0.000 0.301 160 V C 0.737 176.825 176.094 -0.011 0.000 1.026 160 V CA 1.097 63.392 62.300 -0.008 0.000 1.137 160 V CB -0.808 31.008 31.823 -0.013 0.000 0.917 160 V HN 0.568 nan 8.190 nan 0.000 0.484 161 K N 0.000 120.395 120.400 -0.009 0.000 2.780 161 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 161 K CA 0.000 56.281 56.287 -0.009 0.000 0.838 161 K CB 0.000 32.491 32.500 -0.014 0.000 1.064 161 K HN 0.000 nan 8.250 nan 0.000 0.543