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 3bdy_1_V DATA FIRST_RESID 14 DATA SEQUENCE VVKFMDVYQR SYcHPIETLV DIFQEYPDEI EYIFKPSCVP LMRcGGCcND DATA SEQUENCE EGLEcVPTEE SNITMQIMRI KPHQGQHIGE MSFLQHNKcE cRPKK 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 14 V HA 0.000 nan 4.120 nan 0.000 0.244 14 V C 0.000 176.115 176.094 0.035 0.000 1.182 14 V CA 0.000 62.317 62.300 0.029 0.000 1.235 14 V CB 0.000 31.840 31.823 0.028 0.000 1.184 15 V N 4.498 124.436 119.914 0.041 0.000 2.555 15 V HA 0.277 4.397 4.120 -0.000 0.000 0.286 15 V C 0.755 176.889 176.094 0.067 0.000 1.044 15 V CA -0.317 62.011 62.300 0.045 0.000 1.026 15 V CB 1.179 33.028 31.823 0.043 0.000 0.981 15 V HN 0.773 nan 8.190 nan 0.000 0.480 16 K N 2.919 123.357 120.400 0.063 0.000 2.237 16 K HA 0.167 4.487 4.320 -0.000 0.000 0.270 16 K C 0.799 177.476 176.600 0.128 0.000 1.015 16 K CA -0.363 55.979 56.287 0.092 0.000 0.949 16 K CB 0.746 33.285 32.500 0.066 0.000 0.976 16 K HN 0.602 nan 8.250 nan 0.000 0.472 17 F N 2.762 122.728 119.950 0.027 0.000 2.095 17 F HA -0.220 4.307 4.527 -0.000 0.000 0.298 17 F C 1.981 177.819 175.800 0.063 0.000 1.104 17 F CA 1.785 59.809 58.000 0.039 0.000 1.232 17 F CB -0.144 38.863 39.000 0.012 0.000 0.987 17 F HN 0.523 nan 8.300 nan 0.000 0.475 18 M N -0.110 119.380 119.600 -0.182 0.000 2.149 18 M HA -0.250 4.230 4.480 -0.000 0.000 0.261 18 M C 2.053 178.259 176.300 -0.156 0.000 1.064 18 M CA 1.890 57.037 55.300 -0.255 0.000 1.102 18 M CB -0.611 31.937 32.600 -0.086 0.000 1.369 18 M HN 0.208 nan 8.290 nan 0.000 0.408 19 D N -0.374 119.980 120.400 -0.076 0.000 2.084 19 D HA -0.128 4.512 4.640 -0.000 0.000 0.196 19 D C 1.893 178.165 176.300 -0.046 0.000 0.985 19 D CA 1.504 55.477 54.000 -0.045 0.000 0.826 19 D CB 0.200 40.993 40.800 -0.011 0.000 0.978 19 D HN 0.174 nan 8.370 nan 0.000 0.456 20 V N 0.759 120.657 119.914 -0.026 0.000 2.343 20 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 20 V C 2.269 178.354 176.094 -0.015 0.000 1.051 20 V CA 1.376 63.680 62.300 0.007 0.000 1.036 20 V CB -0.887 30.982 31.823 0.077 0.000 0.654 20 V HN 0.204 nan 8.190 nan 0.000 0.451 21 Y N 1.058 121.210 120.300 -0.246 0.000 2.128 21 Y HA -0.330 4.220 4.550 -0.000 0.000 0.284 21 Y C 2.827 178.652 175.900 -0.125 0.000 1.154 21 Y CA 2.425 60.377 58.100 -0.246 0.000 1.149 21 Y CB -0.282 37.836 38.460 -0.569 0.000 0.976 21 Y HN 0.333 nan 8.280 nan 0.000 0.505 22 Q N -0.086 119.646 119.800 -0.113 0.000 2.016 22 Q HA -0.177 4.163 4.340 -0.000 0.000 0.200 22 Q C 2.308 178.229 176.000 -0.131 0.000 0.978 22 Q CA 1.704 57.426 55.803 -0.136 0.000 0.833 22 Q CB -0.199 28.485 28.738 -0.089 0.000 0.895 22 Q HN 0.408 nan 8.270 nan 0.000 0.427 23 R N 0.124 120.562 120.500 -0.103 0.000 2.148 23 R HA -0.050 4.289 4.340 -0.000 0.000 0.227 23 R C 2.313 178.583 176.300 -0.050 0.000 1.103 23 R CA 1.301 57.336 56.100 -0.108 0.000 0.983 23 R CB -0.068 30.198 30.300 -0.057 0.000 0.874 23 R HN 0.337 nan 8.270 nan 0.000 0.451 24 S N -0.888 114.799 115.700 -0.021 0.000 2.575 24 S HA -0.024 4.446 4.470 -0.000 0.000 0.215 24 S C 0.325 174.951 174.600 0.044 0.000 0.966 24 S CA -0.582 57.639 58.200 0.035 0.000 0.911 24 S CB -0.123 63.086 63.200 0.014 0.000 0.780 24 S HN 0.291 nan 8.310 nan 0.000 0.514 25 Y N 1.910 122.129 120.300 -0.135 0.000 2.377 25 Y HA 0.302 4.852 4.550 -0.000 0.000 0.330 25 Y C 0.831 176.770 175.900 0.065 0.000 1.108 25 Y CA -1.097 56.910 58.100 -0.155 0.000 1.308 25 Y CB 0.431 38.713 38.460 -0.296 0.000 1.216 25 Y HN 0.330 nan 8.280 nan 0.000 0.518 26 c N 9.965 128.184 118.600 -0.635 0.000 0.986 26 c HA -0.103 4.467 4.570 -0.000 0.000 0.516 26 c C -0.202 173.776 174.090 -0.187 0.000 1.308 26 c CA 0.962 56.993 56.329 -0.496 0.000 1.877 26 c CB -2.719 39.356 42.510 -0.725 0.000 3.376 26 c HN 0.976 nan 8.230 nan 0.000 0.586 27 H N 4.019 122.993 119.070 -0.159 0.000 2.990 27 H HA 0.613 5.169 4.556 -0.000 0.000 0.336 27 H C -3.386 171.922 175.328 -0.034 0.000 1.306 27 H CA -2.103 53.907 56.048 -0.064 0.000 1.118 27 H CB 0.886 30.637 29.762 -0.018 0.000 1.856 27 H HN 0.262 nan 8.280 nan 0.000 0.538 28 P HA 0.338 nan 4.420 nan 0.000 0.276 28 P C -0.399 176.822 177.300 -0.131 0.000 1.243 28 P CA -0.084 62.977 63.100 -0.065 0.000 0.768 28 P CB 0.786 32.508 31.700 0.035 0.000 0.856 29 I N 0.995 121.449 120.570 -0.192 0.000 2.769 29 I HA 0.289 4.459 4.170 -0.000 0.000 0.298 29 I C -0.160 175.899 176.117 -0.097 0.000 1.128 29 I CA -1.363 59.842 61.300 -0.157 0.000 1.031 29 I CB 2.387 40.221 38.000 -0.277 0.000 1.235 29 I HN 0.227 nan 8.210 nan 0.000 0.423 30 E N 4.159 124.324 120.200 -0.058 0.000 2.417 30 E HA 0.172 4.521 4.350 -0.000 0.000 0.261 30 E C -1.306 175.250 176.600 -0.073 0.000 1.000 30 E CA 0.345 56.708 56.400 -0.062 0.000 0.919 30 E CB 0.616 30.291 29.700 -0.042 0.000 0.955 30 E HN 0.521 nan 8.360 nan 0.000 0.455 31 T N 5.278 119.777 114.554 -0.091 0.000 2.921 31 T HA 0.301 4.651 4.350 -0.000 0.000 0.297 31 T C -0.356 174.285 174.700 -0.098 0.000 1.013 31 T CA -0.697 61.349 62.100 -0.091 0.000 0.990 31 T CB 0.667 69.472 68.868 -0.106 0.000 1.023 31 T HN 0.385 nan 8.240 nan 0.000 0.447 32 L N 3.270 124.445 121.223 -0.080 0.000 2.295 32 L HA 0.484 4.824 4.340 -0.000 0.000 0.288 32 L C -0.397 176.424 176.870 -0.081 0.000 1.079 32 L CA -0.779 54.011 54.840 -0.084 0.000 0.830 32 L CB 0.550 42.573 42.059 -0.060 0.000 1.200 32 L HN 0.354 nan 8.230 nan 0.000 0.438 33 V N 2.262 122.109 119.914 -0.112 0.000 2.370 33 V HA 0.105 4.225 4.120 -0.000 0.000 0.283 33 V C 0.063 176.112 176.094 -0.074 0.000 1.023 33 V CA -0.744 61.502 62.300 -0.092 0.000 0.857 33 V CB 1.856 33.608 31.823 -0.118 0.000 0.985 33 V HN 0.677 nan 8.190 nan 0.000 0.443 34 D N 3.453 123.846 120.400 -0.012 0.000 2.450 34 D HA 0.085 4.725 4.640 -0.000 0.000 0.247 34 D C 1.078 177.419 176.300 0.069 0.000 1.162 34 D CA 0.179 54.205 54.000 0.042 0.000 0.879 34 D CB 0.767 41.621 40.800 0.091 0.000 1.163 34 D HN 0.482 nan 8.370 nan 0.000 0.472 35 I N 3.235 123.846 120.570 0.069 0.000 2.394 35 I HA -0.144 4.026 4.170 -0.000 0.000 0.251 35 I C 1.680 177.881 176.117 0.139 0.000 1.136 35 I CA 0.352 61.684 61.300 0.054 0.000 1.425 35 I CB -0.265 37.615 38.000 -0.200 0.000 1.079 35 I HN 0.532 nan 8.210 nan 0.000 0.425 36 F N 1.761 121.773 119.950 0.104 0.000 2.293 36 F HA -0.182 4.345 4.527 -0.000 0.000 0.300 36 F C 2.426 178.324 175.800 0.163 0.000 1.086 36 F CA 1.515 59.645 58.000 0.217 0.000 1.375 36 F CB -0.255 38.894 39.000 0.248 0.000 1.045 36 F HN 0.031 nan 8.300 nan 0.000 0.516 37 Q N -0.274 119.568 119.800 0.071 0.000 2.230 37 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 37 Q C 1.791 177.756 176.000 -0.059 0.000 0.963 37 Q CA 1.137 56.914 55.803 -0.043 0.000 0.866 37 Q CB -0.012 28.738 28.738 0.019 0.000 0.931 37 Q HN 0.307 nan 8.270 nan 0.000 0.452 38 E N -0.695 119.517 120.200 0.021 0.000 2.435 38 E HA -0.052 4.297 4.350 -0.000 0.000 0.195 38 E C -0.337 176.121 176.600 -0.237 0.000 1.029 38 E CA 0.682 57.062 56.400 -0.033 0.000 0.865 38 E CB 0.428 30.232 29.700 0.174 0.000 0.833 38 E HN 0.351 nan 8.360 nan 0.000 0.510 39 Y N -0.358 119.872 120.300 -0.117 0.000 2.535 39 Y HA 0.233 4.783 4.550 -0.000 0.000 0.351 39 Y C -1.852 173.915 175.900 -0.222 0.000 1.050 39 Y CA -1.878 56.159 58.100 -0.104 0.000 1.168 39 Y CB 1.595 40.035 38.460 -0.032 0.000 1.116 39 Y HN -0.041 nan 8.280 nan 0.000 0.654 40 P HA -0.086 nan 4.420 nan 0.000 0.220 40 P C 0.691 177.850 177.300 -0.235 0.000 1.148 40 P CA 1.452 64.297 63.100 -0.424 0.000 0.803 40 P CB 0.589 32.136 31.700 -0.255 0.000 0.782 41 D N -0.315 120.063 120.400 -0.036 0.000 2.120 41 D HA -0.072 4.568 4.640 -0.000 0.000 0.202 41 D C 0.676 177.068 176.300 0.153 0.000 0.972 41 D CA 0.770 54.804 54.000 0.056 0.000 0.837 41 D CB -0.706 40.131 40.800 0.063 0.000 0.989 41 D HN 0.227 nan 8.370 nan 0.000 0.469 42 E N 0.995 121.346 120.200 0.252 0.000 1.855 42 E HA -0.014 4.336 4.350 -0.000 0.000 0.259 42 E C 0.527 177.324 176.600 0.329 0.000 1.229 42 E CA -0.096 56.488 56.400 0.307 0.000 1.042 42 E CB -0.012 29.951 29.700 0.439 0.000 1.079 42 E HN 0.376 nan 8.360 nan 0.000 0.434 43 I N -0.815 119.880 120.570 0.207 0.000 3.875 43 I HA 0.060 4.230 4.170 -0.000 0.000 0.329 43 I C 1.583 177.680 176.117 -0.034 0.000 1.295 43 I CA 0.301 61.697 61.300 0.159 0.000 1.129 43 I CB -0.032 38.063 38.000 0.158 0.000 1.008 43 I HN 0.200 nan 8.210 nan 0.000 0.413 44 E N 0.621 120.730 120.200 -0.152 0.000 2.112 44 E HA -0.051 4.299 4.350 -0.000 0.000 0.190 44 E C -0.163 176.141 176.600 -0.494 0.000 0.979 44 E CA 0.701 56.857 56.400 -0.407 0.000 0.814 44 E CB 0.157 29.451 29.700 -0.677 0.000 0.762 44 E HN 0.592 nan 8.360 nan 0.000 0.460 45 Y N -0.427 119.765 120.300 -0.180 0.000 2.549 45 Y HA 0.442 4.992 4.550 -0.000 0.000 0.339 45 Y C 0.050 175.627 175.900 -0.538 0.000 1.053 45 Y CA -1.196 56.703 58.100 -0.336 0.000 1.105 45 Y CB 1.468 39.672 38.460 -0.427 0.000 1.258 45 Y HN -0.150 nan 8.280 nan 0.000 0.478 46 I N 1.992 122.391 120.570 -0.284 0.000 2.488 46 I HA 0.270 4.439 4.170 -0.000 0.000 0.299 46 I C -0.989 174.867 176.117 -0.435 0.000 0.984 46 I CA -0.464 60.626 61.300 -0.350 0.000 1.250 46 I CB 0.945 38.855 38.000 -0.149 0.000 1.389 46 I HN 0.393 nan 8.210 nan 0.000 0.488 47 F N 4.473 124.436 119.950 0.021 0.000 2.422 47 F HA 0.518 5.045 4.527 -0.000 0.000 0.333 47 F C 0.207 176.000 175.800 -0.013 0.000 1.095 47 F CA -0.614 57.387 58.000 0.001 0.000 1.038 47 F CB 1.215 40.242 39.000 0.045 0.000 1.156 47 F HN 0.235 nan 8.300 nan 0.000 0.483 48 K N 4.651 125.143 120.400 0.154 0.000 2.578 48 K HA 0.385 4.705 4.320 -0.000 0.000 0.250 48 K C -2.912 173.724 176.600 0.059 0.000 0.955 48 K CA -2.077 54.255 56.287 0.074 0.000 0.825 48 K CB 1.958 34.471 32.500 0.021 0.000 1.151 48 K HN 0.198 nan 8.250 nan 0.000 0.432 49 P HA 0.009 nan 4.420 nan 0.000 0.272 49 P C 0.320 177.666 177.300 0.077 0.000 1.230 49 P CA -0.193 62.930 63.100 0.038 0.000 0.788 49 P CB 1.238 32.940 31.700 0.003 0.000 0.949 50 S N -0.027 115.719 115.700 0.076 0.000 2.461 50 S HA 0.000 4.470 4.470 -0.000 0.000 0.228 50 S C 1.028 175.669 174.600 0.069 0.000 1.005 50 S CA 0.217 58.490 58.200 0.121 0.000 0.942 50 S CB -1.112 62.148 63.200 0.100 0.000 0.776 50 S HN 0.734 nan 8.310 nan 0.000 0.514 51 C N 0.668 119.971 119.300 0.006 0.000 2.802 51 C HA 0.957 5.417 4.460 -0.000 0.000 0.307 51 C C -0.430 174.487 174.990 -0.121 0.000 1.222 51 C CA -0.771 58.215 59.018 -0.052 0.000 1.580 51 C CB 1.172 28.891 27.740 -0.035 0.000 2.119 51 C HN 0.556 nan 8.230 nan 0.000 0.479 52 V N -1.497 118.285 119.914 -0.220 0.000 2.823 52 V HA 0.889 5.009 4.120 -0.000 0.000 0.312 52 V C -2.862 173.080 176.094 -0.253 0.000 1.072 52 V CA -2.020 60.101 62.300 -0.298 0.000 0.937 52 V CB 1.839 33.297 31.823 -0.608 0.000 1.013 52 V HN 0.899 nan 8.190 nan 0.000 0.430 53 P HA 0.527 nan 4.420 nan 0.000 0.291 53 P C -1.102 176.099 177.300 -0.164 0.000 1.340 53 P CA -0.114 62.896 63.100 -0.149 0.000 0.799 53 P CB 1.004 32.643 31.700 -0.101 0.000 0.917 54 L N 3.754 124.878 121.223 -0.165 0.000 2.362 54 L HA 0.511 4.851 4.340 -0.000 0.000 0.271 54 L C 0.625 177.416 176.870 -0.133 0.000 1.002 54 L CA -1.178 53.568 54.840 -0.156 0.000 0.818 54 L CB 2.059 44.002 42.059 -0.193 0.000 1.298 54 L HN 0.157 nan 8.230 nan 0.000 0.420 55 M N 3.771 123.306 119.600 -0.108 0.000 2.220 55 M HA 0.300 4.780 4.480 -0.000 0.000 0.343 55 M C -0.412 175.795 176.300 -0.155 0.000 1.470 55 M CA 0.282 55.527 55.300 -0.092 0.000 1.161 55 M CB -0.027 32.550 32.600 -0.040 0.000 1.737 55 M HN 0.434 nan 8.290 nan 0.000 0.464 56 R N 1.518 121.919 120.500 -0.166 0.000 2.771 56 R HA 0.442 4.782 4.340 -0.000 0.000 0.274 56 R C -1.141 175.142 176.300 -0.028 0.000 0.987 56 R CA -0.626 55.333 56.100 -0.236 0.000 0.908 56 R CB 1.505 31.619 30.300 -0.311 0.000 1.213 56 R HN 0.640 nan 8.270 nan 0.000 0.468 57 c N 1.472 120.215 118.600 0.238 0.000 2.648 57 c HA 0.545 5.115 4.570 -0.000 0.000 0.415 57 c C 1.206 175.265 174.090 -0.052 0.000 1.366 57 c CA 0.243 56.613 56.329 0.068 0.000 1.756 57 c CB -0.411 42.141 42.510 0.070 0.000 2.549 57 c HN 0.823 nan 8.230 nan 0.000 0.597 58 G N 1.263 109.960 108.800 -0.171 0.000 2.766 58 G HA2 0.831 4.791 3.960 -0.000 0.000 0.288 58 G HA3 0.831 4.791 3.960 -0.000 0.000 0.288 58 G C -0.369 174.405 174.900 -0.210 0.000 1.408 58 G CA 0.347 45.343 45.100 -0.172 0.000 0.852 58 G HN 1.549 nan 8.290 nan 0.000 0.487 59 G N -1.942 106.775 108.800 -0.140 0.000 2.428 59 G HA2 0.401 4.361 3.960 -0.000 0.000 0.202 59 G HA3 0.401 4.361 3.960 -0.000 0.000 0.202 59 G C -0.084 174.751 174.900 -0.109 0.000 1.247 59 G CA 0.285 45.323 45.100 -0.104 0.000 1.020 59 G HN 2.344 nan 8.290 nan 0.000 0.529 60 C N -2.595 116.627 119.300 -0.130 0.000 2.898 60 C HA 0.760 5.220 4.460 -0.000 0.000 0.304 60 C C 1.253 176.144 174.990 -0.165 0.000 1.237 60 C CA -0.086 58.871 59.018 -0.101 0.000 1.529 60 C CB 0.995 28.724 27.740 -0.019 0.000 2.021 60 C HN 1.268 nan 8.230 nan 0.000 0.474 61 c N 0.923 119.472 118.600 -0.084 0.000 2.865 61 c HA 0.229 4.798 4.570 -0.000 0.000 0.280 61 c C 0.830 175.014 174.090 0.156 0.000 1.255 61 c CA 0.043 56.366 56.329 -0.010 0.000 1.705 61 c CB -1.593 40.903 42.510 -0.023 0.000 2.080 61 c HN 1.005 nan 8.230 nan 0.000 0.591 62 N N 2.043 120.820 118.700 0.128 0.000 2.738 62 N HA -0.158 4.581 4.740 -0.000 0.000 0.249 62 N C -0.971 174.633 175.510 0.157 0.000 1.047 62 N CA 1.442 54.600 53.050 0.179 0.000 0.707 62 N CB -1.030 37.646 38.487 0.315 0.000 0.937 62 N HN 0.642 nan 8.380 nan 0.000 0.545 63 D N -0.410 120.053 120.400 0.105 0.000 2.891 63 D HA 0.190 4.830 4.640 -0.000 0.000 0.224 63 D C 0.726 177.059 176.300 0.055 0.000 1.321 63 D CA -0.400 53.649 54.000 0.082 0.000 0.929 63 D CB 0.956 41.805 40.800 0.082 0.000 1.551 63 D HN 0.013 nan 8.370 nan 0.000 0.574 64 E N 1.664 121.892 120.200 0.047 0.000 2.147 64 E HA -0.109 4.241 4.350 -0.000 0.000 0.199 64 E C 1.419 178.034 176.600 0.025 0.000 1.005 64 E CA 1.421 57.842 56.400 0.034 0.000 0.810 64 E CB 0.165 29.883 29.700 0.030 0.000 0.736 64 E HN 0.446 nan 8.360 nan 0.000 0.460 65 G N -0.040 108.776 108.800 0.026 0.000 3.959 65 G HA2 0.401 4.360 3.960 -0.000 0.000 0.298 65 G HA3 0.401 4.360 3.960 -0.000 0.000 0.298 65 G C -0.247 174.664 174.900 0.018 0.000 1.211 65 G CA -0.287 44.824 45.100 0.019 0.000 1.001 65 G HN -0.068 nan 8.290 nan 0.000 0.561 66 L N -0.133 121.102 121.223 0.019 0.000 2.283 66 L HA 0.725 5.064 4.340 -0.000 0.000 0.259 66 L C -0.480 176.388 176.870 -0.004 0.000 1.027 66 L CA -1.154 53.694 54.840 0.012 0.000 0.828 66 L CB 2.486 44.562 42.059 0.027 0.000 1.380 66 L HN 0.346 nan 8.230 nan 0.000 0.425 67 E N -0.424 119.763 120.200 -0.020 0.000 2.356 67 E HA 0.294 4.644 4.350 -0.000 0.000 0.275 67 E C -1.566 174.994 176.600 -0.066 0.000 0.904 67 E CA -0.852 55.525 56.400 -0.039 0.000 0.757 67 E CB 2.019 31.700 29.700 -0.032 0.000 1.232 67 E HN 0.459 nan 8.360 nan 0.000 0.442 68 c N 3.291 121.836 118.600 -0.090 0.000 2.416 68 c HA 0.522 5.092 4.570 -0.000 0.000 0.355 68 c C 0.123 174.153 174.090 -0.101 0.000 1.211 68 c CA -0.024 56.231 56.329 -0.124 0.000 1.699 68 c CB -1.528 40.886 42.510 -0.160 0.000 2.310 68 c HN 0.484 nan 8.230 nan 0.000 0.539 69 V N 4.908 124.756 119.914 -0.109 0.000 3.040 69 V HA 0.806 4.926 4.120 -0.000 0.000 0.312 69 V C -2.665 173.321 176.094 -0.180 0.000 1.115 69 V CA -2.184 60.038 62.300 -0.130 0.000 0.998 69 V CB 1.924 33.687 31.823 -0.099 0.000 1.042 69 V HN 0.667 nan 8.190 nan 0.000 0.433 70 P HA 0.295 nan 4.420 nan 0.000 0.280 70 P C 0.332 177.517 177.300 -0.192 0.000 1.244 70 P CA 0.104 62.992 63.100 -0.355 0.000 0.784 70 P CB 1.446 32.684 31.700 -0.769 0.000 0.913 71 T N -1.235 113.245 114.554 -0.123 0.000 3.001 71 T HA 0.203 4.553 4.350 -0.000 0.000 0.251 71 T C 0.297 174.967 174.700 -0.050 0.000 1.040 71 T CA 0.065 62.123 62.100 -0.070 0.000 0.985 71 T CB 0.335 69.179 68.868 -0.041 0.000 1.011 71 T HN 0.498 nan 8.240 nan 0.000 0.509 72 E N 0.443 120.614 120.200 -0.049 0.000 2.321 72 E HA 0.367 4.717 4.350 -0.000 0.000 0.281 72 E C -1.763 174.840 176.600 0.005 0.000 0.910 72 E CA -0.486 55.904 56.400 -0.017 0.000 0.770 72 E CB 1.855 31.555 29.700 -0.001 0.000 1.225 72 E HN 0.355 nan 8.360 nan 0.000 0.417 73 E N 1.395 121.607 120.200 0.020 0.000 2.288 73 E HA 0.548 4.897 4.350 -0.000 0.000 0.268 73 E C -1.274 175.356 176.600 0.049 0.000 0.885 73 E CA -0.876 55.560 56.400 0.060 0.000 0.767 73 E CB 2.179 31.914 29.700 0.058 0.000 1.220 73 E HN 0.473 nan 8.360 nan 0.000 0.427 74 S N 1.543 117.279 115.700 0.060 0.000 2.579 74 S HA 0.510 4.980 4.470 -0.000 0.000 0.272 74 S C -1.049 173.580 174.600 0.048 0.000 1.141 74 S CA -1.076 57.150 58.200 0.044 0.000 0.843 74 S CB 1.232 64.454 63.200 0.036 0.000 1.122 74 S HN 0.466 nan 8.310 nan 0.000 0.468 75 N N 0.342 119.066 118.700 0.041 0.000 2.443 75 N HA 0.673 5.413 4.740 -0.000 0.000 0.295 75 N C -1.192 174.352 175.510 0.057 0.000 1.076 75 N CA -0.637 52.442 53.050 0.048 0.000 0.919 75 N CB 1.707 40.212 38.487 0.030 0.000 1.176 75 N HN 0.706 nan 8.380 nan 0.000 0.487 76 I N 0.739 121.362 120.570 0.089 0.000 2.545 76 I HA 0.372 4.542 4.170 -0.000 0.000 0.292 76 I C -0.940 175.261 176.117 0.140 0.000 1.040 76 I CA -0.404 60.956 61.300 0.100 0.000 1.068 76 I CB 1.549 39.606 38.000 0.095 0.000 1.251 76 I HN 0.434 nan 8.210 nan 0.000 0.424 77 T N 8.045 122.659 114.554 0.101 0.000 2.794 77 T HA 0.582 4.932 4.350 -0.000 0.000 0.280 77 T C -0.412 174.360 174.700 0.120 0.000 0.987 77 T CA -0.431 61.726 62.100 0.095 0.000 0.993 77 T CB 1.181 70.075 68.868 0.044 0.000 0.939 77 T HN 0.458 nan 8.240 nan 0.000 0.449 78 M N 2.277 121.977 119.600 0.167 0.000 2.457 78 M HA 0.321 4.801 4.480 -0.000 0.000 0.300 78 M C -0.395 175.970 176.300 0.108 0.000 1.141 78 M CA -0.737 54.652 55.300 0.148 0.000 0.901 78 M CB 2.694 35.417 32.600 0.205 0.000 1.687 78 M HN 0.451 nan 8.290 nan 0.000 0.449 79 Q N 3.192 123.030 119.800 0.064 0.000 2.281 79 Q HA 0.360 4.700 4.340 -0.000 0.000 0.267 79 Q C -0.971 175.055 176.000 0.044 0.000 1.053 79 Q CA 0.207 56.035 55.803 0.042 0.000 0.905 79 Q CB 0.742 29.495 28.738 0.026 0.000 1.195 79 Q HN 0.388 nan 8.270 nan 0.000 0.398 80 I N 2.941 123.536 120.570 0.041 0.000 2.474 80 I HA 0.294 4.464 4.170 -0.000 0.000 0.294 80 I C 0.041 176.155 176.117 -0.005 0.000 1.005 80 I CA -0.866 60.463 61.300 0.048 0.000 1.113 80 I CB 1.629 39.688 38.000 0.098 0.000 1.289 80 I HN 0.675 nan 8.210 nan 0.000 0.436 81 M N 6.419 126.011 119.600 -0.014 0.000 2.200 81 M HA 0.298 4.778 4.480 -0.000 0.000 0.355 81 M C -0.649 175.564 176.300 -0.146 0.000 1.283 81 M CA 0.227 55.470 55.300 -0.095 0.000 1.124 81 M CB 0.357 32.920 32.600 -0.061 0.000 1.625 81 M HN 0.468 nan 8.290 nan 0.000 0.463 82 R N 6.029 126.286 120.500 -0.403 0.000 2.451 82 R HA 0.562 4.902 4.340 -0.000 0.000 0.307 82 R C -1.404 174.599 176.300 -0.496 0.000 0.965 82 R CA -0.450 55.306 56.100 -0.573 0.000 0.865 82 R CB 1.349 31.042 30.300 -1.011 0.000 1.174 82 R HN 0.718 nan 8.270 nan 0.000 0.455 83 I N 2.981 123.426 120.570 -0.207 0.000 2.339 83 I HA 0.254 4.424 4.170 -0.000 0.000 0.290 83 I C -0.061 176.124 176.117 0.114 0.000 0.994 83 I CA -0.769 60.507 61.300 -0.041 0.000 1.191 83 I CB 1.712 39.685 38.000 -0.046 0.000 1.343 83 I HN 0.330 nan 8.210 nan 0.000 0.458 84 K N 7.670 128.182 120.400 0.188 0.000 2.250 84 K HA 0.309 4.629 4.320 -0.000 0.000 0.285 84 K C -2.443 174.203 176.600 0.078 0.000 1.097 84 K CA -1.647 54.718 56.287 0.130 0.000 0.913 84 K CB 0.303 32.885 32.500 0.137 0.000 1.179 84 K HN 0.198 nan 8.250 nan 0.000 0.462 85 P HA -0.111 nan 4.420 nan 0.000 0.262 85 P C -0.480 176.954 177.300 0.223 0.000 1.182 85 P CA 0.596 63.769 63.100 0.121 0.000 0.761 85 P CB 0.246 31.995 31.700 0.081 0.000 0.795 86 H N 0.174 119.237 119.070 -0.012 0.000 3.415 86 H HA -0.210 4.346 4.556 -0.000 0.000 0.213 86 H C 0.628 175.956 175.328 -0.001 0.000 1.091 86 H CA 1.073 57.115 56.048 -0.008 0.000 1.182 86 H CB -1.005 28.749 29.762 -0.013 0.000 1.160 86 H HN 0.604 nan 8.280 nan 0.000 0.319 87 Q N -0.411 119.453 119.800 0.107 0.000 2.589 87 Q HA 0.404 4.744 4.340 -0.000 0.000 0.216 87 Q C 1.163 177.200 176.000 0.062 0.000 0.774 87 Q CA 0.614 56.461 55.803 0.074 0.000 0.909 87 Q CB 2.257 31.037 28.738 0.068 0.000 1.283 87 Q HN 0.318 nan 8.270 nan 0.000 0.597 88 G N 0.672 109.517 108.800 0.075 0.000 2.430 88 G HA2 0.395 4.355 3.960 -0.000 0.000 0.300 88 G HA3 0.395 4.355 3.960 -0.000 0.000 0.300 88 G C -2.098 172.854 174.900 0.088 0.000 1.330 88 G CA -0.622 44.523 45.100 0.075 0.000 0.813 88 G HN 0.100 nan 8.290 nan 0.000 0.487 89 Q N -0.857 118.992 119.800 0.082 0.000 2.435 89 Q HA 0.694 5.034 4.340 -0.000 0.000 0.282 89 Q C -1.451 174.600 176.000 0.086 0.000 1.020 89 Q CA -1.087 54.734 55.803 0.031 0.000 0.820 89 Q CB 2.673 31.399 28.738 -0.021 0.000 1.436 89 Q HN 1.020 nan 8.270 nan 0.000 0.395 90 H N 0.069 119.097 119.070 -0.070 0.000 2.942 90 H HA 0.647 5.203 4.556 -0.000 0.000 0.316 90 H C -1.364 173.916 175.328 -0.080 0.000 1.323 90 H CA -1.021 54.985 56.048 -0.070 0.000 1.144 90 H CB 1.321 31.035 29.762 -0.080 0.000 1.866 90 H HN 0.651 nan 8.280 nan 0.000 0.545 91 I N 0.672 121.266 120.570 0.040 0.000 2.404 91 I HA 0.524 4.694 4.170 -0.000 0.000 0.293 91 I C 0.217 176.379 176.117 0.074 0.000 0.992 91 I CA -0.518 60.773 61.300 -0.015 0.000 1.149 91 I CB 2.010 40.014 38.000 0.006 0.000 1.315 91 I HN 0.762 nan 8.210 nan 0.000 0.446 92 G N 4.233 113.041 108.800 0.015 0.000 2.638 92 G HA2 0.453 4.413 3.960 -0.000 0.000 0.302 92 G HA3 0.453 4.413 3.960 -0.000 0.000 0.302 92 G C -1.139 173.766 174.900 0.010 0.000 1.365 92 G CA -0.501 44.626 45.100 0.045 0.000 0.987 92 G HN 0.563 nan 8.290 nan 0.000 0.495 93 E N 1.500 121.706 120.200 0.010 0.000 2.299 93 E HA 0.218 4.568 4.350 -0.000 0.000 0.272 93 E C -0.090 176.485 176.600 -0.041 0.000 1.043 93 E CA 0.459 56.860 56.400 0.001 0.000 0.895 93 E CB 0.973 30.677 29.700 0.006 0.000 1.011 93 E HN 0.313 nan 8.360 nan 0.000 0.432 94 M N 1.842 121.402 119.600 -0.066 0.000 2.321 94 M HA 0.225 4.705 4.480 -0.000 0.000 0.315 94 M C -0.241 175.884 176.300 -0.292 0.000 1.052 94 M CA -0.642 54.513 55.300 -0.242 0.000 0.936 94 M CB 2.240 34.612 32.600 -0.380 0.000 1.639 94 M HN 0.270 nan 8.290 nan 0.000 0.433 95 S N 2.149 117.664 115.700 -0.307 0.000 2.525 95 S HA 0.756 5.226 4.470 -0.000 0.000 0.278 95 S C -1.296 173.034 174.600 -0.450 0.000 1.234 95 S CA -0.348 57.721 58.200 -0.217 0.000 1.058 95 S CB 0.374 63.523 63.200 -0.085 0.000 0.983 95 S HN 0.438 nan 8.310 nan 0.000 0.495 96 F N 2.671 122.647 119.950 0.043 0.000 2.576 96 F HA 0.527 5.054 4.527 -0.000 0.000 0.313 96 F C -0.313 175.476 175.800 -0.018 0.000 1.078 96 F CA -0.977 57.031 58.000 0.013 0.000 0.921 96 F CB 1.390 40.389 39.000 -0.001 0.000 1.232 96 F HN 0.364 nan 8.300 nan 0.000 0.459 97 L N 2.865 124.182 121.223 0.157 0.000 2.331 97 L HA 0.383 4.723 4.340 -0.000 0.000 0.278 97 L C -0.572 176.307 176.870 0.015 0.000 1.106 97 L CA 0.228 55.110 54.840 0.069 0.000 0.824 97 L CB 0.585 42.672 42.059 0.047 0.000 1.142 97 L HN 0.539 nan 8.230 nan 0.000 0.443 98 Q N 3.524 123.338 119.800 0.025 0.000 2.345 98 Q HA 0.363 4.703 4.340 -0.000 0.000 0.268 98 Q C -1.269 174.781 176.000 0.084 0.000 1.054 98 Q CA -0.723 55.063 55.803 -0.027 0.000 0.835 98 Q CB 1.962 30.701 28.738 0.002 0.000 1.339 98 Q HN 0.650 nan 8.270 nan 0.000 0.447 99 H N 1.563 120.624 119.070 -0.014 0.000 2.604 99 H HA 0.224 4.780 4.556 -0.000 0.000 0.306 99 H C 0.307 175.626 175.328 -0.015 0.000 1.075 99 H CA -0.645 55.391 56.048 -0.019 0.000 1.357 99 H CB 1.036 30.777 29.762 -0.035 0.000 1.426 99 H HN 0.532 nan 8.280 nan 0.000 0.470 100 N N 2.316 121.082 118.700 0.110 0.000 2.388 100 N HA 0.001 4.741 4.740 -0.000 0.000 0.176 100 N C 0.066 175.604 175.510 0.046 0.000 1.062 100 N CA 0.523 53.609 53.050 0.060 0.000 0.895 100 N CB 0.753 39.266 38.487 0.043 0.000 1.018 100 N HN 0.454 nan 8.380 nan 0.000 0.456 101 K N -0.225 120.196 120.400 0.035 0.000 2.546 101 K HA 0.476 4.796 4.320 -0.000 0.000 0.264 101 K C -1.827 174.766 176.600 -0.011 0.000 0.937 101 K CA -0.374 55.924 56.287 0.019 0.000 0.833 101 K CB 2.022 34.529 32.500 0.012 0.000 1.378 101 K HN -0.104 nan 8.250 nan 0.000 0.432 102 c N 1.618 120.213 118.600 -0.008 0.000 2.712 102 c HA 0.677 5.247 4.570 -0.000 0.000 0.308 102 c C -1.089 172.981 174.090 -0.033 0.000 1.201 102 c CA -0.740 55.562 56.329 -0.046 0.000 1.554 102 c CB 1.635 44.113 42.510 -0.054 0.000 2.117 102 c HN 0.862 nan 8.230 nan 0.000 0.480 103 E N -0.273 119.893 120.200 -0.056 0.000 2.413 103 E HA 0.361 4.711 4.350 -0.000 0.000 0.277 103 E C -1.501 175.061 176.600 -0.064 0.000 0.958 103 E CA -0.548 55.832 56.400 -0.032 0.000 0.779 103 E CB 1.822 31.523 29.700 0.001 0.000 1.278 103 E HN 0.650 nan 8.360 nan 0.000 0.456 104 c N 2.452 121.031 118.600 -0.036 0.000 2.442 104 c HA 0.384 4.954 4.570 -0.000 0.000 0.362 104 c C 0.202 174.294 174.090 0.003 0.000 1.242 104 c CA -0.502 55.808 56.329 -0.031 0.000 1.741 104 c CB -1.142 41.378 42.510 0.017 0.000 2.378 104 c HN 0.323 nan 8.230 nan 0.000 0.549 105 R N 3.188 123.679 120.500 -0.015 0.000 2.832 105 R HA 0.510 4.850 4.340 -0.000 0.000 0.271 105 R C -2.752 173.546 176.300 -0.003 0.000 0.996 105 R CA -2.090 54.005 56.100 -0.008 0.000 0.977 105 R CB 1.056 31.344 30.300 -0.021 0.000 1.168 105 R HN 0.319 nan 8.270 nan 0.000 0.482 106 P HA 0.109 nan 4.420 nan 0.000 0.268 106 P C -0.555 176.743 177.300 -0.003 0.000 1.205 106 P CA -0.168 62.934 63.100 0.003 0.000 0.771 106 P CB 0.604 32.307 31.700 0.006 0.000 0.858 107 K N 2.428 122.827 120.400 -0.002 0.000 2.118 107 K HA 0.187 4.507 4.320 -0.000 0.000 0.264 107 K C 0.697 177.294 176.600 -0.004 0.000 1.000 107 K CA -0.700 55.583 56.287 -0.005 0.000 0.929 107 K CB 0.570 33.068 32.500 -0.003 0.000 1.021 107 K HN 0.381 nan 8.250 nan 0.000 0.463 108 K N 0.000 120.396 120.400 -0.007 0.000 2.780 108 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 108 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 108 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 108 K HN 0.000 nan 8.250 nan 0.000 0.543