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 1hq3_1_F DATA FIRST_RESID 33 DATA SEQUENCE RKESYSIYVY KVLKQVHPDT GISSKAMGIM NSFVNDIFER IAGEASRLAH DATA SEQUENCE YNKRSTITSR EIQTAVRLLL PGELAKHAVS EGTKAVTKYT SSK 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 33 R HA 0.000 nan 4.340 nan 0.000 0.208 33 R C 0.000 176.275 176.300 -0.041 0.000 0.893 33 R CA 0.000 56.082 56.100 -0.030 0.000 0.921 33 R CB 0.000 30.287 30.300 -0.022 0.000 0.687 34 K N 1.851 122.231 120.400 -0.034 0.000 2.118 34 K HA 0.259 4.579 4.320 0.000 0.000 0.267 34 K C -0.426 176.134 176.600 -0.067 0.000 0.991 34 K CA -0.733 55.529 56.287 -0.041 0.000 0.916 34 K CB 1.019 33.516 32.500 -0.004 0.000 1.041 34 K HN 0.062 nan 8.250 nan 0.000 0.455 35 E N 1.050 121.181 120.200 -0.116 0.000 2.437 35 E HA -0.043 4.307 4.350 0.000 0.000 0.263 35 E C -0.255 176.220 176.600 -0.208 0.000 1.030 35 E CA 0.328 56.585 56.400 -0.238 0.000 0.934 35 E CB 0.881 30.319 29.700 -0.437 0.000 0.943 35 E HN 0.421 nan 8.360 nan 0.000 0.444 36 S N 2.527 118.075 115.700 -0.253 0.000 2.451 36 S HA 0.353 4.823 4.470 0.000 0.000 0.301 36 S C -0.527 173.968 174.600 -0.176 0.000 1.116 36 S CA -0.472 57.661 58.200 -0.111 0.000 1.093 36 S CB 0.268 63.431 63.200 -0.061 0.000 1.017 36 S HN 0.436 nan 8.310 nan 0.000 0.482 37 Y N 2.547 122.932 120.300 0.140 0.000 2.641 37 Y HA 0.251 4.801 4.550 0.000 0.000 0.248 37 Y C 2.089 178.103 175.900 0.191 0.000 1.170 37 Y CA -0.348 57.923 58.100 0.286 0.000 1.201 37 Y CB 0.105 38.727 38.460 0.270 0.000 1.232 37 Y HN 0.628 nan 8.280 nan 0.000 0.537 38 S N 0.735 116.543 115.700 0.179 0.000 2.378 38 S HA -0.231 4.239 4.470 0.000 0.000 0.229 38 S C 1.938 176.559 174.600 0.035 0.000 1.052 38 S CA 1.814 60.072 58.200 0.097 0.000 1.084 38 S CB -0.236 62.977 63.200 0.022 0.000 0.950 38 S HN 0.374 nan 8.310 nan 0.000 0.440 39 I N 0.497 120.967 120.570 -0.166 0.000 2.208 39 I HA -0.171 3.999 4.170 0.000 0.000 0.245 39 I C 2.108 178.099 176.117 -0.210 0.000 1.097 39 I CA 1.501 62.622 61.300 -0.298 0.000 1.363 39 I CB -1.768 35.878 38.000 -0.589 0.000 1.051 39 I HN 0.330 nan 8.210 nan 0.000 0.413 40 Y N 0.390 120.800 120.300 0.182 0.000 2.243 40 Y HA -0.036 4.514 4.550 -0.000 0.000 0.293 40 Y C 2.724 178.723 175.900 0.164 0.000 1.124 40 Y CA 0.518 58.722 58.100 0.174 0.000 1.159 40 Y CB -1.415 37.160 38.460 0.192 0.000 1.008 40 Y HN -0.155 nan 8.280 nan 0.000 0.527 41 V N -0.298 119.804 119.914 0.312 0.000 2.287 41 V HA -0.356 3.764 4.120 0.000 0.000 0.248 41 V C 2.110 178.314 176.094 0.183 0.000 1.053 41 V CA 2.220 64.654 62.300 0.223 0.000 1.027 41 V CB -0.903 31.047 31.823 0.213 0.000 0.646 41 V HN 0.499 nan 8.190 nan 0.000 0.447 42 Y N 1.074 121.415 120.300 0.069 0.000 2.181 42 Y HA -0.248 4.302 4.550 0.000 0.000 0.288 42 Y C 2.522 178.449 175.900 0.045 0.000 1.146 42 Y CA 1.943 60.068 58.100 0.040 0.000 1.164 42 Y CB -0.148 38.316 38.460 0.007 0.000 0.982 42 Y HN 0.169 nan 8.280 nan 0.000 0.515 43 K N -0.747 119.745 120.400 0.154 0.000 2.097 43 K HA -0.133 4.187 4.320 0.000 0.000 0.206 43 K C 1.959 178.560 176.600 0.002 0.000 1.049 43 K CA 1.494 57.822 56.287 0.069 0.000 0.933 43 K CB -0.335 32.256 32.500 0.152 0.000 0.717 43 K HN 0.210 nan 8.250 nan 0.000 0.442 44 V N 1.639 121.579 119.914 0.045 0.000 2.427 44 V HA -0.201 3.919 4.120 0.000 0.000 0.248 44 V C 2.114 178.191 176.094 -0.029 0.000 1.051 44 V CA 1.160 63.474 62.300 0.024 0.000 1.048 44 V CB -0.321 31.538 31.823 0.059 0.000 0.666 44 V HN 0.257 nan 8.190 nan 0.000 0.456 45 L N 0.352 121.537 121.223 -0.062 0.000 2.083 45 L HA -0.158 4.182 4.340 0.000 0.000 0.209 45 L C 2.290 179.082 176.870 -0.130 0.000 1.083 45 L CA 1.946 56.734 54.840 -0.087 0.000 0.752 45 L CB -0.803 41.182 42.059 -0.124 0.000 0.899 45 L HN 0.206 nan 8.230 nan 0.000 0.433 46 K N -0.950 119.317 120.400 -0.222 0.000 2.148 46 K HA -0.164 4.156 4.320 0.000 0.000 0.204 46 K C 2.062 178.612 176.600 -0.085 0.000 1.050 46 K CA 1.571 57.752 56.287 -0.178 0.000 0.942 46 K CB -0.074 32.299 32.500 -0.210 0.000 0.724 46 K HN 0.553 nan 8.250 nan 0.000 0.446 47 Q N 0.161 119.920 119.800 -0.067 0.000 2.046 47 Q HA -0.121 4.219 4.340 0.000 0.000 0.200 47 Q C 2.274 178.229 176.000 -0.075 0.000 0.975 47 Q CA 1.706 57.479 55.803 -0.050 0.000 0.836 47 Q CB -0.070 28.649 28.738 -0.033 0.000 0.896 47 Q HN 0.285 nan 8.270 nan 0.000 0.428 48 V N -2.660 117.196 119.914 -0.097 0.000 2.788 48 V HA -0.053 4.067 4.120 0.000 0.000 0.251 48 V C 0.159 176.052 176.094 -0.335 0.000 1.068 48 V CA 1.150 63.329 62.300 -0.202 0.000 1.090 48 V CB -0.158 31.542 31.823 -0.205 0.000 0.710 48 V HN 0.303 nan 8.190 nan 0.000 0.467 49 H N -0.048 118.989 119.070 -0.054 0.000 2.596 49 H HA 0.386 4.942 4.556 -0.000 0.000 0.240 49 H C -2.345 172.945 175.328 -0.064 0.000 1.406 49 H CA -1.341 54.676 56.048 -0.051 0.000 1.504 49 H CB 1.488 31.221 29.762 -0.048 0.000 1.688 49 H HN 0.169 nan 8.280 nan 0.000 0.546 50 P HA -0.215 nan 4.420 nan 0.000 0.218 50 P C 0.452 177.753 177.300 0.000 0.000 1.152 50 P CA 1.450 64.550 63.100 -0.001 0.000 0.857 50 P CB 0.308 32.008 31.700 -0.000 0.000 0.787 51 D N -1.732 118.680 120.400 0.021 0.000 2.525 51 D HA 0.108 4.748 4.640 0.000 0.000 0.229 51 D C -0.117 176.181 176.300 -0.005 0.000 1.202 51 D CA 0.406 54.411 54.000 0.008 0.000 0.828 51 D CB 0.182 40.989 40.800 0.011 0.000 1.008 51 D HN 0.135 nan 8.370 nan 0.000 0.493 52 T N -0.043 114.504 114.554 -0.012 0.000 2.841 52 T HA 0.565 4.915 4.350 0.000 0.000 0.283 52 T C 0.528 175.214 174.700 -0.024 0.000 1.000 52 T CA -0.656 61.421 62.100 -0.040 0.000 0.977 52 T CB 2.454 71.262 68.868 -0.100 0.000 0.979 52 T HN 0.042 nan 8.240 nan 0.000 0.446 53 G N 1.167 109.964 108.800 -0.006 0.000 2.568 53 G HA2 0.814 4.774 3.960 0.000 0.000 0.293 53 G HA3 0.814 4.774 3.960 0.000 0.000 0.293 53 G C -1.169 173.749 174.900 0.029 0.000 1.347 53 G CA -0.670 44.450 45.100 0.033 0.000 1.039 53 G HN 0.804 nan 8.290 nan 0.000 0.523 54 I N -0.386 120.224 120.570 0.067 0.000 2.692 54 I HA 0.441 4.611 4.170 0.000 0.000 0.293 54 I C 0.104 176.256 176.117 0.058 0.000 1.200 54 I CA -0.791 60.542 61.300 0.056 0.000 1.036 54 I CB 2.171 40.216 38.000 0.075 0.000 1.258 54 I HN 0.685 nan 8.210 nan 0.000 0.421 55 S N 3.886 119.607 115.700 0.035 0.000 2.617 55 S HA 0.158 4.628 4.470 0.000 0.000 0.269 55 S C 1.142 175.761 174.600 0.033 0.000 1.292 55 S CA 0.246 58.463 58.200 0.029 0.000 1.010 55 S CB 1.722 64.932 63.200 0.016 0.000 0.944 55 S HN 0.783 nan 8.310 nan 0.000 0.536 56 S N 1.618 117.333 115.700 0.025 0.000 2.383 56 S HA -0.174 4.296 4.470 0.000 0.000 0.229 56 S C 1.687 176.302 174.600 0.026 0.000 1.030 56 S CA 1.607 59.821 58.200 0.023 0.000 1.002 56 S CB -0.612 62.596 63.200 0.012 0.000 0.829 56 S HN 0.788 nan 8.310 nan 0.000 0.467 57 K N 0.458 120.871 120.400 0.021 0.000 2.097 57 K HA 0.092 4.412 4.320 0.000 0.000 0.205 57 K C 2.432 179.048 176.600 0.027 0.000 1.050 57 K CA 1.031 57.330 56.287 0.021 0.000 0.938 57 K CB -0.349 32.160 32.500 0.014 0.000 0.718 57 K HN 0.458 nan 8.250 nan 0.000 0.442 58 A N 1.029 123.864 122.820 0.026 0.000 1.930 58 A HA -0.166 4.154 4.320 0.000 0.000 0.217 58 A C 2.065 179.677 177.584 0.046 0.000 1.175 58 A CA 1.281 53.334 52.037 0.027 0.000 0.627 58 A CB -0.346 18.666 19.000 0.019 0.000 0.815 58 A HN 0.216 nan 8.150 nan 0.000 0.443 59 M N 0.628 120.262 119.600 0.056 0.000 2.159 59 M HA -0.020 4.460 4.480 0.000 0.000 0.263 59 M C 1.891 178.241 176.300 0.083 0.000 1.063 59 M CA 1.623 56.970 55.300 0.078 0.000 1.110 59 M CB -1.025 31.620 32.600 0.075 0.000 1.374 59 M HN 0.298 nan 8.290 nan 0.000 0.411 60 G N -0.282 108.557 108.800 0.064 0.000 2.408 60 G HA2 -0.144 3.816 3.960 0.000 0.000 0.217 60 G HA3 -0.144 3.816 3.960 0.000 0.000 0.217 60 G C 1.579 176.526 174.900 0.079 0.000 1.150 60 G CA 0.989 46.129 45.100 0.066 0.000 0.776 60 G HN 0.530 nan 8.290 nan 0.000 0.542 61 I N 0.487 121.098 120.570 0.069 0.000 2.252 61 I HA -0.127 4.043 4.170 0.000 0.000 0.245 61 I C 2.798 178.985 176.117 0.117 0.000 1.102 61 I CA 0.697 62.041 61.300 0.074 0.000 1.385 61 I CB -0.059 37.964 38.000 0.038 0.000 1.064 61 I HN 0.090 nan 8.210 nan 0.000 0.414 62 M N -0.026 119.643 119.600 0.115 0.000 2.117 62 M HA -0.185 4.295 4.480 0.000 0.000 0.262 62 M C 2.015 178.457 176.300 0.237 0.000 1.065 62 M CA 1.592 56.995 55.300 0.173 0.000 1.114 62 M CB -1.488 31.195 32.600 0.140 0.000 1.361 62 M HN 0.274 nan 8.290 nan 0.000 0.408 63 N N 0.335 119.152 118.700 0.196 0.000 2.120 63 N HA -0.083 4.657 4.740 0.000 0.000 0.188 63 N C 1.797 177.423 175.510 0.194 0.000 1.024 63 N CA 1.396 54.580 53.050 0.223 0.000 0.852 63 N CB -0.208 38.389 38.487 0.184 0.000 1.003 63 N HN 0.275 nan 8.380 nan 0.000 0.424 64 S N 0.752 116.550 115.700 0.162 0.000 2.368 64 S HA -0.107 4.363 4.470 0.000 0.000 0.225 64 S C 1.682 176.381 174.600 0.164 0.000 1.030 64 S CA 0.599 58.881 58.200 0.136 0.000 0.999 64 S CB -0.387 62.882 63.200 0.115 0.000 0.844 64 S HN 0.376 nan 8.310 nan 0.000 0.459 65 F N 2.787 122.762 119.950 0.042 0.000 2.069 65 F HA -0.149 4.378 4.527 0.000 0.000 0.298 65 F C 2.142 177.951 175.800 0.015 0.000 1.113 65 F CA 1.160 59.175 58.000 0.026 0.000 1.214 65 F CB -0.795 38.216 39.000 0.018 0.000 0.978 65 F HN -0.030 nan 8.300 nan 0.000 0.474 66 V N 1.228 121.083 119.914 -0.099 0.000 2.287 66 V HA -0.347 3.773 4.120 0.000 0.000 0.248 66 V C 2.370 178.347 176.094 -0.195 0.000 1.053 66 V CA 2.242 64.347 62.300 -0.324 0.000 1.027 66 V CB -0.924 30.676 31.823 -0.372 0.000 0.646 66 V HN 0.413 nan 8.190 nan 0.000 0.447 67 N N 0.103 118.797 118.700 -0.010 0.000 2.104 67 N HA -0.200 4.540 4.740 0.000 0.000 0.190 67 N C 1.719 177.246 175.510 0.027 0.000 1.024 67 N CA 1.862 54.942 53.050 0.050 0.000 0.853 67 N CB -0.397 38.134 38.487 0.073 0.000 1.008 67 N HN 0.571 nan 8.380 nan 0.000 0.424 68 D N 1.190 121.580 120.400 -0.016 0.000 2.078 68 D HA -0.101 4.539 4.640 0.000 0.000 0.193 68 D C 1.968 178.236 176.300 -0.054 0.000 0.990 68 D CA 0.760 54.750 54.000 -0.016 0.000 0.827 68 D CB -0.120 40.681 40.800 0.000 0.000 0.975 68 D HN 0.022 nan 8.370 nan 0.000 0.451 69 I N 0.453 120.901 120.570 -0.202 0.000 2.226 69 I HA -0.200 3.970 4.170 0.000 0.000 0.245 69 I C 2.348 178.408 176.117 -0.095 0.000 1.100 69 I CA 0.720 61.886 61.300 -0.223 0.000 1.374 69 I CB -1.406 36.306 38.000 -0.480 0.000 1.057 69 I HN 0.078 nan 8.210 nan 0.000 0.413 70 F N 2.281 122.111 119.950 -0.200 0.000 2.069 70 F HA -0.231 4.296 4.527 -0.000 0.000 0.298 70 F C 2.472 178.228 175.800 -0.073 0.000 1.113 70 F CA 1.919 59.844 58.000 -0.125 0.000 1.214 70 F CB -0.443 38.505 39.000 -0.085 0.000 0.978 70 F HN 0.133 nan 8.300 nan 0.000 0.474 71 E N -0.149 120.261 120.200 0.351 0.000 2.077 71 E HA -0.209 4.141 4.350 0.000 0.000 0.193 71 E C 2.299 178.950 176.600 0.086 0.000 0.989 71 E CA 1.490 58.027 56.400 0.228 0.000 0.800 71 E CB -0.191 29.584 29.700 0.125 0.000 0.746 71 E HN 0.422 nan 8.360 nan 0.000 0.452 72 R N 0.394 120.913 120.500 0.031 0.000 2.073 72 R HA -0.117 4.223 4.340 0.000 0.000 0.234 72 R C 2.424 178.707 176.300 -0.030 0.000 1.134 72 R CA 1.289 57.387 56.100 -0.004 0.000 0.952 72 R CB -0.416 29.873 30.300 -0.019 0.000 0.850 72 R HN 0.212 nan 8.270 nan 0.000 0.433 73 I N 0.668 121.196 120.570 -0.070 0.000 2.202 73 I HA -0.237 3.933 4.170 0.000 0.000 0.242 73 I C 2.675 178.724 176.117 -0.114 0.000 1.091 73 I CA 1.206 62.440 61.300 -0.110 0.000 1.368 73 I CB -0.451 37.444 38.000 -0.175 0.000 1.058 73 I HN 0.195 nan 8.210 nan 0.000 0.410 74 A N 1.024 123.761 122.820 -0.138 0.000 1.902 74 A HA -0.132 4.188 4.320 0.000 0.000 0.217 74 A C 2.441 180.013 177.584 -0.020 0.000 1.181 74 A CA 1.933 53.912 52.037 -0.097 0.000 0.623 74 A CB -1.481 17.501 19.000 -0.030 0.000 0.818 74 A HN 0.460 nan 8.150 nan 0.000 0.443 75 G N -0.377 108.426 108.800 0.005 0.000 2.459 75 G HA2 -0.294 3.666 3.960 0.000 0.000 0.217 75 G HA3 -0.294 3.666 3.960 0.000 0.000 0.217 75 G C 1.483 176.382 174.900 -0.003 0.000 1.183 75 G CA 1.465 46.570 45.100 0.009 0.000 0.776 75 G HN 0.563 nan 8.290 nan 0.000 0.552 76 E N 0.992 121.185 120.200 -0.012 0.000 2.106 76 E HA 0.076 4.426 4.350 0.000 0.000 0.192 76 E C 2.630 179.230 176.600 0.001 0.000 0.984 76 E CA 1.371 57.767 56.400 -0.008 0.000 0.806 76 E CB -0.570 29.121 29.700 -0.015 0.000 0.750 76 E HN 0.296 nan 8.360 nan 0.000 0.458 77 A N -0.116 122.695 122.820 -0.014 0.000 1.930 77 A HA -0.143 4.177 4.320 0.000 0.000 0.217 77 A C 2.418 180.011 177.584 0.016 0.000 1.175 77 A CA 1.806 53.837 52.037 -0.009 0.000 0.627 77 A CB -0.945 18.029 19.000 -0.043 0.000 0.815 77 A HN 0.326 nan 8.150 nan 0.000 0.443 78 S N -0.714 114.996 115.700 0.016 0.000 2.368 78 S HA -0.171 4.299 4.470 0.000 0.000 0.225 78 S C 2.188 176.827 174.600 0.064 0.000 1.030 78 S CA 1.442 59.663 58.200 0.034 0.000 0.999 78 S CB -0.321 62.891 63.200 0.020 0.000 0.844 78 S HN 0.608 nan 8.310 nan 0.000 0.459 79 R N 0.062 120.593 120.500 0.050 0.000 2.096 79 R HA 0.052 4.392 4.340 0.000 0.000 0.235 79 R C 2.348 178.738 176.300 0.149 0.000 1.127 79 R CA 1.455 57.600 56.100 0.076 0.000 0.968 79 R CB -0.416 29.899 30.300 0.025 0.000 0.861 79 R HN 0.408 nan 8.270 nan 0.000 0.440 80 L N -0.177 121.118 121.223 0.120 0.000 2.017 80 L HA -0.174 4.166 4.340 0.000 0.000 0.208 80 L C 2.619 179.576 176.870 0.145 0.000 1.073 80 L CA 1.376 56.310 54.840 0.157 0.000 0.745 80 L CB -0.485 41.629 42.059 0.091 0.000 0.894 80 L HN 0.249 nan 8.230 nan 0.000 0.432 81 A N -1.184 121.698 122.820 0.104 0.000 1.902 81 A HA -0.287 4.033 4.320 0.000 0.000 0.217 81 A C 2.302 179.949 177.584 0.105 0.000 1.181 81 A CA 1.776 53.859 52.037 0.077 0.000 0.623 81 A CB -0.924 18.113 19.000 0.062 0.000 0.818 81 A HN 0.528 nan 8.150 nan 0.000 0.443 82 H N -2.351 116.757 119.070 0.064 0.000 2.357 82 H HA -0.173 4.383 4.556 0.000 0.000 0.301 82 H C 1.971 177.372 175.328 0.122 0.000 1.082 82 H CA 2.060 58.151 56.048 0.071 0.000 1.342 82 H CB -0.279 29.521 29.762 0.063 0.000 1.389 82 H HN 0.540 nan 8.280 nan 0.000 0.511 83 Y N 2.108 122.445 120.300 0.063 0.000 2.274 83 Y HA -0.158 4.392 4.550 0.000 0.000 0.290 83 Y C 0.960 176.829 175.900 -0.050 0.000 1.145 83 Y CA 1.798 59.903 58.100 0.008 0.000 1.203 83 Y CB -0.460 38.024 38.460 0.041 0.000 0.984 83 Y HN 0.207 nan 8.280 nan 0.000 0.533 84 N N 0.228 118.866 118.700 -0.104 0.000 2.251 84 N HA 0.085 4.825 4.740 0.000 0.000 0.217 84 N C -0.592 174.836 175.510 -0.137 0.000 1.124 84 N CA 0.051 52.977 53.050 -0.207 0.000 0.843 84 N CB 0.035 38.425 38.487 -0.162 0.000 1.024 84 N HN 0.068 nan 8.380 nan 0.000 0.501 85 K N -0.030 120.289 120.400 -0.135 0.000 3.278 85 K HA -0.236 4.084 4.320 0.000 0.000 0.270 85 K C -0.637 175.922 176.600 -0.069 0.000 0.955 85 K CA 0.407 56.619 56.287 -0.126 0.000 0.723 85 K CB -0.990 31.437 32.500 -0.122 0.000 1.382 85 K HN 0.109 nan 8.250 nan 0.000 0.461 86 R N 0.286 120.762 120.500 -0.039 0.000 2.445 86 R HA 0.233 4.573 4.340 0.000 0.000 0.308 86 R C 1.022 177.324 176.300 0.005 0.000 0.961 86 R CA -0.225 55.865 56.100 -0.018 0.000 0.862 86 R CB 1.328 31.619 30.300 -0.014 0.000 1.144 86 R HN 0.261 nan 8.270 nan 0.000 0.447 87 S N -0.338 115.365 115.700 0.004 0.000 2.470 87 S HA 0.052 4.522 4.470 0.000 0.000 0.225 87 S C 0.404 175.015 174.600 0.018 0.000 1.006 87 S CA 0.247 58.457 58.200 0.016 0.000 0.934 87 S CB 0.221 63.428 63.200 0.011 0.000 0.778 87 S HN 0.476 nan 8.310 nan 0.000 0.517 88 T N 2.316 116.876 114.554 0.010 0.000 2.823 88 T HA 0.575 4.925 4.350 0.000 0.000 0.279 88 T C -0.450 174.252 174.700 0.005 0.000 0.998 88 T CA -0.550 61.555 62.100 0.008 0.000 0.994 88 T CB 1.599 70.469 68.868 0.003 0.000 0.960 88 T HN 0.175 nan 8.240 nan 0.000 0.448 89 I N 3.811 124.382 120.570 0.002 0.000 2.325 89 I HA 0.311 4.481 4.170 0.000 0.000 0.291 89 I C 1.097 177.203 176.117 -0.018 0.000 1.019 89 I CA -0.198 61.098 61.300 -0.007 0.000 1.302 89 I CB 0.965 38.959 38.000 -0.011 0.000 1.401 89 I HN 0.777 nan 8.210 nan 0.000 0.485 90 T N 0.745 115.286 114.554 -0.022 0.000 2.841 90 T HA 0.232 4.582 4.350 0.000 0.000 0.276 90 T C 1.161 175.836 174.700 -0.040 0.000 1.003 90 T CA -0.088 61.995 62.100 -0.028 0.000 0.995 90 T CB 1.474 70.331 68.868 -0.018 0.000 1.260 90 T HN 0.525 nan 8.240 nan 0.000 0.581 91 S N -0.356 115.318 115.700 -0.043 0.000 2.442 91 S HA -0.133 4.337 4.470 0.000 0.000 0.236 91 S C 1.991 176.566 174.600 -0.041 0.000 1.007 91 S CA 0.759 58.928 58.200 -0.052 0.000 0.965 91 S CB -0.694 62.476 63.200 -0.051 0.000 0.773 91 S HN 0.761 nan 8.310 nan 0.000 0.504 92 R N 1.112 121.594 120.500 -0.029 0.000 2.092 92 R HA -0.054 4.286 4.340 0.000 0.000 0.231 92 R C 1.867 178.154 176.300 -0.023 0.000 1.119 92 R CA 1.545 57.631 56.100 -0.023 0.000 0.970 92 R CB -0.170 30.119 30.300 -0.018 0.000 0.864 92 R HN 0.385 nan 8.270 nan 0.000 0.440 93 E N 0.410 120.596 120.200 -0.024 0.000 2.106 93 E HA -0.115 4.235 4.350 0.000 0.000 0.192 93 E C 1.811 178.390 176.600 -0.035 0.000 0.984 93 E CA 0.874 57.262 56.400 -0.019 0.000 0.806 93 E CB -0.024 29.668 29.700 -0.013 0.000 0.750 93 E HN 0.287 nan 8.360 nan 0.000 0.458 94 I N 0.734 121.271 120.570 -0.055 0.000 2.252 94 I HA -0.248 3.922 4.170 0.000 0.000 0.245 94 I C 2.454 178.533 176.117 -0.063 0.000 1.102 94 I CA 1.354 62.606 61.300 -0.079 0.000 1.385 94 I CB -1.114 36.824 38.000 -0.104 0.000 1.064 94 I HN 0.249 nan 8.210 nan 0.000 0.414 95 Q N 0.737 120.507 119.800 -0.049 0.000 2.061 95 Q HA -0.197 4.143 4.340 0.000 0.000 0.204 95 Q C 2.142 178.125 176.000 -0.028 0.000 0.984 95 Q CA 2.620 58.400 55.803 -0.038 0.000 0.846 95 Q CB 0.007 28.726 28.738 -0.031 0.000 0.902 95 Q HN 0.404 nan 8.270 nan 0.000 0.421 96 T N 0.529 115.070 114.554 -0.021 0.000 2.821 96 T HA -0.096 4.254 4.350 0.000 0.000 0.267 96 T C 1.742 176.435 174.700 -0.011 0.000 1.046 96 T CA 1.077 63.172 62.100 -0.009 0.000 1.139 96 T CB -0.375 68.495 68.868 0.003 0.000 0.871 96 T HN 0.485 nan 8.240 nan 0.000 0.454 97 A N 1.020 123.828 122.820 -0.021 0.000 1.908 97 A HA -0.071 4.249 4.320 0.000 0.000 0.218 97 A C 2.574 180.139 177.584 -0.031 0.000 1.181 97 A CA 1.425 53.446 52.037 -0.027 0.000 0.627 97 A CB -1.075 17.898 19.000 -0.045 0.000 0.818 97 A HN 0.351 nan 8.150 nan 0.000 0.445 98 V N 0.101 119.992 119.914 -0.039 0.000 2.287 98 V HA -0.291 3.829 4.120 0.000 0.000 0.248 98 V C 2.644 178.726 176.094 -0.020 0.000 1.053 98 V CA 2.329 64.608 62.300 -0.035 0.000 1.027 98 V CB -0.815 30.983 31.823 -0.041 0.000 0.646 98 V HN 0.538 nan 8.190 nan 0.000 0.447 99 R N -0.576 119.914 120.500 -0.016 0.000 2.120 99 R HA -0.065 4.275 4.340 0.000 0.000 0.234 99 R C 2.222 178.519 176.300 -0.006 0.000 1.123 99 R CA 1.185 57.279 56.100 -0.010 0.000 0.975 99 R CB -0.324 29.970 30.300 -0.010 0.000 0.866 99 R HN 0.435 nan 8.270 nan 0.000 0.446 100 L N 0.156 121.375 121.223 -0.006 0.000 2.131 100 L HA -0.097 4.243 4.340 0.000 0.000 0.206 100 L C 2.114 178.981 176.870 -0.004 0.000 1.087 100 L CA 0.945 55.783 54.840 -0.004 0.000 0.767 100 L CB -0.126 41.932 42.059 -0.003 0.000 0.917 100 L HN 0.164 nan 8.230 nan 0.000 0.441 101 L N -0.942 120.276 121.223 -0.008 0.000 2.270 101 L HA 0.007 4.347 4.340 0.000 0.000 0.210 101 L C 0.245 177.117 176.870 0.004 0.000 1.104 101 L CA 0.078 54.914 54.840 -0.006 0.000 0.804 101 L CB 0.128 42.177 42.059 -0.016 0.000 0.937 101 L HN 0.103 nan 8.230 nan 0.000 0.450 102 L N 0.152 121.379 121.223 0.005 0.000 2.343 102 L HA 0.386 4.726 4.340 0.000 0.000 0.275 102 L C -1.916 174.966 176.870 0.020 0.000 1.056 102 L CA -1.823 53.029 54.840 0.019 0.000 0.804 102 L CB 0.190 42.263 42.059 0.023 0.000 1.203 102 L HN -0.200 nan 8.230 nan 0.000 0.440 103 P HA 0.051 nan 4.420 nan 0.000 0.269 103 P C 0.730 178.043 177.300 0.022 0.000 1.215 103 P CA -0.103 63.012 63.100 0.024 0.000 0.780 103 P CB 0.586 32.304 31.700 0.030 0.000 0.898 104 G N 1.741 110.549 108.800 0.013 0.000 2.649 104 G HA2 -0.340 3.620 3.960 0.000 0.000 0.220 104 G HA3 -0.340 3.620 3.960 0.000 0.000 0.220 104 G C 1.422 176.320 174.900 -0.003 0.000 1.189 104 G CA 1.040 46.141 45.100 0.002 0.000 0.777 104 G HN 0.670 nan 8.290 nan 0.000 0.602 105 E N -0.561 119.646 120.200 0.012 0.000 2.047 105 E HA -0.070 4.280 4.350 0.000 0.000 0.191 105 E C 2.520 179.157 176.600 0.062 0.000 0.987 105 E CA 0.676 57.084 56.400 0.013 0.000 0.799 105 E CB -0.200 29.530 29.700 0.051 0.000 0.752 105 E HN 0.283 nan 8.360 nan 0.000 0.449 106 L N 0.789 122.079 121.223 0.112 0.000 2.079 106 L HA -0.134 4.206 4.340 0.000 0.000 0.210 106 L C 2.182 179.117 176.870 0.109 0.000 1.081 106 L CA 1.977 56.914 54.840 0.161 0.000 0.752 106 L CB -0.650 41.472 42.059 0.104 0.000 0.896 106 L HN 0.151 nan 8.230 nan 0.000 0.433 107 A N -0.950 121.897 122.820 0.044 0.000 1.933 107 A HA -0.234 4.086 4.320 0.000 0.000 0.218 107 A C 2.310 179.887 177.584 -0.011 0.000 1.175 107 A CA 1.784 53.831 52.037 0.016 0.000 0.628 107 A CB -0.439 18.561 19.000 0.000 0.000 0.814 107 A HN 0.468 nan 8.150 nan 0.000 0.444 108 K N -0.953 119.408 120.400 -0.065 0.000 2.032 108 K HA -0.187 4.133 4.320 0.000 0.000 0.209 108 K C 2.024 178.542 176.600 -0.137 0.000 1.048 108 K CA 1.661 57.863 56.287 -0.142 0.000 0.927 108 K CB -0.422 31.921 32.500 -0.261 0.000 0.712 108 K HN 0.631 nan 8.250 nan 0.000 0.441 109 H N 0.096 119.165 119.070 -0.002 0.000 2.326 109 H HA -0.041 4.515 4.556 -0.000 0.000 0.301 109 H C 2.218 177.543 175.328 -0.005 0.000 1.081 109 H CA 1.501 57.548 56.048 -0.002 0.000 1.334 109 H CB -0.318 29.445 29.762 0.001 0.000 1.385 109 H HN 0.270 nan 8.280 nan 0.000 0.504 110 A N 0.903 123.793 122.820 0.117 0.000 1.883 110 A HA -0.129 4.191 4.320 0.000 0.000 0.217 110 A C 2.878 180.473 177.584 0.018 0.000 1.186 110 A CA 1.741 53.810 52.037 0.052 0.000 0.624 110 A CB -0.976 18.043 19.000 0.032 0.000 0.822 110 A HN 0.210 nan 8.150 nan 0.000 0.444 111 V N -0.482 119.434 119.914 0.004 0.000 2.332 111 V HA -0.234 3.886 4.120 0.000 0.000 0.248 111 V C 2.836 178.925 176.094 -0.007 0.000 1.055 111 V CA 2.384 64.677 62.300 -0.012 0.000 1.038 111 V CB -0.709 31.101 31.823 -0.021 0.000 0.651 111 V HN 0.669 nan 8.190 nan 0.000 0.450 112 S N -0.873 114.828 115.700 0.001 0.000 2.356 112 S HA -0.204 4.266 4.470 0.000 0.000 0.223 112 S C 2.026 176.635 174.600 0.015 0.000 1.032 112 S CA 1.532 59.736 58.200 0.007 0.000 1.005 112 S CB -0.244 62.965 63.200 0.016 0.000 0.867 112 S HN 0.625 nan 8.310 nan 0.000 0.449 113 E N 0.602 120.816 120.200 0.025 0.000 2.077 113 E HA -0.053 4.297 4.350 0.000 0.000 0.193 113 E C 2.236 178.835 176.600 -0.001 0.000 0.989 113 E CA 1.107 57.517 56.400 0.017 0.000 0.800 113 E CB -1.105 28.607 29.700 0.021 0.000 0.746 113 E HN 0.610 nan 8.360 nan 0.000 0.452 114 G N 0.836 109.629 108.800 -0.011 0.000 2.459 114 G HA2 -0.275 3.685 3.960 0.000 0.000 0.217 114 G HA3 -0.275 3.685 3.960 0.000 0.000 0.217 114 G C 1.723 176.609 174.900 -0.023 0.000 1.183 114 G CA 1.614 46.696 45.100 -0.029 0.000 0.776 114 G HN 0.251 nan 8.290 nan 0.000 0.552 115 T N 0.924 115.470 114.554 -0.013 0.000 2.684 115 T HA -0.094 4.256 4.350 0.000 0.000 0.267 115 T C 2.316 177.019 174.700 0.004 0.000 1.036 115 T CA 1.491 63.587 62.100 -0.006 0.000 1.148 115 T CB -0.183 68.683 68.868 -0.005 0.000 0.863 115 T HN 0.281 nan 8.240 nan 0.000 0.436 116 K N 1.119 121.523 120.400 0.008 0.000 2.020 116 K HA -0.083 4.237 4.320 0.000 0.000 0.212 116 K C 2.732 179.346 176.600 0.025 0.000 1.050 116 K CA 1.411 57.708 56.287 0.017 0.000 0.929 116 K CB -0.449 32.061 32.500 0.017 0.000 0.714 116 K HN 0.320 nan 8.250 nan 0.000 0.443 117 A N 1.114 123.943 122.820 0.016 0.000 1.908 117 A HA -0.143 4.177 4.320 0.000 0.000 0.218 117 A C 2.409 180.019 177.584 0.043 0.000 1.181 117 A CA 1.622 53.673 52.037 0.023 0.000 0.627 117 A CB -0.699 18.294 19.000 -0.011 0.000 0.818 117 A HN 0.103 nan 8.150 nan 0.000 0.445 118 V N -0.483 119.441 119.914 0.017 0.000 2.427 118 V HA -0.207 3.913 4.120 0.000 0.000 0.248 118 V C 2.736 178.887 176.094 0.094 0.000 1.051 118 V CA 2.408 64.730 62.300 0.036 0.000 1.048 118 V CB -1.113 30.709 31.823 -0.001 0.000 0.666 118 V HN 0.619 nan 8.190 nan 0.000 0.456 119 T N -0.238 114.352 114.554 0.061 0.000 2.674 119 T HA -0.210 4.140 4.350 0.000 0.000 0.265 119 T C 1.943 176.685 174.700 0.070 0.000 1.039 119 T CA 1.609 63.742 62.100 0.056 0.000 1.150 119 T CB -0.222 68.666 68.868 0.033 0.000 0.864 119 T HN 0.460 nan 8.240 nan 0.000 0.427 120 K N 0.045 120.489 120.400 0.074 0.000 2.063 120 K HA -0.148 4.172 4.320 0.000 0.000 0.208 120 K C 2.123 178.781 176.600 0.097 0.000 1.048 120 K CA 1.516 57.846 56.287 0.071 0.000 0.928 120 K CB -0.364 32.178 32.500 0.069 0.000 0.713 120 K HN 0.407 nan 8.250 nan 0.000 0.442 121 Y N 1.767 122.067 120.300 -0.000 0.000 2.224 121 Y HA -0.241 4.309 4.550 0.000 0.000 0.289 121 Y C 2.199 178.099 175.900 0.000 0.000 1.146 121 Y CA 1.647 59.747 58.100 0.000 0.000 1.182 121 Y CB -0.013 38.446 38.460 -0.002 0.000 0.983 121 Y HN -0.018 nan 8.280 nan 0.000 0.524 122 T N -1.335 113.285 114.554 0.109 0.000 2.894 122 T HA -0.107 4.243 4.350 0.000 0.000 0.258 122 T C 1.950 176.634 174.700 -0.027 0.000 1.043 122 T CA 1.373 63.489 62.100 0.027 0.000 1.141 122 T CB -0.320 68.592 68.868 0.073 0.000 0.873 122 T HN 0.216 nan 8.240 nan 0.000 0.449 123 S N 1.271 116.968 115.700 -0.005 0.000 2.493 123 S HA 0.017 4.487 4.470 0.000 0.000 0.243 123 S C 1.892 176.470 174.600 -0.037 0.000 0.991 123 S CA 1.114 59.306 58.200 -0.014 0.000 0.957 123 S CB -0.346 62.855 63.200 0.001 0.000 0.756 123 S HN 0.669 nan 8.310 nan 0.000 0.521 124 S N 0.393 116.051 115.700 -0.070 0.000 2.651 124 S HA 0.315 4.785 4.470 0.000 0.000 0.246 124 S C 0.616 175.116 174.600 -0.166 0.000 1.039 124 S CA -0.453 57.689 58.200 -0.097 0.000 1.013 124 S CB 0.246 63.394 63.200 -0.087 0.000 0.861 124 S HN 0.050 nan 8.310 nan 0.000 0.485 125 K N 0.000 120.305 120.400 -0.159 0.000 2.780 125 K HA 0.000 4.320 4.320 0.000 0.000 0.191 125 K CA 0.000 56.177 56.287 -0.183 0.000 0.838 125 K CB 0.000 32.436 32.500 -0.106 0.000 1.064 125 K HN 0.000 nan 8.250 nan 0.000 0.543