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_B DATA FIRST_RESID 33 DATA SEQUENCE RKESYSIYVY KVLKQVHPDT GISSKAMGIM NSFVNDIFER IAGEASRLAH DATA SEQUENCE YNKRSTITSR EIQTAVRLLL PGELAKHAVS EGTKAVTKYT SS 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 0.000 176.281 176.300 -0.032 0.000 0.893 33 R CA 0.000 56.086 56.100 -0.023 0.000 0.921 33 R CB 0.000 30.289 30.300 -0.019 0.000 0.687 34 K N 1.205 121.588 120.400 -0.028 0.000 2.208 34 K HA 0.311 4.631 4.320 -0.000 0.000 0.247 34 K C -0.145 176.425 176.600 -0.050 0.000 0.953 34 K CA -0.936 55.331 56.287 -0.035 0.000 0.837 34 K CB 1.724 34.219 32.500 -0.009 0.000 1.131 34 K HN -0.118 nan 8.250 nan 0.000 0.431 35 E N 1.122 121.273 120.200 -0.082 0.000 2.413 35 E HA -0.024 4.326 4.350 -0.000 0.000 0.263 35 E C -0.420 176.100 176.600 -0.134 0.000 1.015 35 E CA 0.340 56.634 56.400 -0.176 0.000 0.916 35 E CB 1.177 30.676 29.700 -0.335 0.000 0.947 35 E HN 0.373 nan 8.360 nan 0.000 0.440 36 S N 2.404 117.987 115.700 -0.196 0.000 2.489 36 S HA 0.344 4.814 4.470 -0.000 0.000 0.291 36 S C -0.461 174.031 174.600 -0.181 0.000 1.151 36 S CA -0.436 57.715 58.200 -0.081 0.000 1.082 36 S CB 0.273 63.446 63.200 -0.045 0.000 1.019 36 S HN 0.438 nan 8.310 nan 0.000 0.492 37 Y N 2.310 122.676 120.300 0.111 0.000 2.641 37 Y HA 0.229 4.779 4.550 -0.000 0.000 0.248 37 Y C 2.070 178.064 175.900 0.157 0.000 1.170 37 Y CA -0.293 57.960 58.100 0.255 0.000 1.201 37 Y CB 0.134 38.712 38.460 0.197 0.000 1.232 37 Y HN 0.618 nan 8.280 nan 0.000 0.537 38 S N 0.761 116.536 115.700 0.125 0.000 2.380 38 S HA -0.235 4.235 4.470 -0.000 0.000 0.229 38 S C 1.956 176.563 174.600 0.012 0.000 1.050 38 S CA 1.833 60.034 58.200 0.002 0.000 1.100 38 S CB -0.281 62.920 63.200 0.001 0.000 0.984 38 S HN 0.354 nan 8.310 nan 0.000 0.434 39 I N 0.825 121.349 120.570 -0.077 0.000 2.113 39 I HA -0.218 3.952 4.170 -0.000 0.000 0.242 39 I C 2.262 178.287 176.117 -0.153 0.000 1.064 39 I CA 1.727 62.931 61.300 -0.159 0.000 1.320 39 I CB -1.903 35.770 38.000 -0.543 0.000 1.028 39 I HN 0.313 nan 8.210 nan 0.000 0.406 40 Y N 0.594 120.990 120.300 0.159 0.000 2.200 40 Y HA -0.113 4.437 4.550 -0.000 0.000 0.290 40 Y C 2.760 178.738 175.900 0.130 0.000 1.137 40 Y CA 1.202 59.392 58.100 0.149 0.000 1.163 40 Y CB -1.408 37.157 38.460 0.176 0.000 0.988 40 Y HN 0.041 nan 8.280 nan 0.000 0.518 41 V N -0.728 119.319 119.914 0.222 0.000 2.515 41 V HA -0.287 3.833 4.120 -0.000 0.000 0.250 41 V C 1.819 177.956 176.094 0.073 0.000 1.058 41 V CA 1.605 63.971 62.300 0.111 0.000 1.064 41 V CB -0.627 31.221 31.823 0.041 0.000 0.675 41 V HN 0.474 nan 8.190 nan 0.000 0.461 42 Y N 0.715 121.051 120.300 0.060 0.000 2.145 42 Y HA -0.187 4.363 4.550 -0.000 0.000 0.286 42 Y C 2.725 178.649 175.900 0.040 0.000 1.145 42 Y CA 2.352 60.473 58.100 0.035 0.000 1.148 42 Y CB -0.086 38.375 38.460 0.002 0.000 0.981 42 Y HN 0.194 nan 8.280 nan 0.000 0.507 43 K N -0.467 120.069 120.400 0.228 0.000 2.063 43 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 43 K C 1.908 178.585 176.600 0.127 0.000 1.048 43 K CA 1.670 58.048 56.287 0.152 0.000 0.928 43 K CB -0.488 32.099 32.500 0.145 0.000 0.713 43 K HN 0.142 nan 8.250 nan 0.000 0.442 44 V N 1.693 121.685 119.914 0.130 0.000 2.427 44 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 44 V C 2.187 178.319 176.094 0.064 0.000 1.051 44 V CA 1.256 63.610 62.300 0.089 0.000 1.048 44 V CB -0.387 31.489 31.823 0.088 0.000 0.666 44 V HN 0.266 nan 8.190 nan 0.000 0.456 45 L N 0.386 121.660 121.223 0.085 0.000 2.079 45 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 45 L C 2.309 179.230 176.870 0.086 0.000 1.081 45 L CA 1.979 56.868 54.840 0.081 0.000 0.752 45 L CB -0.737 41.392 42.059 0.117 0.000 0.896 45 L HN 0.220 nan 8.230 nan 0.000 0.433 46 K N -0.999 119.461 120.400 0.100 0.000 2.155 46 K HA -0.122 4.198 4.320 -0.000 0.000 0.203 46 K C 2.021 178.654 176.600 0.054 0.000 1.052 46 K CA 1.362 57.699 56.287 0.083 0.000 0.948 46 K CB -0.096 32.451 32.500 0.078 0.000 0.728 46 K HN 0.557 nan 8.250 nan 0.000 0.448 47 Q N 0.148 119.973 119.800 0.041 0.000 2.172 47 Q HA -0.091 4.249 4.340 -0.000 0.000 0.200 47 Q C 2.132 178.124 176.000 -0.014 0.000 0.964 47 Q CA 1.034 56.850 55.803 0.021 0.000 0.855 47 Q CB 0.088 28.840 28.738 0.023 0.000 0.918 47 Q HN 0.114 nan 8.270 nan 0.000 0.444 48 V N -0.717 119.163 119.914 -0.057 0.000 2.685 48 V HA -0.063 4.057 4.120 -0.000 0.000 0.244 48 V C -0.125 175.786 176.094 -0.305 0.000 1.054 48 V CA 1.095 63.271 62.300 -0.207 0.000 1.076 48 V CB 0.165 31.818 31.823 -0.282 0.000 0.725 48 V HN 0.329 nan 8.190 nan 0.000 0.467 49 H N -0.597 118.493 119.070 0.034 0.000 2.596 49 H HA 0.298 4.854 4.556 -0.000 0.000 0.240 49 H C -2.248 173.101 175.328 0.035 0.000 1.406 49 H CA -1.382 54.684 56.048 0.029 0.000 1.504 49 H CB 1.428 31.205 29.762 0.025 0.000 1.688 49 H HN 0.191 nan 8.280 nan 0.000 0.546 50 P HA -0.244 nan 4.420 nan 0.000 0.217 50 P C 1.279 178.627 177.300 0.079 0.000 1.151 50 P CA 1.488 64.640 63.100 0.088 0.000 0.849 50 P CB 0.336 32.075 31.700 0.065 0.000 0.787 51 D N -0.755 119.695 120.400 0.082 0.000 2.097 51 D HA -0.096 4.544 4.640 -0.000 0.000 0.195 51 D C 0.856 177.181 176.300 0.043 0.000 0.989 51 D CA 1.380 55.409 54.000 0.048 0.000 0.827 51 D CB -1.855 38.961 40.800 0.026 0.000 0.966 51 D HN 0.222 nan 8.370 nan 0.000 0.456 52 T N -2.279 112.312 114.554 0.061 0.000 2.909 52 T HA 0.604 4.954 4.350 -0.000 0.000 0.286 52 T C 0.599 175.350 174.700 0.084 0.000 1.002 52 T CA -0.488 61.642 62.100 0.050 0.000 1.074 52 T CB 1.940 70.819 68.868 0.018 0.000 0.984 52 T HN 0.207 nan 8.240 nan 0.000 0.495 53 G N 0.642 109.486 108.800 0.073 0.000 2.642 53 G HA2 0.707 4.667 3.960 -0.000 0.000 0.291 53 G HA3 0.707 4.667 3.960 -0.000 0.000 0.291 53 G C -1.217 173.742 174.900 0.098 0.000 1.345 53 G CA -1.105 44.058 45.100 0.106 0.000 1.043 53 G HN 1.026 nan 8.290 nan 0.000 0.528 54 I N 0.035 120.676 120.570 0.118 0.000 2.649 54 I HA 0.344 4.514 4.170 -0.000 0.000 0.289 54 I C 0.192 176.343 176.117 0.057 0.000 1.222 54 I CA -0.715 60.619 61.300 0.057 0.000 1.046 54 I CB 1.950 39.947 38.000 -0.004 0.000 1.272 54 I HN 0.709 nan 8.210 nan 0.000 0.425 55 S N 3.885 119.603 115.700 0.030 0.000 2.600 55 S HA 0.150 4.620 4.470 -0.000 0.000 0.265 55 S C 1.282 175.892 174.600 0.015 0.000 1.325 55 S CA 0.093 58.311 58.200 0.031 0.000 1.002 55 S CB 1.503 64.714 63.200 0.019 0.000 0.921 55 S HN 0.800 nan 8.310 nan 0.000 0.554 56 S N 1.146 116.861 115.700 0.026 0.000 2.382 56 S HA -0.131 4.339 4.470 -0.000 0.000 0.228 56 S C 1.630 176.232 174.600 0.003 0.000 1.027 56 S CA 0.944 59.154 58.200 0.017 0.000 0.991 56 S CB -0.598 62.620 63.200 0.030 0.000 0.823 56 S HN 0.672 nan 8.310 nan 0.000 0.469 57 K N 2.300 122.703 120.400 0.006 0.000 2.032 57 K HA 0.194 4.514 4.320 -0.000 0.000 0.209 57 K C 2.356 178.955 176.600 -0.003 0.000 1.048 57 K CA 1.487 57.776 56.287 0.003 0.000 0.927 57 K CB -1.144 31.359 32.500 0.004 0.000 0.712 57 K HN 0.473 nan 8.250 nan 0.000 0.441 58 A N -0.045 122.770 122.820 -0.009 0.000 1.933 58 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 58 A C 2.122 179.688 177.584 -0.030 0.000 1.175 58 A CA 1.800 53.826 52.037 -0.019 0.000 0.628 58 A CB -0.462 18.524 19.000 -0.022 0.000 0.814 58 A HN 0.337 nan 8.150 nan 0.000 0.444 59 M N 0.449 120.020 119.600 -0.049 0.000 2.175 59 M HA 0.016 4.496 4.480 -0.000 0.000 0.264 59 M C 1.920 178.209 176.300 -0.018 0.000 1.063 59 M CA 1.570 56.825 55.300 -0.076 0.000 1.119 59 M CB -1.018 31.502 32.600 -0.134 0.000 1.377 59 M HN 0.298 nan 8.290 nan 0.000 0.415 60 G N -0.049 108.750 108.800 -0.002 0.000 2.422 60 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.218 60 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.218 60 G C 1.571 176.492 174.900 0.035 0.000 1.146 60 G CA 1.131 46.242 45.100 0.019 0.000 0.769 60 G HN 0.535 nan 8.290 nan 0.000 0.547 61 I N 0.396 120.982 120.570 0.026 0.000 2.252 61 I HA -0.125 4.045 4.170 -0.000 0.000 0.245 61 I C 2.792 178.957 176.117 0.081 0.000 1.102 61 I CA 0.673 61.997 61.300 0.041 0.000 1.385 61 I CB -0.116 37.891 38.000 0.012 0.000 1.064 61 I HN 0.090 nan 8.210 nan 0.000 0.414 62 M N 0.169 119.806 119.600 0.063 0.000 2.159 62 M HA -0.172 4.308 4.480 -0.000 0.000 0.263 62 M C 2.002 178.401 176.300 0.165 0.000 1.063 62 M CA 1.591 56.962 55.300 0.118 0.000 1.110 62 M CB -1.507 31.125 32.600 0.054 0.000 1.374 62 M HN 0.261 nan 8.290 nan 0.000 0.411 63 N N 0.256 119.029 118.700 0.122 0.000 2.120 63 N HA -0.081 4.659 4.740 -0.000 0.000 0.188 63 N C 1.822 177.407 175.510 0.125 0.000 1.024 63 N CA 1.391 54.533 53.050 0.155 0.000 0.852 63 N CB -0.294 38.274 38.487 0.134 0.000 1.003 63 N HN 0.263 nan 8.380 nan 0.000 0.424 64 S N 0.718 116.483 115.700 0.107 0.000 2.368 64 S HA -0.108 4.362 4.470 -0.000 0.000 0.225 64 S C 1.676 176.334 174.600 0.096 0.000 1.030 64 S CA 0.617 58.869 58.200 0.087 0.000 0.999 64 S CB -0.366 62.883 63.200 0.081 0.000 0.844 64 S HN 0.366 nan 8.310 nan 0.000 0.459 65 F N 2.630 122.576 119.950 -0.007 0.000 2.102 65 F HA -0.129 4.398 4.527 -0.000 0.000 0.298 65 F C 2.102 177.876 175.800 -0.043 0.000 1.105 65 F CA 1.069 59.056 58.000 -0.021 0.000 1.239 65 F CB -0.701 38.284 39.000 -0.026 0.000 0.991 65 F HN -0.027 nan 8.300 nan 0.000 0.474 66 V N 0.892 120.652 119.914 -0.256 0.000 2.295 66 V HA -0.344 3.776 4.120 -0.000 0.000 0.246 66 V C 1.998 177.890 176.094 -0.337 0.000 1.049 66 V CA 2.435 64.452 62.300 -0.471 0.000 1.024 66 V CB -1.130 30.327 31.823 -0.611 0.000 0.648 66 V HN 0.363 nan 8.190 nan 0.000 0.447 67 N N 0.197 118.806 118.700 -0.152 0.000 2.104 67 N HA -0.218 4.522 4.740 -0.000 0.000 0.190 67 N C 1.686 177.170 175.510 -0.043 0.000 1.024 67 N CA 1.476 54.492 53.050 -0.057 0.000 0.853 67 N CB -0.257 38.230 38.487 0.001 0.000 1.008 67 N HN 0.545 nan 8.380 nan 0.000 0.424 68 D N 0.833 121.180 120.400 -0.088 0.000 2.087 68 D HA -0.119 4.521 4.640 -0.000 0.000 0.192 68 D C 1.753 177.993 176.300 -0.100 0.000 0.993 68 D CA 1.017 54.974 54.000 -0.072 0.000 0.828 68 D CB -0.093 40.670 40.800 -0.062 0.000 0.968 68 D HN 0.056 nan 8.370 nan 0.000 0.448 69 I N 0.413 120.831 120.570 -0.254 0.000 2.226 69 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 69 I C 2.366 178.418 176.117 -0.108 0.000 1.100 69 I CA 0.675 61.827 61.300 -0.246 0.000 1.374 69 I CB -1.442 36.275 38.000 -0.471 0.000 1.057 69 I HN 0.069 nan 8.210 nan 0.000 0.413 70 F N 2.337 122.146 119.950 -0.235 0.000 2.069 70 F HA -0.239 4.288 4.527 -0.000 0.000 0.298 70 F C 2.485 178.228 175.800 -0.095 0.000 1.113 70 F CA 1.939 59.847 58.000 -0.153 0.000 1.214 70 F CB -0.398 38.526 39.000 -0.127 0.000 0.978 70 F HN 0.145 nan 8.300 nan 0.000 0.474 71 E N -0.186 120.214 120.200 0.333 0.000 2.077 71 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 71 E C 2.307 178.946 176.600 0.065 0.000 0.989 71 E CA 1.434 57.959 56.400 0.208 0.000 0.800 71 E CB -0.193 29.574 29.700 0.112 0.000 0.746 71 E HN 0.454 nan 8.360 nan 0.000 0.452 72 R N 0.422 120.929 120.500 0.011 0.000 2.073 72 R HA -0.084 4.256 4.340 -0.000 0.000 0.234 72 R C 2.455 178.729 176.300 -0.044 0.000 1.134 72 R CA 1.200 57.288 56.100 -0.019 0.000 0.952 72 R CB -0.375 29.905 30.300 -0.034 0.000 0.850 72 R HN 0.202 nan 8.270 nan 0.000 0.433 73 I N 0.703 121.222 120.570 -0.084 0.000 2.226 73 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 73 I C 2.623 178.661 176.117 -0.131 0.000 1.100 73 I CA 1.253 62.480 61.300 -0.121 0.000 1.374 73 I CB -0.407 37.483 38.000 -0.183 0.000 1.057 73 I HN 0.200 nan 8.210 nan 0.000 0.413 74 A N 0.910 123.635 122.820 -0.159 0.000 1.897 74 A HA -0.052 4.268 4.320 -0.000 0.000 0.215 74 A C 2.442 180.002 177.584 -0.040 0.000 1.181 74 A CA 1.610 53.569 52.037 -0.129 0.000 0.620 74 A CB -1.343 17.582 19.000 -0.125 0.000 0.821 74 A HN 0.441 nan 8.150 nan 0.000 0.443 75 G N -0.227 108.568 108.800 -0.010 0.000 2.446 75 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.217 75 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.217 75 G C 1.483 176.378 174.900 -0.009 0.000 1.168 75 G CA 1.474 46.573 45.100 -0.000 0.000 0.771 75 G HN 0.553 nan 8.290 nan 0.000 0.551 76 E N 1.003 121.192 120.200 -0.018 0.000 2.072 76 E HA 0.081 4.431 4.350 -0.000 0.000 0.191 76 E C 2.690 179.288 176.600 -0.003 0.000 0.985 76 E CA 1.375 57.767 56.400 -0.012 0.000 0.801 76 E CB -0.633 29.055 29.700 -0.019 0.000 0.750 76 E HN 0.275 nan 8.360 nan 0.000 0.452 77 A N 0.028 122.834 122.820 -0.022 0.000 1.940 77 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 77 A C 2.444 180.034 177.584 0.010 0.000 1.176 77 A CA 2.053 54.080 52.037 -0.016 0.000 0.631 77 A CB -1.076 17.893 19.000 -0.051 0.000 0.814 77 A HN 0.340 nan 8.150 nan 0.000 0.446 78 S N -0.905 114.800 115.700 0.009 0.000 2.368 78 S HA -0.205 4.265 4.470 -0.000 0.000 0.225 78 S C 2.197 176.836 174.600 0.065 0.000 1.030 78 S CA 1.682 59.900 58.200 0.030 0.000 0.999 78 S CB -0.309 62.899 63.200 0.015 0.000 0.844 78 S HN 0.581 nan 8.310 nan 0.000 0.459 79 R N 0.226 120.758 120.500 0.052 0.000 2.073 79 R HA 0.055 4.395 4.340 -0.000 0.000 0.234 79 R C 2.352 178.742 176.300 0.150 0.000 1.134 79 R CA 1.646 57.796 56.100 0.083 0.000 0.952 79 R CB -0.473 29.846 30.300 0.032 0.000 0.850 79 R HN 0.425 nan 8.270 nan 0.000 0.433 80 L N -0.432 120.860 121.223 0.115 0.000 2.012 80 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 80 L C 2.550 179.499 176.870 0.131 0.000 1.073 80 L CA 1.517 56.443 54.840 0.144 0.000 0.748 80 L CB -0.551 41.557 42.059 0.082 0.000 0.891 80 L HN 0.319 nan 8.230 nan 0.000 0.431 81 A N -0.721 122.156 122.820 0.095 0.000 1.883 81 A HA -0.327 3.993 4.320 -0.000 0.000 0.217 81 A C 2.116 179.760 177.584 0.101 0.000 1.186 81 A CA 2.167 54.247 52.037 0.072 0.000 0.624 81 A CB -0.918 18.117 19.000 0.060 0.000 0.822 81 A HN 0.558 nan 8.150 nan 0.000 0.444 82 H N -2.304 116.803 119.070 0.061 0.000 2.321 82 H HA -0.205 4.351 4.556 -0.000 0.000 0.300 82 H C 1.901 177.303 175.328 0.123 0.000 1.087 82 H CA 2.237 58.327 56.048 0.071 0.000 1.319 82 H CB -0.450 29.349 29.762 0.062 0.000 1.379 82 H HN 0.501 nan 8.280 nan 0.000 0.501 83 Y N 1.355 121.658 120.300 0.005 0.000 2.193 83 Y HA -0.199 4.351 4.550 0.000 0.000 0.285 83 Y C 1.035 176.883 175.900 -0.087 0.000 1.166 83 Y CA 2.051 60.122 58.100 -0.048 0.000 1.181 83 Y CB -0.625 37.844 38.460 0.015 0.000 0.976 83 Y HN 0.320 nan 8.280 nan 0.000 0.520 84 N N 0.032 118.660 118.700 -0.119 0.000 2.268 84 N HA 0.063 4.803 4.740 -0.000 0.000 0.204 84 N C -0.285 175.138 175.510 -0.146 0.000 1.124 84 N CA 0.154 53.074 53.050 -0.218 0.000 0.838 84 N CB 0.101 38.489 38.487 -0.165 0.000 0.994 84 N HN -0.011 nan 8.380 nan 0.000 0.489 85 K N 0.081 120.396 120.400 -0.141 0.000 3.077 85 K HA -0.201 4.119 4.320 -0.000 0.000 0.264 85 K C -0.862 175.700 176.600 -0.064 0.000 1.008 85 K CA 0.536 56.753 56.287 -0.116 0.000 0.740 85 K CB -0.920 31.515 32.500 -0.110 0.000 1.273 85 K HN 0.132 nan 8.250 nan 0.000 0.477 86 R N -0.418 120.057 120.500 -0.041 0.000 2.393 86 R HA 0.307 4.647 4.340 -0.000 0.000 0.310 86 R C 0.703 177.006 176.300 0.004 0.000 0.968 86 R CA -0.532 55.556 56.100 -0.019 0.000 0.867 86 R CB 1.622 31.911 30.300 -0.018 0.000 1.124 86 R HN 0.022 nan 8.270 nan 0.000 0.450 87 S N 0.445 116.148 115.700 0.005 0.000 2.558 87 S HA 0.046 4.516 4.470 -0.000 0.000 0.217 87 S C 0.160 174.770 174.600 0.016 0.000 0.975 87 S CA 0.560 58.770 58.200 0.017 0.000 0.912 87 S CB 0.422 63.629 63.200 0.012 0.000 0.776 87 S HN 0.502 nan 8.310 nan 0.000 0.526 88 T N 1.743 116.303 114.554 0.009 0.000 2.824 88 T HA 0.498 4.848 4.350 -0.000 0.000 0.282 88 T C -0.383 174.318 174.700 0.002 0.000 0.993 88 T CA -0.388 61.715 62.100 0.006 0.000 0.967 88 T CB 1.578 70.447 68.868 0.001 0.000 0.960 88 T HN 0.046 nan 8.240 nan 0.000 0.441 89 I N 3.990 124.559 120.570 -0.002 0.000 2.352 89 I HA 0.307 4.477 4.170 -0.000 0.000 0.290 89 I C 1.173 177.278 176.117 -0.021 0.000 1.036 89 I CA -0.190 61.103 61.300 -0.012 0.000 1.336 89 I CB 0.981 38.970 38.000 -0.019 0.000 1.407 89 I HN 0.755 nan 8.210 nan 0.000 0.497 90 T N 0.803 115.343 114.554 -0.024 0.000 2.841 90 T HA 0.213 4.563 4.350 -0.000 0.000 0.276 90 T C 1.113 175.790 174.700 -0.039 0.000 1.003 90 T CA -0.127 61.957 62.100 -0.028 0.000 0.995 90 T CB 1.479 70.336 68.868 -0.018 0.000 1.260 90 T HN 0.538 nan 8.240 nan 0.000 0.581 91 S N -0.664 115.012 115.700 -0.039 0.000 2.507 91 S HA -0.089 4.381 4.470 -0.000 0.000 0.235 91 S C 1.939 176.517 174.600 -0.037 0.000 0.988 91 S CA 0.549 58.721 58.200 -0.047 0.000 0.944 91 S CB -0.647 62.527 63.200 -0.043 0.000 0.762 91 S HN 0.751 nan 8.310 nan 0.000 0.526 92 R N 1.148 121.632 120.500 -0.027 0.000 2.062 92 R HA -0.037 4.303 4.340 -0.000 0.000 0.229 92 R C 1.952 178.239 176.300 -0.021 0.000 1.128 92 R CA 1.564 57.652 56.100 -0.020 0.000 0.960 92 R CB -0.232 30.059 30.300 -0.015 0.000 0.855 92 R HN 0.366 nan 8.270 nan 0.000 0.432 93 E N 0.632 120.819 120.200 -0.022 0.000 2.110 93 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 93 E C 1.845 178.424 176.600 -0.034 0.000 0.988 93 E CA 1.068 57.458 56.400 -0.018 0.000 0.804 93 E CB -0.099 29.593 29.700 -0.014 0.000 0.745 93 E HN 0.309 nan 8.360 nan 0.000 0.458 94 I N 0.736 121.274 120.570 -0.052 0.000 2.226 94 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 94 I C 2.444 178.526 176.117 -0.059 0.000 1.100 94 I CA 1.420 62.675 61.300 -0.075 0.000 1.374 94 I CB -1.071 36.870 38.000 -0.098 0.000 1.057 94 I HN 0.265 nan 8.210 nan 0.000 0.413 95 Q N 0.604 120.378 119.800 -0.043 0.000 2.046 95 Q HA -0.178 4.162 4.340 -0.000 0.000 0.200 95 Q C 2.151 178.139 176.000 -0.021 0.000 0.975 95 Q CA 2.426 58.210 55.803 -0.031 0.000 0.836 95 Q CB 0.037 28.761 28.738 -0.022 0.000 0.896 95 Q HN 0.404 nan 8.270 nan 0.000 0.428 96 T N 0.733 115.278 114.554 -0.015 0.000 2.720 96 T HA -0.156 4.194 4.350 -0.000 0.000 0.268 96 T C 1.792 176.487 174.700 -0.008 0.000 1.037 96 T CA 1.293 63.391 62.100 -0.005 0.000 1.144 96 T CB -0.459 68.412 68.868 0.006 0.000 0.864 96 T HN 0.490 nan 8.240 nan 0.000 0.444 97 A N 0.866 123.676 122.820 -0.018 0.000 1.908 97 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 97 A C 2.584 180.150 177.584 -0.030 0.000 1.181 97 A CA 1.402 53.424 52.037 -0.025 0.000 0.627 97 A CB -1.039 17.935 19.000 -0.043 0.000 0.818 97 A HN 0.364 nan 8.150 nan 0.000 0.445 98 V N -0.144 119.749 119.914 -0.035 0.000 2.407 98 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 98 V C 2.661 178.745 176.094 -0.016 0.000 1.055 98 V CA 2.181 64.462 62.300 -0.032 0.000 1.049 98 V CB -0.748 31.054 31.823 -0.034 0.000 0.662 98 V HN 0.530 nan 8.190 nan 0.000 0.455 99 R N -0.499 119.995 120.500 -0.010 0.000 2.066 99 R HA -0.084 4.256 4.340 -0.000 0.000 0.232 99 R C 2.297 178.596 176.300 -0.002 0.000 1.131 99 R CA 1.384 57.483 56.100 -0.002 0.000 0.955 99 R CB -0.417 29.884 30.300 0.002 0.000 0.851 99 R HN 0.405 nan 8.270 nan 0.000 0.432 100 L N 0.510 121.730 121.223 -0.003 0.000 2.046 100 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 100 L C 2.291 179.158 176.870 -0.006 0.000 1.077 100 L CA 1.249 56.087 54.840 -0.003 0.000 0.747 100 L CB -0.295 41.763 42.059 -0.003 0.000 0.896 100 L HN 0.191 nan 8.230 nan 0.000 0.432 101 L N -1.091 120.126 121.223 -0.011 0.000 2.209 101 L HA -0.018 4.322 4.340 -0.000 0.000 0.207 101 L C 0.318 177.185 176.870 -0.006 0.000 1.094 101 L CA 0.078 54.911 54.840 -0.012 0.000 0.790 101 L CB 0.036 42.082 42.059 -0.022 0.000 0.932 101 L HN 0.104 nan 8.230 nan 0.000 0.447 102 L N 0.604 121.824 121.223 -0.005 0.000 2.325 102 L HA 0.367 4.707 4.340 -0.000 0.000 0.279 102 L C -2.040 174.830 176.870 -0.000 0.000 1.054 102 L CA -1.741 53.100 54.840 0.001 0.000 0.804 102 L CB 0.390 42.450 42.059 0.003 0.000 1.200 102 L HN -0.193 nan 8.230 nan 0.000 0.436 103 P HA 0.180 nan 4.420 nan 0.000 0.280 103 P C 0.626 177.918 177.300 -0.014 0.000 1.244 103 P CA -0.023 63.073 63.100 -0.006 0.000 0.784 103 P CB 1.195 32.891 31.700 -0.007 0.000 0.913 104 G N 3.801 112.595 108.800 -0.010 0.000 2.850 104 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.353 104 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.353 104 G C 1.212 176.101 174.900 -0.018 0.000 0.983 104 G CA 1.452 46.545 45.100 -0.012 0.000 0.832 104 G HN 0.530 nan 8.290 nan 0.000 0.889 105 E N -0.245 119.926 120.200 -0.050 0.000 2.106 105 E HA 0.040 4.390 4.350 -0.000 0.000 0.192 105 E C 2.595 179.091 176.600 -0.174 0.000 0.984 105 E CA 0.984 57.321 56.400 -0.105 0.000 0.806 105 E CB -0.345 29.250 29.700 -0.174 0.000 0.750 105 E HN 0.350 nan 8.360 nan 0.000 0.458 106 L N -0.184 120.959 121.223 -0.133 0.000 2.131 106 L HA -0.029 4.311 4.340 -0.000 0.000 0.210 106 L C 1.988 178.851 176.870 -0.013 0.000 1.092 106 L CA 1.832 56.614 54.840 -0.097 0.000 0.759 106 L CB -0.787 41.241 42.059 -0.052 0.000 0.903 106 L HN 0.164 nan 8.230 nan 0.000 0.435 107 A N -1.286 121.534 122.820 -0.001 0.000 1.929 107 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 107 A C 2.326 179.941 177.584 0.051 0.000 1.176 107 A CA 1.331 53.380 52.037 0.020 0.000 0.628 107 A CB -0.312 18.694 19.000 0.011 0.000 0.816 107 A HN 0.388 nan 8.150 nan 0.000 0.444 108 K N -0.898 119.551 120.400 0.080 0.000 2.025 108 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 108 K C 1.915 178.630 176.600 0.191 0.000 1.049 108 K CA 1.560 57.926 56.287 0.132 0.000 0.933 108 K CB -0.348 32.253 32.500 0.168 0.000 0.714 108 K HN 0.711 nan 8.250 nan 0.000 0.438 109 H N -0.229 118.841 119.070 0.000 0.000 2.357 109 H HA -0.039 4.517 4.556 -0.000 0.000 0.301 109 H C 2.192 177.519 175.328 -0.002 0.000 1.082 109 H CA 0.674 56.723 56.048 0.000 0.000 1.342 109 H CB 0.089 29.853 29.762 0.003 0.000 1.389 109 H HN 0.251 nan 8.280 nan 0.000 0.511 110 A N 0.958 123.856 122.820 0.130 0.000 1.883 110 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 110 A C 2.701 180.303 177.584 0.030 0.000 1.186 110 A CA 1.623 53.695 52.037 0.058 0.000 0.624 110 A CB -0.974 18.046 19.000 0.033 0.000 0.822 110 A HN 0.194 nan 8.150 nan 0.000 0.444 111 V N -0.304 119.629 119.914 0.031 0.000 2.332 111 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 111 V C 2.868 178.966 176.094 0.006 0.000 1.055 111 V CA 2.420 64.727 62.300 0.012 0.000 1.038 111 V CB -0.700 31.132 31.823 0.015 0.000 0.651 111 V HN 0.707 nan 8.190 nan 0.000 0.450 112 S N -0.708 114.997 115.700 0.009 0.000 2.368 112 S HA -0.252 4.218 4.470 -0.000 0.000 0.225 112 S C 2.010 176.602 174.600 -0.013 0.000 1.030 112 S CA 2.029 60.219 58.200 -0.015 0.000 0.999 112 S CB -0.206 62.963 63.200 -0.052 0.000 0.844 112 S HN 0.642 nan 8.310 nan 0.000 0.459 113 E N 0.366 120.565 120.200 -0.002 0.000 2.106 113 E HA 0.046 4.396 4.350 -0.000 0.000 0.192 113 E C 2.032 178.629 176.600 -0.005 0.000 0.984 113 E CA 1.268 57.668 56.400 -0.000 0.000 0.806 113 E CB -0.934 28.774 29.700 0.014 0.000 0.750 113 E HN 0.556 nan 8.360 nan 0.000 0.458 114 G N -0.825 107.969 108.800 -0.010 0.000 2.421 114 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.216 114 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.216 114 G C 1.713 176.603 174.900 -0.016 0.000 1.171 114 G CA 1.313 46.400 45.100 -0.022 0.000 0.775 114 G HN 0.286 nan 8.290 nan 0.000 0.543 115 T N 0.791 115.339 114.554 -0.010 0.000 2.684 115 T HA -0.103 4.247 4.350 -0.000 0.000 0.267 115 T C 2.348 177.050 174.700 0.003 0.000 1.036 115 T CA 1.565 63.662 62.100 -0.005 0.000 1.148 115 T CB -0.179 68.686 68.868 -0.005 0.000 0.863 115 T HN 0.296 nan 8.240 nan 0.000 0.436 116 K N 0.934 121.334 120.400 0.001 0.000 2.032 116 K HA -0.065 4.255 4.320 -0.000 0.000 0.209 116 K C 2.693 179.306 176.600 0.021 0.000 1.048 116 K CA 1.316 57.608 56.287 0.007 0.000 0.927 116 K CB -0.373 32.129 32.500 0.002 0.000 0.712 116 K HN 0.297 nan 8.250 nan 0.000 0.441 117 A N 1.026 123.856 122.820 0.016 0.000 1.883 117 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 117 A C 2.389 180.006 177.584 0.056 0.000 1.186 117 A CA 1.734 53.788 52.037 0.027 0.000 0.624 117 A CB -0.784 18.214 19.000 -0.003 0.000 0.822 117 A HN 0.103 nan 8.150 nan 0.000 0.444 118 V N -0.483 119.451 119.914 0.032 0.000 2.427 118 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 118 V C 2.722 178.877 176.094 0.101 0.000 1.051 118 V CA 2.376 64.712 62.300 0.061 0.000 1.048 118 V CB -1.104 30.731 31.823 0.019 0.000 0.666 118 V HN 0.623 nan 8.190 nan 0.000 0.456 119 T N -0.376 114.214 114.554 0.061 0.000 2.674 119 T HA -0.240 4.109 4.350 -0.000 0.000 0.265 119 T C 1.979 176.713 174.700 0.056 0.000 1.039 119 T CA 1.954 64.083 62.100 0.048 0.000 1.150 119 T CB -0.185 68.698 68.868 0.026 0.000 0.864 119 T HN 0.474 nan 8.240 nan 0.000 0.427 120 K N -0.259 120.178 120.400 0.063 0.000 2.097 120 K HA -0.132 4.188 4.320 -0.000 0.000 0.205 120 K C 2.202 178.850 176.600 0.080 0.000 1.050 120 K CA 1.161 57.482 56.287 0.057 0.000 0.938 120 K CB -0.304 32.229 32.500 0.055 0.000 0.718 120 K HN 0.437 nan 8.250 nan 0.000 0.442 121 Y N 1.558 121.856 120.300 -0.002 0.000 2.200 121 Y HA -0.189 4.361 4.550 0.000 0.000 0.290 121 Y C 2.087 177.986 175.900 -0.001 0.000 1.137 121 Y CA 2.175 60.274 58.100 -0.001 0.000 1.163 121 Y CB -0.293 38.165 38.460 -0.003 0.000 0.988 121 Y HN 0.054 nan 8.280 nan 0.000 0.518 122 T N -0.444 114.170 114.554 0.100 0.000 2.821 122 T HA -0.197 4.153 4.350 -0.000 0.000 0.267 122 T C 2.116 176.784 174.700 -0.055 0.000 1.046 122 T CA 1.599 63.710 62.100 0.018 0.000 1.139 122 T CB -0.537 68.369 68.868 0.064 0.000 0.871 122 T HN 0.591 nan 8.240 nan 0.000 0.454 123 S N 1.985 117.664 115.700 -0.035 0.000 2.329 123 S HA -0.023 4.447 4.470 -0.000 0.000 0.215 123 S C 1.546 176.102 174.600 -0.075 0.000 1.031 123 S CA 0.700 58.875 58.200 -0.041 0.000 0.985 123 S CB -0.597 62.592 63.200 -0.018 0.000 0.917 123 S HN 0.568 nan 8.310 nan 0.000 0.441 124 S N 0.000 115.649 115.700 -0.084 0.000 2.498 124 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 124 S CA 0.000 58.139 58.200 -0.102 0.000 1.107 124 S CB 0.000 63.166 63.200 -0.056 0.000 0.593 124 S HN 0.000 nan 8.310 nan 0.000 0.517