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 1oap_1_A DATA FIRST_RESID 45 DATA SEQUENCE QQNNIVYFDL DKYDIRSDFA QMLDAHANFL RSNPSYKVTV EGHADERGTP DATA SEQUENCE EYNISLGERR ANAVKMYLQG KGVSADQISI VSYGKEKPAV LGHDEAAYSK DATA SEQUENCE NRRAVLVY 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 45 Q HA 0.000 nan 4.340 nan 0.000 0.214 45 Q C 0.000 176.099 176.000 0.166 0.000 1.003 45 Q CA 0.000 55.919 55.803 0.194 0.000 1.022 45 Q CB 0.000 28.907 28.738 0.281 0.000 1.108 46 Q N 1.929 121.793 119.800 0.107 0.000 2.495 46 Q HA 0.123 4.464 4.340 0.001 0.000 0.556 46 Q C 0.845 176.916 176.000 0.118 0.000 1.059 46 Q CA 0.904 56.766 55.803 0.099 0.000 0.593 46 Q CB 0.150 28.927 28.738 0.066 0.000 4.372 46 Q HN 0.509 nan 8.270 nan 0.000 0.292 47 N N 0.693 119.458 118.700 0.110 0.000 2.370 47 N HA -0.065 4.676 4.740 0.001 0.000 0.198 47 N C -0.132 175.534 175.510 0.260 0.000 1.156 47 N CA 0.379 53.518 53.050 0.149 0.000 0.839 47 N CB -0.012 38.528 38.487 0.088 0.000 0.989 47 N HN 0.367 nan 8.380 nan 0.000 0.468 48 N N 0.298 119.096 118.700 0.163 0.000 2.305 48 N HA 0.178 4.919 4.740 0.001 0.000 0.248 48 N C -0.784 174.690 175.510 -0.060 0.000 1.290 48 N CA -0.344 52.752 53.050 0.077 0.000 0.873 48 N CB 0.209 38.766 38.487 0.117 0.000 1.261 48 N HN 0.144 nan 8.380 nan 0.000 0.504 49 I N 0.754 121.284 120.570 -0.067 0.000 2.498 49 I HA 0.387 4.558 4.170 0.001 0.000 0.290 49 I C -0.757 175.099 176.117 -0.434 0.000 1.032 49 I CA -1.204 59.941 61.300 -0.259 0.000 1.073 49 I CB 2.618 40.434 38.000 -0.307 0.000 1.251 49 I HN -0.287 nan 8.210 nan 0.000 0.426 50 V N 6.460 125.977 119.914 -0.662 0.000 2.435 50 V HA 0.374 4.495 4.120 0.001 0.000 0.290 50 V C -0.752 174.561 176.094 -1.302 0.000 1.030 50 V CA -0.515 61.069 62.300 -1.194 0.000 0.881 50 V CB 1.326 32.580 31.823 -0.949 0.000 0.983 50 V HN 0.420 nan 8.190 nan 0.000 0.445 51 Y N 3.867 123.366 120.300 -1.335 0.000 2.457 51 Y HA 0.734 5.285 4.550 0.001 0.000 0.333 51 Y C -0.246 175.202 175.900 -0.753 0.000 1.119 51 Y CA -0.468 57.279 58.100 -0.589 0.000 1.143 51 Y CB 1.701 40.087 38.460 -0.124 0.000 1.230 51 Y HN 0.499 nan 8.280 nan 0.000 0.469 52 F N -0.023 119.985 119.950 0.096 0.000 2.620 52 F HA 0.372 4.900 4.527 0.001 0.000 0.320 52 F C -0.328 175.543 175.800 0.119 0.000 1.069 52 F CA -1.273 56.776 58.000 0.081 0.000 0.953 52 F CB 1.193 40.216 39.000 0.039 0.000 1.322 52 F HN 0.359 nan 8.300 nan 0.000 0.479 53 D N 0.884 121.469 120.400 0.308 0.000 2.348 53 D HA 0.213 4.853 4.640 0.001 0.000 0.249 53 D C -0.353 176.058 176.300 0.185 0.000 1.110 53 D CA -0.443 53.679 54.000 0.204 0.000 0.967 53 D CB 1.260 42.151 40.800 0.150 0.000 1.139 53 D HN 0.326 nan 8.370 nan 0.000 0.466 54 L N 2.085 123.394 121.223 0.143 0.000 2.640 54 L HA -0.100 4.241 4.340 0.001 0.000 0.280 54 L C 0.542 177.484 176.870 0.121 0.000 1.229 54 L CA 0.549 55.462 54.840 0.121 0.000 0.919 54 L CB -0.498 41.620 42.059 0.098 0.000 1.168 54 L HN 0.375 nan 8.230 nan 0.000 0.496 55 D N 1.701 122.184 120.400 0.138 0.000 3.070 55 D HA -0.203 4.438 4.640 0.001 0.000 0.220 55 D C -0.149 176.237 176.300 0.143 0.000 1.176 55 D CA 1.059 55.164 54.000 0.174 0.000 0.924 55 D CB -0.435 40.471 40.800 0.177 0.000 1.124 55 D HN 0.552 nan 8.370 nan 0.000 0.411 56 K N 0.023 120.490 120.400 0.111 0.000 2.208 56 K HA 0.447 4.768 4.320 0.001 0.000 0.247 56 K C 0.537 177.172 176.600 0.059 0.000 0.953 56 K CA -0.639 55.672 56.287 0.040 0.000 0.837 56 K CB 1.221 33.766 32.500 0.075 0.000 1.131 56 K HN 0.176 nan 8.250 nan 0.000 0.431 57 Y N -1.475 118.815 120.300 -0.017 0.000 2.742 57 Y HA 0.228 4.778 4.550 0.001 0.000 0.248 57 Y C -0.277 175.714 175.900 0.150 0.000 1.132 57 Y CA -1.255 56.714 58.100 -0.217 0.000 1.142 57 Y CB 0.211 38.472 38.460 -0.332 0.000 1.222 57 Y HN 0.391 nan 8.280 nan 0.000 0.575 58 D N 1.240 121.736 120.400 0.159 0.000 2.225 58 D HA 0.269 4.910 4.640 0.001 0.000 0.249 58 D C -0.249 176.232 176.300 0.302 0.000 1.052 58 D CA -0.383 53.716 54.000 0.165 0.000 0.909 58 D CB 2.490 43.305 40.800 0.026 0.000 1.186 58 D HN 0.326 nan 8.370 nan 0.000 0.431 59 I N 2.049 122.746 120.570 0.212 0.000 2.337 59 I HA 0.102 4.273 4.170 0.001 0.000 0.291 59 I C 0.979 177.150 176.117 0.090 0.000 1.046 59 I CA -0.695 60.652 61.300 0.078 0.000 1.324 59 I CB 0.589 38.602 38.000 0.021 0.000 1.409 59 I HN 0.030 nan 8.210 nan 0.000 0.494 60 R N 3.961 124.542 120.500 0.135 0.000 2.641 60 R HA 0.163 4.504 4.340 0.001 0.000 0.269 60 R C 1.218 177.573 176.300 0.092 0.000 1.074 60 R CA -0.194 55.991 56.100 0.140 0.000 1.133 60 R CB 0.396 30.801 30.300 0.174 0.000 1.029 60 R HN 0.577 nan 8.270 nan 0.000 0.488 61 S N 1.669 117.386 115.700 0.029 0.000 2.392 61 S HA -0.207 4.263 4.470 0.001 0.000 0.232 61 S C 1.011 175.560 174.600 -0.086 0.000 1.041 61 S CA 2.120 60.316 58.200 -0.006 0.000 1.026 61 S CB -0.217 62.977 63.200 -0.009 0.000 0.845 61 S HN 0.588 nan 8.310 nan 0.000 0.465 62 D N 0.197 120.476 120.400 -0.202 0.000 2.190 62 D HA -0.131 4.509 4.640 0.001 0.000 0.200 62 D C 1.078 177.042 176.300 -0.560 0.000 0.992 62 D CA 1.174 54.916 54.000 -0.430 0.000 0.854 62 D CB -0.220 40.178 40.800 -0.670 0.000 0.936 62 D HN 0.501 nan 8.370 nan 0.000 0.462 63 F N -0.121 119.767 119.950 -0.103 0.000 2.727 63 F HA 0.381 4.908 4.527 0.001 0.000 0.302 63 F C 2.187 177.880 175.800 -0.178 0.000 1.097 63 F CA -0.203 57.715 58.000 -0.136 0.000 1.330 63 F CB -0.042 38.836 39.000 -0.204 0.000 1.084 63 F HN -0.099 nan 8.300 nan 0.000 0.578 64 A N 0.252 123.041 122.820 -0.051 0.000 1.908 64 A HA -0.292 4.029 4.320 0.001 0.000 0.218 64 A C 2.200 179.804 177.584 0.033 0.000 1.181 64 A CA 2.085 54.071 52.037 -0.085 0.000 0.627 64 A CB -0.776 18.258 19.000 0.056 0.000 0.818 64 A HN 0.441 nan 8.150 nan 0.000 0.445 65 Q N -0.971 118.851 119.800 0.037 0.000 2.050 65 Q HA -0.195 4.145 4.340 0.001 0.000 0.202 65 Q C 2.178 178.226 176.000 0.081 0.000 0.980 65 Q CA 1.925 57.763 55.803 0.058 0.000 0.840 65 Q CB -0.237 28.513 28.738 0.021 0.000 0.898 65 Q HN 0.761 nan 8.270 nan 0.000 0.424 66 M N -0.006 119.646 119.600 0.087 0.000 2.108 66 M HA -0.196 4.285 4.480 0.001 0.000 0.261 66 M C 1.688 178.136 176.300 0.247 0.000 1.066 66 M CA 1.569 56.959 55.300 0.150 0.000 1.107 66 M CB -0.169 32.543 32.600 0.187 0.000 1.356 66 M HN 0.351 nan 8.290 nan 0.000 0.406 67 L N 0.284 121.609 121.223 0.169 0.000 2.141 67 L HA -0.208 4.133 4.340 0.001 0.000 0.209 67 L C 1.927 178.989 176.870 0.320 0.000 1.094 67 L CA 1.041 55.998 54.840 0.196 0.000 0.763 67 L CB -0.883 41.099 42.059 -0.129 0.000 0.908 67 L HN 0.301 nan 8.230 nan 0.000 0.437 68 D N 0.254 120.820 120.400 0.276 0.000 2.178 68 D HA -0.136 4.505 4.640 0.001 0.000 0.201 68 D C 2.221 178.627 176.300 0.176 0.000 0.980 68 D CA 1.346 55.500 54.000 0.255 0.000 0.842 68 D CB 0.037 40.954 40.800 0.196 0.000 0.948 68 D HN 0.290 nan 8.370 nan 0.000 0.472 69 A N 0.565 123.461 122.820 0.127 0.000 1.902 69 A HA -0.200 4.120 4.320 0.001 0.000 0.217 69 A C 1.931 179.524 177.584 0.015 0.000 1.181 69 A CA 1.228 53.282 52.037 0.027 0.000 0.623 69 A CB -0.689 18.274 19.000 -0.061 0.000 0.818 69 A HN 0.322 nan 8.150 nan 0.000 0.443 70 H N -0.605 118.563 119.070 0.163 0.000 2.357 70 H HA -0.001 4.556 4.556 0.001 0.000 0.301 70 H C 2.594 178.082 175.328 0.268 0.000 1.082 70 H CA 1.344 57.539 56.048 0.244 0.000 1.342 70 H CB -0.312 29.600 29.762 0.251 0.000 1.389 70 H HN 0.537 nan 8.280 nan 0.000 0.511 71 A N 1.349 124.363 122.820 0.322 0.000 1.902 71 A HA -0.211 4.109 4.320 0.001 0.000 0.217 71 A C 2.328 180.008 177.584 0.160 0.000 1.181 71 A CA 1.650 53.825 52.037 0.230 0.000 0.623 71 A CB -0.782 18.336 19.000 0.197 0.000 0.818 71 A HN 0.525 nan 8.150 nan 0.000 0.443 72 N N -1.516 117.270 118.700 0.143 0.000 2.069 72 N HA -0.202 4.539 4.740 0.001 0.000 0.191 72 N C 1.747 177.310 175.510 0.089 0.000 1.031 72 N CA 1.728 54.833 53.050 0.091 0.000 0.852 72 N CB -0.263 38.270 38.487 0.077 0.000 1.018 72 N HN 0.426 nan 8.380 nan 0.000 0.423 73 F N 1.857 121.786 119.950 -0.034 0.000 2.095 73 F HA -0.108 4.419 4.527 0.001 0.000 0.298 73 F C 2.067 177.826 175.800 -0.070 0.000 1.104 73 F CA 1.250 59.190 58.000 -0.100 0.000 1.232 73 F CB -0.456 38.448 39.000 -0.161 0.000 0.987 73 F HN 0.011 nan 8.300 nan 0.000 0.475 74 L N -0.171 121.036 121.223 -0.026 0.000 2.093 74 L HA -0.148 4.193 4.340 0.001 0.000 0.208 74 L C 2.669 179.490 176.870 -0.082 0.000 1.085 74 L CA 1.220 56.021 54.840 -0.065 0.000 0.755 74 L CB -0.612 41.553 42.059 0.176 0.000 0.904 74 L HN 0.018 nan 8.230 nan 0.000 0.435 75 R N -0.553 119.929 120.500 -0.030 0.000 2.081 75 R HA -0.079 4.261 4.340 0.001 0.000 0.235 75 R C 2.169 178.429 176.300 -0.067 0.000 1.131 75 R CA 1.551 57.636 56.100 -0.025 0.000 0.960 75 R CB -0.291 30.010 30.300 0.002 0.000 0.856 75 R HN 0.240 nan 8.270 nan 0.000 0.436 76 S N 0.472 116.103 115.700 -0.114 0.000 2.603 76 S HA 0.037 4.508 4.470 0.001 0.000 0.220 76 S C -0.252 174.240 174.600 -0.180 0.000 0.967 76 S CA 0.381 58.508 58.200 -0.122 0.000 0.920 76 S CB 0.028 63.164 63.200 -0.106 0.000 0.773 76 S HN 0.342 nan 8.310 nan 0.000 0.529 77 N N 0.985 119.536 118.700 -0.249 0.000 2.726 77 N HA 0.197 4.937 4.740 0.001 0.000 0.253 77 N C -2.420 173.071 175.510 -0.031 0.000 1.530 77 N CA -1.052 51.877 53.050 -0.201 0.000 0.772 77 N CB 1.467 39.562 38.487 -0.653 0.000 1.220 77 N HN -0.007 nan 8.380 nan 0.000 0.508 78 P HA -0.193 nan 4.420 nan 0.000 0.222 78 P C 0.758 178.090 177.300 0.054 0.000 1.142 78 P CA 1.248 64.363 63.100 0.025 0.000 0.788 78 P CB 0.277 31.983 31.700 0.009 0.000 0.767 79 S N -3.345 112.402 115.700 0.078 0.000 2.558 79 S HA 0.017 4.488 4.470 0.001 0.000 0.217 79 S C 0.639 175.237 174.600 -0.004 0.000 0.975 79 S CA -0.440 57.774 58.200 0.024 0.000 0.912 79 S CB -0.924 62.262 63.200 -0.023 0.000 0.776 79 S HN -0.015 nan 8.310 nan 0.000 0.526 80 Y N 2.500 122.790 120.300 -0.018 0.000 2.336 80 Y HA 0.516 5.067 4.550 0.002 0.000 0.331 80 Y C 0.780 176.746 175.900 0.109 0.000 1.211 80 Y CA -0.356 57.781 58.100 0.063 0.000 1.346 80 Y CB 0.700 39.182 38.460 0.036 0.000 1.271 80 Y HN 0.036 nan 8.280 nan 0.000 0.538 81 K N 1.679 122.239 120.400 0.267 0.000 2.371 81 K HA 0.708 5.029 4.320 0.001 0.000 0.251 81 K C -1.612 175.081 176.600 0.155 0.000 0.934 81 K CA -1.038 55.350 56.287 0.168 0.000 0.798 81 K CB 2.993 35.537 32.500 0.074 0.000 1.204 81 K HN 0.409 nan 8.250 nan 0.000 0.427 82 V N 1.166 121.080 119.914 0.001 0.000 2.962 82 V HA 0.535 4.656 4.120 0.001 0.000 0.313 82 V C -1.331 174.658 176.094 -0.176 0.000 1.099 82 V CA -0.265 61.870 62.300 -0.276 0.000 0.971 82 V CB 2.478 34.004 31.823 -0.496 0.000 1.028 82 V HN 0.806 nan 8.190 nan 0.000 0.430 83 T N 4.495 118.926 114.554 -0.206 0.000 2.807 83 T HA 0.585 4.936 4.350 0.001 0.000 0.279 83 T C -0.815 173.812 174.700 -0.122 0.000 0.993 83 T CA -0.286 61.746 62.100 -0.113 0.000 0.970 83 T CB 1.483 70.317 68.868 -0.057 0.000 0.950 83 T HN 0.553 nan 8.240 nan 0.000 0.441 84 V N 3.995 123.853 119.914 -0.093 0.000 2.370 84 V HA 0.349 4.470 4.120 0.001 0.000 0.279 84 V C 0.109 176.166 176.094 -0.062 0.000 1.029 84 V CA -0.722 61.529 62.300 -0.081 0.000 0.870 84 V CB 1.228 33.009 31.823 -0.070 0.000 0.984 84 V HN 0.841 nan 8.190 nan 0.000 0.451 85 E N 3.528 123.716 120.200 -0.020 0.000 2.113 85 E HA 0.531 4.882 4.350 0.001 0.000 0.273 85 E C 0.245 176.767 176.600 -0.130 0.000 0.924 85 E CA -0.345 56.051 56.400 -0.006 0.000 0.764 85 E CB 1.986 31.805 29.700 0.198 0.000 1.104 85 E HN 0.818 nan 8.360 nan 0.000 0.406 86 G N 2.932 111.573 108.800 -0.264 0.000 2.389 86 G HA2 0.373 4.334 3.960 0.001 0.000 0.317 86 G HA3 0.373 4.334 3.960 0.001 0.000 0.317 86 G C -0.457 174.162 174.900 -0.467 0.000 1.137 86 G CA -0.205 44.732 45.100 -0.271 0.000 0.870 86 G HN 0.505 nan 8.290 nan 0.000 0.496 87 H N -0.477 118.574 119.070 -0.030 0.000 2.943 87 H HA 0.769 5.326 4.556 0.001 0.000 0.323 87 H C -0.395 174.903 175.328 -0.051 0.000 1.296 87 H CA -0.323 55.722 56.048 -0.005 0.000 1.155 87 H CB 2.256 32.036 29.762 0.031 0.000 1.882 87 H HN 0.830 nan 8.280 nan 0.000 0.553 88 A N 0.864 123.754 122.820 0.117 0.000 2.606 88 A HA 0.382 4.703 4.320 0.001 0.000 0.293 88 A C -1.140 176.477 177.584 0.055 0.000 1.082 88 A CA -0.809 51.246 52.037 0.031 0.000 0.685 88 A CB 1.579 20.531 19.000 -0.081 0.000 1.284 88 A HN 0.747 nan 8.150 nan 0.000 0.408 89 D N -0.277 120.140 120.400 0.029 0.000 2.398 89 D HA 0.223 4.863 4.640 0.001 0.000 0.247 89 D C 0.867 177.117 176.300 -0.084 0.000 1.227 89 D CA 0.191 54.185 54.000 -0.010 0.000 0.980 89 D CB 0.365 41.124 40.800 -0.068 0.000 1.106 89 D HN 0.701 nan 8.370 nan 0.000 0.493 90 E N -0.870 119.259 120.200 -0.119 0.000 2.472 90 E HA -0.137 4.214 4.350 0.001 0.000 0.200 90 E C 0.038 176.599 176.600 -0.065 0.000 1.046 90 E CA 0.031 56.407 56.400 -0.040 0.000 0.871 90 E CB -0.138 29.612 29.700 0.084 0.000 0.806 90 E HN 0.181 nan 8.360 nan 0.000 0.533 91 R N 1.249 121.646 120.500 -0.171 0.000 2.449 91 R HA 0.379 4.720 4.340 0.001 0.000 0.296 91 R C 0.321 176.640 176.300 0.031 0.000 1.047 91 R CA 1.239 57.287 56.100 -0.088 0.000 1.018 91 R CB 0.952 31.170 30.300 -0.137 0.000 0.962 91 R HN 0.388 nan 8.270 nan 0.000 0.428 92 G N 1.368 110.189 108.800 0.034 0.000 2.662 92 G HA2 -0.207 3.753 3.960 0.001 0.000 0.686 92 G HA3 -0.207 3.753 3.960 0.001 0.000 0.686 92 G C -0.335 174.623 174.900 0.097 0.000 1.271 92 G CA -0.643 44.499 45.100 0.069 0.000 0.816 92 G HN 0.785 nan 8.290 nan 0.000 0.608 93 T N -0.417 114.193 114.554 0.092 0.000 2.855 93 T HA 0.435 4.786 4.350 0.001 0.000 0.322 93 T C -0.794 173.967 174.700 0.101 0.000 1.088 93 T CA 0.106 62.255 62.100 0.082 0.000 1.104 93 T CB 1.214 70.122 68.868 0.067 0.000 0.996 93 T HN 0.327 nan 8.240 nan 0.000 0.549 94 P HA -0.070 nan 4.420 nan 0.000 0.215 94 P C 1.292 178.605 177.300 0.021 0.000 1.153 94 P CA 1.142 64.264 63.100 0.037 0.000 0.853 94 P CB 0.028 31.744 31.700 0.026 0.000 0.788 95 E N -1.634 118.586 120.200 0.033 0.000 2.072 95 E HA -0.221 4.130 4.350 0.001 0.000 0.191 95 E C 1.994 178.612 176.600 0.030 0.000 0.985 95 E CA 0.969 57.380 56.400 0.017 0.000 0.801 95 E CB -1.296 28.419 29.700 0.025 0.000 0.750 95 E HN 0.314 nan 8.360 nan 0.000 0.452 96 Y N 2.066 122.345 120.300 -0.036 0.000 2.128 96 Y HA -0.216 4.335 4.550 0.001 0.000 0.284 96 Y C 1.604 177.473 175.900 -0.051 0.000 1.154 96 Y CA 1.591 59.667 58.100 -0.040 0.000 1.149 96 Y CB -0.276 38.167 38.460 -0.029 0.000 0.976 96 Y HN -0.014 nan 8.280 nan 0.000 0.505 97 N N 0.334 118.908 118.700 -0.210 0.000 2.188 97 N HA -0.155 4.586 4.740 0.001 0.000 0.184 97 N C 1.870 177.225 175.510 -0.258 0.000 1.018 97 N CA 1.404 54.272 53.050 -0.304 0.000 0.858 97 N CB -0.178 38.248 38.487 -0.101 0.000 0.989 97 N HN 0.349 nan 8.380 nan 0.000 0.426 98 I N 0.829 121.296 120.570 -0.172 0.000 2.163 98 I HA -0.204 3.967 4.170 0.001 0.000 0.243 98 I C 2.516 178.498 176.117 -0.225 0.000 1.085 98 I CA 1.014 62.213 61.300 -0.168 0.000 1.347 98 I CB -1.221 36.706 38.000 -0.121 0.000 1.044 98 I HN 0.085 nan 8.210 nan 0.000 0.408 99 S N 0.719 116.278 115.700 -0.236 0.000 2.368 99 S HA -0.170 4.301 4.470 0.001 0.000 0.225 99 S C 2.008 176.391 174.600 -0.361 0.000 1.030 99 S CA 1.178 59.223 58.200 -0.257 0.000 0.999 99 S CB -0.326 62.762 63.200 -0.186 0.000 0.844 99 S HN 0.328 nan 8.310 nan 0.000 0.459 100 L N 1.842 122.775 121.223 -0.483 0.000 2.056 100 L HA 0.178 4.519 4.340 0.001 0.000 0.207 100 L C 2.320 178.947 176.870 -0.405 0.000 1.078 100 L CA 2.261 56.805 54.840 -0.493 0.000 0.749 100 L CB -1.486 40.188 42.059 -0.641 0.000 0.901 100 L HN 0.369 nan 8.230 nan 0.000 0.433 101 G N -1.061 107.535 108.800 -0.340 0.000 2.432 101 G HA2 -0.275 3.685 3.960 0.001 0.000 0.219 101 G HA3 -0.275 3.685 3.960 0.001 0.000 0.219 101 G C 1.502 176.218 174.900 -0.308 0.000 1.135 101 G CA 0.692 45.615 45.100 -0.294 0.000 0.767 101 G HN 0.478 nan 8.290 nan 0.000 0.550 102 E N 0.667 120.685 120.200 -0.304 0.000 2.107 102 E HA -0.108 4.242 4.350 0.001 0.000 0.191 102 E C 2.579 178.998 176.600 -0.301 0.000 0.982 102 E CA 0.494 56.729 56.400 -0.275 0.000 0.809 102 E CB -0.103 29.452 29.700 -0.242 0.000 0.756 102 E HN 0.110 nan 8.360 nan 0.000 0.459 103 R N 0.630 120.882 120.500 -0.414 0.000 2.115 103 R HA 0.007 4.348 4.340 0.001 0.000 0.230 103 R C 2.451 178.516 176.300 -0.392 0.000 1.111 103 R CA 0.878 56.647 56.100 -0.551 0.000 0.976 103 R CB -0.715 28.886 30.300 -1.164 0.000 0.870 103 R HN 0.209 nan 8.270 nan 0.000 0.445 104 R N 0.006 120.250 120.500 -0.428 0.000 2.066 104 R HA 0.031 4.372 4.340 0.001 0.000 0.232 104 R C 2.215 178.402 176.300 -0.190 0.000 1.131 104 R CA 1.416 57.205 56.100 -0.518 0.000 0.955 104 R CB -0.360 29.404 30.300 -0.893 0.000 0.851 104 R HN 0.193 nan 8.270 nan 0.000 0.432 105 A N 1.218 123.931 122.820 -0.179 0.000 1.933 105 A HA -0.201 4.120 4.320 0.001 0.000 0.218 105 A C 1.937 179.484 177.584 -0.062 0.000 1.175 105 A CA 1.468 53.446 52.037 -0.099 0.000 0.628 105 A CB -0.763 18.152 19.000 -0.141 0.000 0.814 105 A HN 0.401 nan 8.150 nan 0.000 0.444 106 N N 0.292 118.935 118.700 -0.095 0.000 2.120 106 N HA -0.162 4.579 4.740 0.001 0.000 0.188 106 N C 1.972 177.493 175.510 0.019 0.000 1.024 106 N CA 1.374 54.390 53.050 -0.056 0.000 0.852 106 N CB -0.207 38.221 38.487 -0.099 0.000 1.003 106 N HN 0.378 nan 8.380 nan 0.000 0.424 107 A N 0.928 123.781 122.820 0.055 0.000 1.883 107 A HA -0.111 4.210 4.320 0.001 0.000 0.217 107 A C 2.476 180.171 177.584 0.186 0.000 1.186 107 A CA 1.570 53.707 52.037 0.166 0.000 0.624 107 A CB -0.866 18.293 19.000 0.265 0.000 0.822 107 A HN 0.213 nan 8.150 nan 0.000 0.444 108 V N 0.402 120.407 119.914 0.153 0.000 2.295 108 V HA -0.277 3.844 4.120 0.001 0.000 0.246 108 V C 2.547 178.723 176.094 0.137 0.000 1.049 108 V CA 2.353 64.734 62.300 0.134 0.000 1.024 108 V CB -0.721 31.139 31.823 0.061 0.000 0.648 108 V HN 0.724 nan 8.190 nan 0.000 0.447 109 K N -0.423 120.023 120.400 0.077 0.000 2.044 109 K HA -0.242 4.079 4.320 0.001 0.000 0.210 109 K C 2.200 178.850 176.600 0.083 0.000 1.049 109 K CA 1.867 58.190 56.287 0.060 0.000 0.927 109 K CB -0.158 32.352 32.500 0.017 0.000 0.713 109 K HN 0.246 nan 8.250 nan 0.000 0.443 110 M N -0.256 119.400 119.600 0.094 0.000 2.175 110 M HA -0.137 4.344 4.480 0.001 0.000 0.264 110 M C 2.093 178.450 176.300 0.095 0.000 1.063 110 M CA 1.331 56.680 55.300 0.082 0.000 1.119 110 M CB -1.082 31.567 32.600 0.082 0.000 1.377 110 M HN 0.223 nan 8.290 nan 0.000 0.415 111 Y N 1.371 121.707 120.300 0.060 0.000 2.128 111 Y HA -0.218 4.332 4.550 0.001 0.000 0.284 111 Y C 2.178 178.117 175.900 0.064 0.000 1.154 111 Y CA 1.794 59.934 58.100 0.067 0.000 1.149 111 Y CB -0.340 38.167 38.460 0.079 0.000 0.976 111 Y HN 0.082 nan 8.280 nan 0.000 0.505 112 L N -0.161 121.205 121.223 0.237 0.000 2.046 112 L HA -0.276 4.064 4.340 0.001 0.000 0.208 112 L C 2.508 179.401 176.870 0.039 0.000 1.077 112 L CA 1.655 56.592 54.840 0.161 0.000 0.747 112 L CB -0.666 41.498 42.059 0.175 0.000 0.896 112 L HN 0.308 nan 8.230 nan 0.000 0.432 113 Q N -0.307 119.509 119.800 0.027 0.000 2.170 113 Q HA -0.133 4.207 4.340 0.001 0.000 0.203 113 Q C 2.201 178.177 176.000 -0.040 0.000 0.976 113 Q CA 1.248 57.052 55.803 0.002 0.000 0.858 113 Q CB -0.290 28.454 28.738 0.010 0.000 0.907 113 Q HN 0.609 nan 8.270 nan 0.000 0.433 114 G N 0.363 109.106 108.800 -0.095 0.000 2.559 114 G HA2 -0.154 3.806 3.960 0.001 0.000 0.216 114 G HA3 -0.154 3.806 3.960 0.001 0.000 0.216 114 G C 1.212 176.010 174.900 -0.170 0.000 1.126 114 G CA 0.342 45.354 45.100 -0.147 0.000 0.778 114 G HN 0.015 nan 8.290 nan 0.000 0.543 115 K N 0.090 120.401 120.400 -0.150 0.000 2.440 115 K HA 0.245 4.566 4.320 0.001 0.000 0.206 115 K C 1.402 177.986 176.600 -0.027 0.000 1.025 115 K CA 0.258 56.487 56.287 -0.095 0.000 1.135 115 K CB 0.585 33.041 32.500 -0.073 0.000 0.856 115 K HN 0.274 nan 8.250 nan 0.000 0.502 116 G N 0.823 109.608 108.800 -0.024 0.000 2.179 116 G HA2 -0.255 3.706 3.960 0.001 0.000 0.260 116 G HA3 -0.255 3.706 3.960 0.001 0.000 0.260 116 G C 0.274 175.181 174.900 0.011 0.000 0.977 116 G CA 0.221 45.318 45.100 -0.005 0.000 0.641 116 G HN 0.147 nan 8.290 nan 0.000 0.533 117 V N 1.520 121.450 119.914 0.027 0.000 2.572 117 V HA 0.466 4.587 4.120 0.001 0.000 0.291 117 V C 1.395 177.508 176.094 0.032 0.000 1.039 117 V CA 0.607 62.933 62.300 0.044 0.000 1.055 117 V CB 1.510 33.379 31.823 0.078 0.000 0.969 117 V HN 0.706 nan 8.190 nan 0.000 0.482 118 S N 4.205 119.922 115.700 0.029 0.000 2.562 118 S HA 0.269 4.740 4.470 0.001 0.000 0.281 118 S C 1.409 176.023 174.600 0.023 0.000 1.333 118 S CA -0.055 58.157 58.200 0.021 0.000 1.052 118 S CB 1.172 64.383 63.200 0.019 0.000 0.884 118 S HN 1.023 nan 8.310 nan 0.000 0.506 119 A N 3.813 126.642 122.820 0.014 0.000 2.070 119 A HA -0.068 4.253 4.320 0.001 0.000 0.220 119 A C 1.715 179.304 177.584 0.009 0.000 1.159 119 A CA 1.619 53.662 52.037 0.010 0.000 0.656 119 A CB -0.538 18.463 19.000 0.003 0.000 0.800 119 A HN 0.908 nan 8.150 nan 0.000 0.453 120 D N -0.392 120.014 120.400 0.011 0.000 2.269 120 D HA -0.092 4.549 4.640 0.001 0.000 0.208 120 D C 1.683 177.994 176.300 0.018 0.000 0.963 120 D CA 0.928 54.934 54.000 0.009 0.000 0.864 120 D CB -0.174 40.631 40.800 0.008 0.000 0.936 120 D HN 0.648 nan 8.370 nan 0.000 0.505 121 Q N -0.211 119.608 119.800 0.031 0.000 2.403 121 Q HA 0.188 4.529 4.340 0.001 0.000 0.203 121 Q C 0.200 176.225 176.000 0.043 0.000 0.932 121 Q CA 0.296 56.130 55.803 0.051 0.000 0.945 121 Q CB 0.991 29.777 28.738 0.080 0.000 1.045 121 Q HN 0.255 nan 8.270 nan 0.000 0.511 122 I N 0.768 121.351 120.570 0.021 0.000 2.466 122 I HA 0.241 4.412 4.170 0.001 0.000 0.289 122 I C -0.374 175.733 176.117 -0.016 0.000 1.026 122 I CA -0.736 60.566 61.300 0.003 0.000 1.078 122 I CB 2.083 40.090 38.000 0.011 0.000 1.249 122 I HN -0.107 nan 8.210 nan 0.000 0.429 123 S N 6.730 122.410 115.700 -0.034 0.000 2.599 123 S HA 0.885 5.356 4.470 0.001 0.000 0.294 123 S C -0.636 173.927 174.600 -0.063 0.000 1.094 123 S CA -0.768 57.405 58.200 -0.044 0.000 0.931 123 S CB 2.284 65.460 63.200 -0.040 0.000 1.093 123 S HN 0.613 nan 8.310 nan 0.000 0.488 124 I N -0.882 119.641 120.570 -0.078 0.000 2.785 124 I HA 0.941 5.112 4.170 0.001 0.000 0.302 124 I C -1.238 174.794 176.117 -0.143 0.000 1.069 124 I CA -1.283 59.955 61.300 -0.103 0.000 1.045 124 I CB 1.959 39.895 38.000 -0.106 0.000 1.236 124 I HN 0.606 nan 8.210 nan 0.000 0.429 125 V N 3.115 122.916 119.914 -0.189 0.000 2.888 125 V HA 0.594 4.714 4.120 0.001 0.000 0.309 125 V C -0.961 174.887 176.094 -0.410 0.000 1.114 125 V CA -0.101 62.014 62.300 -0.308 0.000 0.940 125 V CB 2.350 33.963 31.823 -0.350 0.000 1.021 125 V HN 0.950 nan 8.190 nan 0.000 0.426 126 S N 4.668 120.089 115.700 -0.465 0.000 2.449 126 S HA 0.589 5.060 4.470 0.001 0.000 0.310 126 S C -0.462 173.806 174.600 -0.553 0.000 1.096 126 S CA -0.341 57.600 58.200 -0.433 0.000 1.095 126 S CB 0.930 63.948 63.200 -0.303 0.000 1.007 126 S HN 0.717 nan 8.310 nan 0.000 0.474 127 Y N 3.884 124.017 120.300 -0.278 0.000 2.485 127 Y HA 0.295 4.846 4.550 0.001 0.000 0.260 127 Y C 1.851 177.699 175.900 -0.086 0.000 1.173 127 Y CA 0.221 58.227 58.100 -0.156 0.000 1.252 127 Y CB 0.059 38.450 38.460 -0.116 0.000 1.123 127 Y HN 1.050 nan 8.280 nan 0.000 0.524 128 G N 2.058 110.833 108.800 -0.041 0.000 2.627 128 G HA2 -0.428 3.533 3.960 0.001 0.000 0.312 128 G HA3 -0.428 3.533 3.960 0.001 0.000 0.312 128 G C 0.908 175.839 174.900 0.051 0.000 1.299 128 G CA 0.842 45.921 45.100 -0.034 0.000 0.989 128 G HN 0.530 nan 8.290 nan 0.000 0.547 129 K N 0.419 120.848 120.400 0.048 0.000 2.437 129 K HA 0.391 4.712 4.320 0.001 0.000 0.205 129 K C 1.060 177.717 176.600 0.094 0.000 1.026 129 K CA 0.593 56.925 56.287 0.075 0.000 1.153 129 K CB 0.660 33.188 32.500 0.047 0.000 0.863 129 K HN 0.335 nan 8.250 nan 0.000 0.502 130 E N 1.650 121.921 120.200 0.117 0.000 2.358 130 E HA -0.000 4.351 4.350 0.001 0.000 0.195 130 E C 0.078 176.741 176.600 0.104 0.000 1.010 130 E CA 0.688 57.155 56.400 0.112 0.000 0.856 130 E CB 0.243 30.018 29.700 0.124 0.000 0.795 130 E HN 0.272 nan 8.360 nan 0.000 0.504 131 K N 1.536 122.017 120.400 0.134 0.000 2.954 131 K HA 0.204 4.525 4.320 0.001 0.000 0.171 131 K C -2.560 174.026 176.600 -0.024 0.000 1.079 131 K CA -1.457 54.850 56.287 0.033 0.000 0.908 131 K CB 1.637 34.100 32.500 -0.062 0.000 1.142 131 K HN -0.016 nan 8.250 nan 0.000 0.613 132 P HA 0.043 nan 4.420 nan 0.000 0.272 132 P C 0.189 177.427 177.300 -0.103 0.000 1.223 132 P CA 0.010 63.082 63.100 -0.047 0.000 0.784 132 P CB 1.515 33.218 31.700 0.006 0.000 0.923 133 A N 2.202 124.954 122.820 -0.114 0.000 2.081 133 A HA 0.218 4.538 4.320 0.001 0.000 0.214 133 A C 0.690 178.247 177.584 -0.044 0.000 1.158 133 A CA 0.842 52.822 52.037 -0.096 0.000 0.724 133 A CB -0.026 18.925 19.000 -0.081 0.000 0.826 133 A HN 0.410 nan 8.150 nan 0.000 0.463 134 V N 0.934 120.831 119.914 -0.028 0.000 2.612 134 V HA 0.314 4.435 4.120 0.001 0.000 0.301 134 V C -0.384 175.683 176.094 -0.044 0.000 1.059 134 V CA -0.681 61.601 62.300 -0.031 0.000 0.886 134 V CB 1.569 33.377 31.823 -0.025 0.000 1.007 134 V HN 0.349 nan 8.190 nan 0.000 0.426 135 L N 3.675 124.860 121.223 -0.064 0.000 2.464 135 L HA 0.821 5.162 4.340 0.001 0.000 0.264 135 L C 0.930 177.697 176.870 -0.173 0.000 1.199 135 L CA 0.669 55.447 54.840 -0.104 0.000 0.818 135 L CB 0.963 42.974 42.059 -0.081 0.000 1.102 135 L HN 0.998 nan 8.230 nan 0.000 0.473 136 G N 0.012 108.609 108.800 -0.338 0.000 2.348 136 G HA2 -0.017 3.944 3.960 0.001 0.000 0.606 136 G HA3 -0.017 3.944 3.960 0.001 0.000 0.606 136 G C -0.920 173.617 174.900 -0.605 0.000 1.466 136 G CA -0.887 43.969 45.100 -0.406 0.000 0.950 136 G HN 0.664 nan 8.290 nan 0.000 0.657 137 H N 1.090 120.088 119.070 -0.119 0.000 2.505 137 H HA 0.342 4.899 4.556 0.001 0.000 0.260 137 H C -0.118 175.008 175.328 -0.336 0.000 1.232 137 H CA 0.539 56.524 56.048 -0.105 0.000 0.991 137 H CB 0.316 30.105 29.762 0.045 0.000 1.729 137 H HN 0.784 nan 8.280 nan 0.000 0.561 138 D N -1.987 117.992 120.400 -0.701 0.000 2.610 138 D HA 0.090 4.731 4.640 0.001 0.000 0.271 138 D C 0.877 176.688 176.300 -0.815 0.000 1.174 138 D CA -0.725 52.945 54.000 -0.549 0.000 0.949 138 D CB 1.236 41.889 40.800 -0.244 0.000 1.430 138 D HN -0.298 nan 8.370 nan 0.000 0.467 139 E N -0.074 119.948 120.200 -0.297 0.000 2.204 139 E HA -0.124 4.227 4.350 0.001 0.000 0.195 139 E C 1.929 178.483 176.600 -0.077 0.000 0.990 139 E CA 1.169 57.528 56.400 -0.069 0.000 0.821 139 E CB -0.451 29.276 29.700 0.044 0.000 0.750 139 E HN 0.556 nan 8.360 nan 0.000 0.477 140 A N 1.106 123.849 122.820 -0.128 0.000 1.858 140 A HA -0.132 4.189 4.320 0.001 0.000 0.216 140 A C 2.434 179.963 177.584 -0.090 0.000 1.190 140 A CA 2.329 54.312 52.037 -0.090 0.000 0.617 140 A CB -0.813 18.132 19.000 -0.092 0.000 0.827 140 A HN 0.299 nan 8.150 nan 0.000 0.443 141 A N -1.127 121.593 122.820 -0.166 0.000 1.858 141 A HA -0.115 4.206 4.320 0.001 0.000 0.216 141 A C 2.129 179.735 177.584 0.037 0.000 1.190 141 A CA 1.508 53.479 52.037 -0.111 0.000 0.617 141 A CB -1.084 17.798 19.000 -0.196 0.000 0.827 141 A HN 0.675 nan 8.150 nan 0.000 0.443 142 Y N 1.151 121.463 120.300 0.020 0.000 2.114 142 Y HA -0.285 4.266 4.550 0.001 0.000 0.282 142 Y C 3.182 179.127 175.900 0.075 0.000 1.165 142 Y CA 1.243 59.372 58.100 0.049 0.000 1.148 142 Y CB -0.364 38.131 38.460 0.059 0.000 0.972 142 Y HN 0.535 nan 8.280 nan 0.000 0.504 143 S N 0.307 116.140 115.700 0.222 0.000 2.419 143 S HA -0.167 4.304 4.470 0.001 0.000 0.233 143 S C 1.513 176.209 174.600 0.161 0.000 1.016 143 S CA 1.115 59.412 58.200 0.161 0.000 0.974 143 S CB -0.330 62.912 63.200 0.070 0.000 0.786 143 S HN 0.426 nan 8.310 nan 0.000 0.492 144 K N 0.971 121.447 120.400 0.126 0.000 2.366 144 K HA 0.179 4.500 4.320 0.001 0.000 0.198 144 K C 1.138 177.905 176.600 0.278 0.000 1.044 144 K CA 0.624 57.020 56.287 0.182 0.000 0.973 144 K CB -0.089 32.456 32.500 0.077 0.000 0.767 144 K HN 0.356 nan 8.250 nan 0.000 0.475 145 N N 0.760 119.587 118.700 0.213 0.000 2.388 145 N HA -0.006 4.735 4.740 0.001 0.000 0.176 145 N C -0.016 175.603 175.510 0.181 0.000 1.062 145 N CA 0.336 53.476 53.050 0.151 0.000 0.895 145 N CB 0.356 38.921 38.487 0.130 0.000 1.018 145 N HN 0.029 nan 8.380 nan 0.000 0.456 146 R N 2.212 122.860 120.500 0.247 0.000 2.441 146 R HA 0.159 4.500 4.340 0.001 0.000 0.300 146 R C 0.281 176.790 176.300 0.347 0.000 1.284 146 R CA 0.131 56.388 56.100 0.261 0.000 1.069 146 R CB 0.034 30.500 30.300 0.277 0.000 1.087 146 R HN 0.294 nan 8.270 nan 0.000 0.519 147 R N 0.025 120.688 120.500 0.271 0.000 2.733 147 R HA 0.706 5.046 4.340 0.001 0.000 0.272 147 R C -2.008 174.432 176.300 0.232 0.000 1.029 147 R CA -1.031 55.159 56.100 0.150 0.000 0.888 147 R CB 1.380 31.559 30.300 -0.203 0.000 1.251 147 R HN 0.306 nan 8.270 nan 0.000 0.464 148 A N 1.257 124.167 122.820 0.150 0.000 2.374 148 A HA 0.645 4.966 4.320 0.001 0.000 0.305 148 A C -1.199 176.369 177.584 -0.026 0.000 1.053 148 A CA -0.743 51.369 52.037 0.125 0.000 0.726 148 A CB 2.102 21.229 19.000 0.211 0.000 1.229 148 A HN 0.369 nan 8.150 nan 0.000 0.431 149 V N 2.986 122.908 119.914 0.013 0.000 2.495 149 V HA 0.401 4.522 4.120 0.001 0.000 0.298 149 V C -0.674 175.380 176.094 -0.066 0.000 1.031 149 V CA -0.503 61.773 62.300 -0.039 0.000 0.871 149 V CB 1.399 33.236 31.823 0.024 0.000 0.988 149 V HN 0.749 nan 8.190 nan 0.000 0.432 150 L N 5.540 126.685 121.223 -0.129 0.000 2.281 150 L HA 0.493 4.833 4.340 0.001 0.000 0.285 150 L C -0.141 176.651 176.870 -0.130 0.000 1.074 150 L CA 0.306 55.025 54.840 -0.203 0.000 0.817 150 L CB 1.284 43.127 42.059 -0.361 0.000 1.168 150 L HN 0.407 nan 8.230 nan 0.000 0.434 151 V N 4.077 123.877 119.914 -0.189 0.000 2.487 151 V HA 0.464 4.585 4.120 0.001 0.000 0.298 151 V C -0.452 175.531 176.094 -0.185 0.000 1.028 151 V CA -0.755 61.502 62.300 -0.072 0.000 0.860 151 V CB 1.314 33.132 31.823 -0.009 0.000 0.991 151 V HN 0.462 nan 8.190 nan 0.000 0.427 152 Y N 0.000 120.356 120.300 0.093 0.000 2.660 152 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 152 Y CA 0.000 58.177 58.100 0.128 0.000 1.940 152 Y CB 0.000 38.562 38.460 0.171 0.000 1.050 152 Y HN 0.000 nan 8.280 nan 0.000 0.758