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 2aob_1_A DATA FIRST_RESID 56 DATA SEQUENCE KPHPWFFGKI PRAKAEEMLS KQRHDGAFLI RESESAPGDF SLSVKFGNDV DATA SEQUENCE QHFKVLRDGA GKYFLWVVKF NSLNELVDYH RSTSVSRNQQ IFLRDI 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 56 K HA 0.000 nan 4.320 nan 0.000 0.191 56 K C 0.000 176.609 176.600 0.016 0.000 0.988 56 K CA 0.000 56.317 56.287 0.050 0.000 0.838 56 K CB 0.000 32.544 32.500 0.074 0.000 1.064 57 P HA 0.326 nan 4.420 nan 0.000 0.269 57 P C -0.127 177.026 177.300 -0.245 0.000 1.215 57 P CA -0.123 62.854 63.100 -0.206 0.000 0.780 57 P CB 0.305 31.923 31.700 -0.135 0.000 0.898 58 H N 0.363 119.150 119.070 -0.472 0.000 2.511 58 H HA 0.207 4.763 4.556 0.000 0.000 0.228 58 H C -2.403 172.340 175.328 -0.976 0.000 1.424 58 H CA -1.720 53.636 56.048 -1.153 0.000 1.321 58 H CB 0.448 29.503 29.762 -1.178 0.000 1.720 58 H HN 0.223 nan 8.280 nan 0.000 0.512 59 P HA -0.105 nan 4.420 nan 0.000 0.229 59 P C 1.392 178.596 177.300 -0.161 0.000 1.160 59 P CA 0.600 63.509 63.100 -0.318 0.000 0.777 59 P CB -0.301 31.313 31.700 -0.144 0.000 0.814 60 W N -1.729 119.646 121.300 0.124 0.000 3.077 60 W HA 0.199 4.859 4.660 0.001 0.000 0.245 60 W C -0.191 176.520 176.519 0.320 0.000 1.316 60 W CA -0.625 56.763 57.345 0.073 0.000 1.537 60 W CB -1.153 28.259 29.460 -0.081 0.000 1.131 60 W HN -0.155 nan 8.180 nan 0.000 0.695 61 F N 1.332 121.303 119.950 0.034 0.000 2.415 61 F HA 0.379 4.906 4.527 0.000 0.000 0.348 61 F C -0.425 175.450 175.800 0.125 0.000 1.119 61 F CA -1.678 56.427 58.000 0.175 0.000 1.069 61 F CB 0.645 39.524 39.000 -0.202 0.000 1.124 61 F HN -0.231 nan 8.300 nan 0.000 0.472 62 F N 4.583 124.156 119.950 -0.629 0.000 2.764 62 F HA 0.330 4.857 4.527 0.000 0.000 0.310 62 F C 1.275 176.705 175.800 -0.617 0.000 1.124 62 F CA 0.185 57.908 58.000 -0.461 0.000 1.252 62 F CB 0.275 39.154 39.000 -0.202 0.000 1.010 62 F HN 0.858 nan 8.300 nan 0.000 0.518 63 G N 1.517 109.577 108.800 -1.233 0.000 2.629 63 G HA2 -0.397 3.563 3.960 0.000 0.000 0.313 63 G HA3 -0.397 3.563 3.960 0.000 0.000 0.313 63 G C 0.880 175.666 174.900 -0.190 0.000 1.217 63 G CA 0.461 45.194 45.100 -0.612 0.000 0.994 63 G HN 0.354 nan 8.290 nan 0.000 0.549 64 K N 0.311 120.677 120.400 -0.056 0.000 2.446 64 K HA 0.396 4.716 4.320 0.000 0.000 0.203 64 K C 1.153 177.754 176.600 0.002 0.000 1.027 64 K CA -0.304 55.982 56.287 -0.002 0.000 1.166 64 K CB 0.174 32.683 32.500 0.016 0.000 0.869 64 K HN 0.465 nan 8.250 nan 0.000 0.504 65 I N 3.187 123.761 120.570 0.006 0.000 3.015 65 I HA -0.083 4.087 4.170 0.000 0.000 0.309 65 I C -2.232 173.893 176.117 0.013 0.000 1.229 65 I CA -1.310 60.007 61.300 0.029 0.000 1.430 65 I CB 0.620 38.659 38.000 0.066 0.000 1.347 65 I HN -0.012 nan 8.210 nan 0.000 0.544 66 P HA 0.063 nan 4.420 nan 0.000 0.272 66 P C 0.129 177.421 177.300 -0.014 0.000 1.230 66 P CA -0.313 62.783 63.100 -0.006 0.000 0.788 66 P CB 0.525 32.221 31.700 -0.005 0.000 0.949 67 R N 2.232 122.706 120.500 -0.045 0.000 2.094 67 R HA -0.248 4.092 4.340 0.000 0.000 0.239 67 R C 1.858 178.141 176.300 -0.027 0.000 1.137 67 R CA 2.310 58.354 56.100 -0.093 0.000 0.943 67 R CB -1.076 29.102 30.300 -0.202 0.000 0.850 67 R HN 0.534 nan 8.270 nan 0.000 0.433 68 A N 1.378 124.187 122.820 -0.019 0.000 1.892 68 A HA -0.199 4.121 4.320 0.000 0.000 0.218 68 A C 2.005 179.600 177.584 0.017 0.000 1.188 68 A CA 1.828 53.870 52.037 0.008 0.000 0.631 68 A CB -0.407 18.593 19.000 0.000 0.000 0.822 68 A HN 0.286 nan 8.150 nan 0.000 0.447 69 K N -0.354 120.052 120.400 0.009 0.000 2.103 69 K HA 0.053 4.373 4.320 0.000 0.000 0.204 69 K C 2.280 178.879 176.600 -0.001 0.000 1.052 69 K CA 1.156 57.447 56.287 0.008 0.000 0.945 69 K CB -0.755 31.751 32.500 0.011 0.000 0.722 69 K HN 0.459 nan 8.250 nan 0.000 0.443 70 A N 1.856 124.676 122.820 0.001 0.000 1.877 70 A HA -0.202 4.118 4.320 0.000 0.000 0.216 70 A C 2.073 179.668 177.584 0.018 0.000 1.186 70 A CA 1.650 53.675 52.037 -0.019 0.000 0.620 70 A CB -0.455 18.564 19.000 0.033 0.000 0.822 70 A HN 0.378 nan 8.150 nan 0.000 0.443 71 E N -0.806 119.440 120.200 0.078 0.000 2.110 71 E HA -0.137 4.213 4.350 0.000 0.000 0.193 71 E C 2.315 178.931 176.600 0.026 0.000 0.988 71 E CA 1.368 57.812 56.400 0.074 0.000 0.804 71 E CB -0.184 29.581 29.700 0.108 0.000 0.745 71 E HN 0.805 nan 8.360 nan 0.000 0.458 72 E N 0.990 121.199 120.200 0.015 0.000 2.107 72 E HA -0.124 4.226 4.350 0.000 0.000 0.191 72 E C 1.634 178.229 176.600 -0.008 0.000 0.982 72 E CA 1.215 57.618 56.400 0.005 0.000 0.809 72 E CB -0.561 29.143 29.700 0.007 0.000 0.756 72 E HN 0.274 nan 8.360 nan 0.000 0.459 73 M N -0.328 119.258 119.600 -0.024 0.000 2.077 73 M HA -0.000 4.480 4.480 0.000 0.000 0.261 73 M C 2.399 178.670 176.300 -0.050 0.000 1.070 73 M CA 1.525 56.798 55.300 -0.045 0.000 1.125 73 M CB -0.122 32.419 32.600 -0.099 0.000 1.339 73 M HN 0.335 nan 8.290 nan 0.000 0.409 74 L N -0.335 120.855 121.223 -0.054 0.000 2.131 74 L HA -0.184 4.156 4.340 0.000 0.000 0.210 74 L C 2.445 179.309 176.870 -0.010 0.000 1.092 74 L CA 1.031 55.852 54.840 -0.032 0.000 0.759 74 L CB -0.693 41.354 42.059 -0.019 0.000 0.903 74 L HN 0.359 nan 8.230 nan 0.000 0.435 75 S N 0.016 115.712 115.700 -0.008 0.000 2.387 75 S HA -0.245 4.225 4.470 0.000 0.000 0.230 75 S C 2.264 176.855 174.600 -0.014 0.000 1.035 75 S CA 1.950 60.146 58.200 -0.007 0.000 1.014 75 S CB -0.341 62.857 63.200 -0.004 0.000 0.836 75 S HN 0.573 nan 8.310 nan 0.000 0.466 76 K N 1.157 121.547 120.400 -0.016 0.000 2.487 76 K HA 0.182 4.502 4.320 0.000 0.000 0.192 76 K C 0.715 177.299 176.600 -0.026 0.000 1.027 76 K CA 0.385 56.660 56.287 -0.019 0.000 1.054 76 K CB -0.239 32.252 32.500 -0.014 0.000 0.824 76 K HN 0.280 nan 8.250 nan 0.000 0.510 77 Q N -0.426 119.360 119.800 -0.023 0.000 2.373 77 Q HA 0.236 4.576 4.340 0.000 0.000 0.255 77 Q C 1.647 177.609 176.000 -0.063 0.000 0.980 77 Q CA 0.536 56.323 55.803 -0.026 0.000 0.882 77 Q CB 1.249 29.991 28.738 0.006 0.000 1.249 77 Q HN 0.470 nan 8.270 nan 0.000 0.438 78 R N 2.310 122.727 120.500 -0.139 0.000 2.193 78 R HA -0.024 4.316 4.340 0.000 0.000 0.213 78 R C 0.480 176.569 176.300 -0.352 0.000 1.055 78 R CA 1.298 57.224 56.100 -0.291 0.000 0.995 78 R CB -0.277 29.756 30.300 -0.445 0.000 0.893 78 R HN 0.572 nan 8.270 nan 0.000 0.459 79 H N 0.501 119.591 119.070 0.033 0.000 2.538 79 H HA 0.342 4.898 4.556 0.000 0.000 0.353 79 H C -1.195 174.169 175.328 0.060 0.000 1.109 79 H CA -1.670 54.404 56.048 0.043 0.000 1.192 79 H CB 1.417 31.214 29.762 0.059 0.000 1.555 79 H HN 0.245 nan 8.280 nan 0.000 0.518 80 D N 0.588 121.101 120.400 0.188 0.000 2.472 80 D HA 0.213 4.853 4.640 0.000 0.000 0.237 80 D C 1.456 177.888 176.300 0.220 0.000 1.141 80 D CA 1.821 55.928 54.000 0.177 0.000 0.875 80 D CB 0.647 41.532 40.800 0.141 0.000 1.192 80 D HN 0.903 nan 8.370 nan 0.000 0.450 81 G N 0.973 109.919 108.800 0.242 0.000 2.195 81 G HA2 -0.203 3.757 3.960 0.000 0.000 0.246 81 G HA3 -0.203 3.757 3.960 0.000 0.000 0.246 81 G C 0.529 175.594 174.900 0.275 0.000 0.984 81 G CA 0.235 45.458 45.100 0.204 0.000 0.633 81 G HN 0.875 nan 8.290 nan 0.000 0.525 82 A N 0.120 123.095 122.820 0.258 0.000 2.540 82 A HA 0.661 4.981 4.320 0.000 0.000 0.239 82 A C 0.033 177.790 177.584 0.287 0.000 1.061 82 A CA 1.147 53.336 52.037 0.254 0.000 0.758 82 A CB -0.153 18.935 19.000 0.148 0.000 0.991 82 A HN 1.910 nan 8.150 nan 0.000 0.502 83 F N 0.582 120.567 119.950 0.059 0.000 2.711 83 F HA 0.756 5.283 4.527 0.001 0.000 0.313 83 F C -1.384 174.449 175.800 0.054 0.000 1.141 83 F CA -1.436 56.591 58.000 0.045 0.000 0.941 83 F CB 1.115 40.138 39.000 0.039 0.000 1.349 83 F HN 0.672 nan 8.300 nan 0.000 0.464 84 L N 0.431 121.576 121.223 -0.129 0.000 2.568 84 L HA 0.807 5.147 4.340 0.000 0.000 0.257 84 L C -1.697 175.327 176.870 0.257 0.000 1.024 84 L CA -1.124 53.636 54.840 -0.133 0.000 0.854 84 L CB 1.903 43.707 42.059 -0.425 0.000 1.460 84 L HN 0.773 nan 8.230 nan 0.000 0.409 85 I N 0.911 121.739 120.570 0.431 0.000 2.603 85 I HA 0.786 4.956 4.170 0.000 0.000 0.300 85 I C -0.427 175.925 176.117 0.392 0.000 1.017 85 I CA -0.643 60.951 61.300 0.489 0.000 1.098 85 I CB 1.983 40.343 38.000 0.600 0.000 1.279 85 I HN 0.877 nan 8.210 nan 0.000 0.437 86 R N 2.847 123.571 120.500 0.374 0.000 2.764 86 R HA 0.524 4.864 4.340 0.000 0.000 0.270 86 R C -1.300 175.239 176.300 0.398 0.000 1.014 86 R CA -1.008 55.209 56.100 0.195 0.000 0.904 86 R CB 1.293 31.650 30.300 0.094 0.000 1.236 86 R HN 0.410 nan 8.270 nan 0.000 0.466 87 E N 1.101 121.470 120.200 0.281 0.000 2.415 87 E HA 0.001 4.351 4.350 0.000 0.000 0.262 87 E C -0.315 176.345 176.600 0.100 0.000 1.038 87 E CA 0.098 56.606 56.400 0.180 0.000 0.921 87 E CB 0.930 30.687 29.700 0.095 0.000 0.950 87 E HN 0.463 nan 8.360 nan 0.000 0.438 88 S N 1.738 117.460 115.700 0.036 0.000 2.549 88 S HA -0.099 4.371 4.470 0.000 0.000 0.286 88 S C 1.259 175.859 174.600 -0.000 0.000 1.314 88 S CA -0.162 58.053 58.200 0.025 0.000 1.062 88 S CB 0.830 64.031 63.200 0.001 0.000 0.865 88 S HN 0.690 nan 8.310 nan 0.000 0.498 89 E N 3.017 123.211 120.200 -0.009 0.000 2.160 89 E HA -0.160 4.190 4.350 0.000 0.000 0.195 89 E C 1.182 177.771 176.600 -0.020 0.000 0.991 89 E CA 1.813 58.200 56.400 -0.021 0.000 0.810 89 E CB -0.199 29.477 29.700 -0.041 0.000 0.742 89 E HN 0.746 nan 8.360 nan 0.000 0.466 90 S N -0.926 114.763 115.700 -0.019 0.000 2.593 90 S HA 0.450 4.920 4.470 0.000 0.000 0.235 90 S C 0.630 175.217 174.600 -0.021 0.000 1.059 90 S CA -0.062 58.126 58.200 -0.019 0.000 0.953 90 S CB 0.854 64.044 63.200 -0.017 0.000 0.897 90 S HN 0.359 nan 8.310 nan 0.000 0.507 91 A N 2.924 125.728 122.820 -0.026 0.000 2.328 91 A HA 0.729 5.049 4.320 0.000 0.000 0.318 91 A C -3.028 174.522 177.584 -0.057 0.000 1.347 91 A CA -1.837 50.179 52.037 -0.034 0.000 0.842 91 A CB 0.187 19.170 19.000 -0.029 0.000 1.148 91 A HN 0.153 nan 8.150 nan 0.000 0.499 92 P HA 0.143 nan 4.420 nan 0.000 0.255 92 P C 1.180 178.427 177.300 -0.089 0.000 1.173 92 P CA 2.348 65.413 63.100 -0.059 0.000 0.780 92 P CB 0.413 32.091 31.700 -0.036 0.000 0.758 93 G N 2.079 110.792 108.800 -0.143 0.000 2.176 93 G HA2 -0.190 3.770 3.960 0.000 0.000 0.253 93 G HA3 -0.190 3.770 3.960 0.000 0.000 0.253 93 G C 0.006 174.698 174.900 -0.346 0.000 0.979 93 G CA -0.277 44.699 45.100 -0.206 0.000 0.641 93 G HN 0.472 nan 8.290 nan 0.000 0.530 94 D N -0.450 119.763 120.400 -0.310 0.000 2.268 94 D HA 0.737 5.378 4.640 0.000 0.000 0.249 94 D C -0.049 176.021 176.300 -0.384 0.000 1.008 94 D CA -0.188 53.659 54.000 -0.255 0.000 0.939 94 D CB 0.901 41.656 40.800 -0.075 0.000 1.170 94 D HN 0.014 nan 8.370 nan 0.000 0.468 95 F N -0.117 119.926 119.950 0.155 0.000 2.538 95 F HA 0.488 5.015 4.527 0.000 0.000 0.325 95 F C 0.483 176.386 175.800 0.172 0.000 1.066 95 F CA -0.608 57.513 58.000 0.202 0.000 0.946 95 F CB 1.732 40.879 39.000 0.245 0.000 1.199 95 F HN -0.024 nan 8.300 nan 0.000 0.473 96 S N 2.190 118.119 115.700 0.381 0.000 2.513 96 S HA 0.657 5.127 4.470 0.000 0.000 0.299 96 S C -1.419 173.384 174.600 0.339 0.000 1.087 96 S CA -0.604 57.775 58.200 0.299 0.000 1.012 96 S CB 1.939 65.263 63.200 0.206 0.000 1.044 96 S HN 0.532 nan 8.310 nan 0.000 0.485 97 L N 2.546 123.975 121.223 0.345 0.000 2.296 97 L HA 0.715 5.055 4.340 0.000 0.000 0.286 97 L C -0.664 176.442 176.870 0.393 0.000 1.023 97 L CA 0.248 55.292 54.840 0.340 0.000 0.812 97 L CB 1.430 43.627 42.059 0.231 0.000 1.223 97 L HN 0.559 nan 8.230 nan 0.000 0.421 98 S N 4.080 119.982 115.700 0.336 0.000 2.473 98 S HA 0.740 5.210 4.470 0.000 0.000 0.307 98 S C -1.059 173.665 174.600 0.207 0.000 1.094 98 S CA -0.581 57.767 58.200 0.247 0.000 1.070 98 S CB 1.801 65.150 63.200 0.247 0.000 1.019 98 S HN 0.599 nan 8.310 nan 0.000 0.480 99 V N 3.892 123.899 119.914 0.154 0.000 2.638 99 V HA 0.470 4.590 4.120 0.000 0.000 0.306 99 V C -0.557 175.625 176.094 0.148 0.000 1.052 99 V CA -0.953 61.467 62.300 0.200 0.000 0.885 99 V CB 1.776 33.737 31.823 0.229 0.000 0.999 99 V HN 0.872 nan 8.190 nan 0.000 0.424 100 K N 5.433 125.926 120.400 0.155 0.000 2.412 100 K HA 0.250 4.570 4.320 0.000 0.000 0.284 100 K C -1.549 175.196 176.600 0.242 0.000 1.046 100 K CA -0.020 56.349 56.287 0.137 0.000 0.999 100 K CB 0.306 32.867 32.500 0.102 0.000 0.941 100 K HN 0.557 nan 8.250 nan 0.000 0.474 101 F N 5.147 125.115 119.950 0.030 0.000 2.671 101 F HA 0.327 4.854 4.527 0.000 0.000 0.332 101 F C 0.389 176.201 175.800 0.019 0.000 1.189 101 F CA 0.515 58.536 58.000 0.035 0.000 0.988 101 F CB 1.004 40.031 39.000 0.045 0.000 1.258 101 F HN 0.878 nan 8.300 nan 0.000 0.471 102 G N 3.950 112.413 108.800 -0.563 0.000 2.651 102 G HA2 -0.409 3.551 3.960 0.000 0.000 0.315 102 G HA3 -0.409 3.551 3.960 0.000 0.000 0.315 102 G C 0.688 175.495 174.900 -0.155 0.000 1.258 102 G CA 0.643 45.513 45.100 -0.384 0.000 1.002 102 G HN 1.522 nan 8.290 nan 0.000 0.551 103 N N 1.321 119.956 118.700 -0.109 0.000 2.268 103 N HA 0.471 5.211 4.740 0.000 0.000 0.204 103 N C 0.592 176.090 175.510 -0.021 0.000 1.124 103 N CA 1.662 54.679 53.050 -0.054 0.000 0.838 103 N CB -0.220 38.239 38.487 -0.047 0.000 0.994 103 N HN 1.158 nan 8.380 nan 0.000 0.489 104 D N -2.098 118.301 120.400 -0.003 0.000 2.837 104 D HA 0.544 5.184 4.640 0.000 0.000 0.294 104 D C -1.330 174.986 176.300 0.028 0.000 1.158 104 D CA -0.777 53.233 54.000 0.016 0.000 1.073 104 D CB 0.899 41.710 40.800 0.019 0.000 1.419 104 D HN -0.069 nan 8.370 nan 0.000 0.584 105 V N 0.351 120.257 119.914 -0.012 0.000 2.483 105 V HA 0.366 4.487 4.120 0.000 0.000 0.297 105 V C -0.406 175.540 176.094 -0.246 0.000 1.027 105 V CA -0.756 61.489 62.300 -0.092 0.000 0.855 105 V CB 1.223 32.979 31.823 -0.110 0.000 0.995 105 V HN 0.425 nan 8.190 nan 0.000 0.424 106 Q N 3.743 123.418 119.800 -0.208 0.000 2.230 106 Q HA 0.513 4.854 4.340 0.000 0.000 0.248 106 Q C -1.028 174.691 176.000 -0.468 0.000 0.915 106 Q CA -0.627 55.002 55.803 -0.290 0.000 0.900 106 Q CB 1.621 30.277 28.738 -0.137 0.000 1.229 106 Q HN 0.684 nan 8.270 nan 0.000 0.439 107 H N 1.961 120.953 119.070 -0.130 0.000 2.505 107 H HA 0.379 4.935 4.556 0.000 0.000 0.338 107 H C -1.030 174.175 175.328 -0.205 0.000 1.057 107 H CA -0.332 55.693 56.048 -0.038 0.000 1.202 107 H CB 0.678 30.438 29.762 -0.003 0.000 1.466 107 H HN 0.463 nan 8.280 nan 0.000 0.499 108 F N 1.437 121.482 119.950 0.159 0.000 2.495 108 F HA 0.312 4.839 4.527 -0.000 0.000 0.327 108 F C 0.737 176.609 175.800 0.120 0.000 1.103 108 F CA -1.003 57.064 58.000 0.112 0.000 0.949 108 F CB 1.808 40.860 39.000 0.087 0.000 1.142 108 F HN 0.153 nan 8.300 nan 0.000 0.457 109 K N 1.972 122.519 120.400 0.244 0.000 2.298 109 K HA 0.338 4.658 4.320 0.000 0.000 0.280 109 K C -0.749 175.952 176.600 0.168 0.000 1.032 109 K CA -0.478 55.914 56.287 0.175 0.000 0.958 109 K CB 1.356 33.913 32.500 0.096 0.000 0.978 109 K HN 0.327 nan 8.250 nan 0.000 0.472 110 V N 5.886 125.904 119.914 0.173 0.000 2.405 110 V HA 0.092 4.212 4.120 0.000 0.000 0.264 110 V C 0.360 176.451 176.094 -0.006 0.000 1.048 110 V CA -0.346 62.033 62.300 0.131 0.000 0.966 110 V CB -0.101 31.882 31.823 0.266 0.000 1.015 110 V HN 0.541 nan 8.190 nan 0.000 0.477 111 L N 6.453 127.516 121.223 -0.267 0.000 2.418 111 L HA 0.613 4.953 4.340 0.000 0.000 0.265 111 L C 0.367 176.775 176.870 -0.769 0.000 1.143 111 L CA -0.522 53.983 54.840 -0.558 0.000 0.809 111 L CB 0.506 42.058 42.059 -0.845 0.000 1.124 111 L HN 0.487 nan 8.230 nan 0.000 0.456 112 R N 0.938 121.144 120.500 -0.489 0.000 2.807 112 R HA 0.428 4.768 4.340 0.000 0.000 0.276 112 R C -1.128 175.187 176.300 0.025 0.000 0.979 112 R CA -0.887 55.044 56.100 -0.281 0.000 0.928 112 R CB 1.961 32.133 30.300 -0.213 0.000 1.191 112 R HN 0.700 nan 8.270 nan 0.000 0.471 113 D N -0.777 119.762 120.400 0.232 0.000 2.569 113 D HA 0.238 4.878 4.640 0.000 0.000 0.266 113 D C 1.142 177.482 176.300 0.066 0.000 1.164 113 D CA -0.578 53.555 54.000 0.222 0.000 1.071 113 D CB 0.043 40.986 40.800 0.239 0.000 1.183 113 D HN 0.427 nan 8.370 nan 0.000 0.613 114 G N -1.073 107.754 108.800 0.045 0.000 2.470 114 G HA2 -0.034 3.926 3.960 0.000 0.000 0.220 114 G HA3 -0.034 3.926 3.960 0.000 0.000 0.220 114 G C 1.212 176.114 174.900 0.003 0.000 1.121 114 G CA 0.853 45.962 45.100 0.015 0.000 0.766 114 G HN 0.640 nan 8.290 nan 0.000 0.553 115 A N -0.515 122.308 122.820 0.005 0.000 2.251 115 A HA 0.486 4.806 4.320 0.000 0.000 0.209 115 A C 1.954 179.530 177.584 -0.014 0.000 1.187 115 A CA 1.214 53.250 52.037 -0.002 0.000 0.823 115 A CB -0.301 18.698 19.000 -0.001 0.000 0.846 115 A HN 1.523 nan 8.150 nan 0.000 0.486 116 G N -0.496 108.281 108.800 -0.037 0.000 2.132 116 G HA2 -0.214 3.746 3.960 0.000 0.000 0.234 116 G HA3 -0.214 3.746 3.960 0.000 0.000 0.234 116 G C 0.154 174.932 174.900 -0.203 0.000 0.989 116 G CA 0.309 45.340 45.100 -0.115 0.000 0.676 116 G HN 0.419 nan 8.290 nan 0.000 0.522 117 K N -0.513 119.846 120.400 -0.068 0.000 2.138 117 K HA 0.528 4.848 4.320 0.000 0.000 0.251 117 K C -0.242 176.331 176.600 -0.045 0.000 1.015 117 K CA -0.216 56.078 56.287 0.011 0.000 0.917 117 K CB 0.642 33.212 32.500 0.118 0.000 1.021 117 K HN 0.245 nan 8.250 nan 0.000 0.485 118 Y N 0.520 120.923 120.300 0.172 0.000 2.409 118 Y HA 0.449 4.999 4.550 -0.000 0.000 0.339 118 Y C -0.017 176.001 175.900 0.196 0.000 1.033 118 Y CA -0.752 57.394 58.100 0.077 0.000 1.094 118 Y CB 1.186 39.652 38.460 0.010 0.000 1.210 118 Y HN 0.512 nan 8.280 nan 0.000 0.456 119 F N -1.068 118.951 119.950 0.114 0.000 2.741 119 F HA 0.498 5.025 4.527 0.001 0.000 0.311 119 F C -1.228 174.605 175.800 0.055 0.000 1.149 119 F CA -1.260 56.754 58.000 0.024 0.000 0.930 119 F CB 0.895 39.869 39.000 -0.043 0.000 1.312 119 F HN 0.261 nan 8.300 nan 0.000 0.450 120 L N 1.084 122.418 121.223 0.185 0.000 2.556 120 L HA 0.243 4.583 4.340 0.000 0.000 0.226 120 L C -0.724 176.417 176.870 0.452 0.000 1.089 120 L CA 0.089 55.052 54.840 0.206 0.000 0.864 120 L CB 0.337 42.472 42.059 0.127 0.000 1.067 120 L HN 0.741 nan 8.230 nan 0.000 0.477 121 W N -2.117 119.363 121.300 0.300 0.000 3.319 121 W HA 0.402 5.062 4.660 -0.001 0.000 0.300 121 W C -1.921 174.697 176.519 0.165 0.000 1.244 121 W CA -1.038 56.447 57.345 0.233 0.000 1.193 121 W CB 0.508 30.030 29.460 0.104 0.000 1.359 121 W HN -0.496 nan 8.180 nan 0.000 0.568 122 V N 3.395 123.436 119.914 0.213 0.000 2.427 122 V HA 0.128 4.248 4.120 0.000 0.000 0.268 122 V C 0.579 176.482 176.094 -0.318 0.000 1.046 122 V CA -0.524 61.664 62.300 -0.188 0.000 0.970 122 V CB 0.770 32.504 31.823 -0.149 0.000 1.001 122 V HN 0.429 nan 8.190 nan 0.000 0.476 123 V N 6.666 126.162 119.914 -0.697 0.000 2.313 123 V HA 0.480 4.600 4.120 0.000 0.000 0.252 123 V C -0.012 175.589 176.094 -0.822 0.000 1.112 123 V CA 0.136 61.850 62.300 -0.976 0.000 0.984 123 V CB -0.362 30.637 31.823 -1.374 0.000 1.157 123 V HN 0.888 nan 8.190 nan 0.000 0.493 124 K N 5.243 125.141 120.400 -0.835 0.000 2.512 124 K HA 0.636 4.956 4.320 0.000 0.000 0.263 124 K C -1.609 174.471 176.600 -0.866 0.000 0.966 124 K CA -0.526 55.330 56.287 -0.719 0.000 0.851 124 K CB 2.815 35.129 32.500 -0.310 0.000 1.395 124 K HN 0.560 nan 8.250 nan 0.000 0.440 125 F N 0.333 120.279 119.950 -0.006 0.000 2.563 125 F HA 0.341 4.869 4.527 0.000 0.000 0.316 125 F C 1.333 177.143 175.800 0.016 0.000 1.076 125 F CA -0.930 57.077 58.000 0.012 0.000 0.921 125 F CB 1.419 40.429 39.000 0.016 0.000 1.209 125 F HN 0.415 nan 8.300 nan 0.000 0.462 126 N N 0.187 119.012 118.700 0.208 0.000 2.409 126 N HA 0.028 4.768 4.740 0.000 0.000 0.179 126 N C -0.323 175.251 175.510 0.107 0.000 1.032 126 N CA 0.594 53.715 53.050 0.119 0.000 0.898 126 N CB 0.372 38.910 38.487 0.086 0.000 0.971 126 N HN 0.384 nan 8.380 nan 0.000 0.441 127 S N -0.352 115.425 115.700 0.130 0.000 2.588 127 S HA 0.308 4.779 4.470 0.000 0.000 0.275 127 S C 0.701 175.346 174.600 0.076 0.000 1.130 127 S CA -0.617 57.631 58.200 0.081 0.000 0.855 127 S CB 2.080 65.314 63.200 0.056 0.000 1.116 127 S HN -0.161 nan 8.310 nan 0.000 0.472 128 L N 2.448 123.700 121.223 0.048 0.000 2.079 128 L HA -0.044 4.296 4.340 0.000 0.000 0.210 128 L C 2.269 179.135 176.870 -0.007 0.000 1.081 128 L CA 1.656 56.512 54.840 0.027 0.000 0.752 128 L CB -1.060 41.013 42.059 0.024 0.000 0.896 128 L HN 0.657 nan 8.230 nan 0.000 0.433 129 N N -0.104 118.595 118.700 -0.001 0.000 2.120 129 N HA -0.191 4.549 4.740 0.000 0.000 0.188 129 N C 1.758 177.241 175.510 -0.045 0.000 1.024 129 N CA 1.212 54.254 53.050 -0.013 0.000 0.852 129 N CB 0.166 38.654 38.487 0.002 0.000 1.003 129 N HN 0.459 nan 8.380 nan 0.000 0.424 130 E N 0.580 120.756 120.200 -0.040 0.000 2.077 130 E HA -0.170 4.180 4.350 0.000 0.000 0.193 130 E C 2.108 178.454 176.600 -0.424 0.000 0.989 130 E CA 0.644 56.992 56.400 -0.086 0.000 0.800 130 E CB -0.129 29.615 29.700 0.073 0.000 0.746 130 E HN 0.293 nan 8.360 nan 0.000 0.452 131 L N 0.673 121.583 121.223 -0.521 0.000 1.989 131 L HA -0.230 4.110 4.340 0.000 0.000 0.211 131 L C 2.353 179.055 176.870 -0.280 0.000 1.071 131 L CA 1.171 55.560 54.840 -0.752 0.000 0.749 131 L CB -0.187 41.757 42.059 -0.191 0.000 0.890 131 L HN 0.022 nan 8.230 nan 0.000 0.431 132 V N -0.052 119.795 119.914 -0.111 0.000 2.287 132 V HA -0.365 3.755 4.120 0.000 0.000 0.248 132 V C 2.187 178.269 176.094 -0.021 0.000 1.053 132 V CA 2.285 64.574 62.300 -0.017 0.000 1.027 132 V CB -0.759 31.059 31.823 -0.009 0.000 0.646 132 V HN 0.594 nan 8.190 nan 0.000 0.447 133 D N -1.338 119.027 120.400 -0.059 0.000 2.117 133 D HA -0.232 4.408 4.640 0.000 0.000 0.198 133 D C 2.026 178.313 176.300 -0.021 0.000 0.982 133 D CA 1.217 55.200 54.000 -0.028 0.000 0.828 133 D CB -0.237 40.553 40.800 -0.016 0.000 0.967 133 D HN 0.482 nan 8.370 nan 0.000 0.464 134 Y N 0.539 120.699 120.300 -0.233 0.000 2.114 134 Y HA -0.243 4.306 4.550 -0.001 0.000 0.282 134 Y C 1.881 177.651 175.900 -0.217 0.000 1.165 134 Y CA 1.993 59.949 58.100 -0.241 0.000 1.148 134 Y CB -0.337 37.841 38.460 -0.469 0.000 0.972 134 Y HN 0.250 nan 8.280 nan 0.000 0.504 135 H N -0.188 118.874 119.070 -0.014 0.000 2.533 135 H HA 0.161 4.718 4.556 0.000 0.000 0.271 135 H C 1.899 177.250 175.328 0.039 0.000 1.000 135 H CA 0.353 56.394 56.048 -0.011 0.000 1.149 135 H CB 0.131 29.927 29.762 0.058 0.000 1.375 135 H HN 0.437 nan 8.280 nan 0.000 0.582 136 R N 0.279 120.815 120.500 0.060 0.000 2.115 136 R HA -0.060 4.280 4.340 0.000 0.000 0.226 136 R C 1.938 178.207 176.300 -0.051 0.000 1.100 136 R CA 1.499 57.621 56.100 0.038 0.000 0.980 136 R CB 0.274 30.564 30.300 -0.016 0.000 0.875 136 R HN 0.174 nan 8.270 nan 0.000 0.445 137 S N -1.802 113.815 115.700 -0.139 0.000 2.603 137 S HA 0.163 4.634 4.470 0.000 0.000 0.232 137 S C 0.237 174.740 174.600 -0.161 0.000 1.016 137 S CA -0.513 57.497 58.200 -0.315 0.000 0.976 137 S CB 0.955 63.993 63.200 -0.271 0.000 0.921 137 S HN -0.108 nan 8.310 nan 0.000 0.516 138 T N 1.954 116.497 114.554 -0.019 0.000 2.861 138 T HA 0.528 4.878 4.350 0.000 0.000 0.287 138 T C -0.494 174.375 174.700 0.282 0.000 1.003 138 T CA -0.398 61.716 62.100 0.023 0.000 0.977 138 T CB 1.779 70.280 68.868 -0.612 0.000 0.996 138 T HN 0.227 nan 8.240 nan 0.000 0.448 139 S N 1.295 117.101 115.700 0.177 0.000 2.558 139 S HA 0.059 4.529 4.470 0.000 0.000 0.288 139 S C 1.691 176.349 174.600 0.097 0.000 1.318 139 S CA -0.418 57.725 58.200 -0.095 0.000 1.056 139 S CB 0.212 63.264 63.200 -0.246 0.000 0.853 139 S HN 0.632 nan 8.310 nan 0.000 0.505 140 V N 2.598 122.485 119.914 -0.045 0.000 3.306 140 V HA 0.218 4.338 4.120 0.000 0.000 0.264 140 V C 0.946 176.953 176.094 -0.144 0.000 1.149 140 V CA 0.709 62.884 62.300 -0.208 0.000 1.143 140 V CB -0.643 31.023 31.823 -0.261 0.000 0.767 140 V HN 0.633 nan 8.190 nan 0.000 0.476 141 S N 0.882 116.512 115.700 -0.117 0.000 2.565 141 S HA 0.493 4.963 4.470 0.000 0.000 0.290 141 S C 1.049 175.609 174.600 -0.067 0.000 1.150 141 S CA -0.416 57.727 58.200 -0.095 0.000 1.058 141 S CB 1.638 64.772 63.200 -0.110 0.000 1.032 141 S HN 0.693 nan 8.310 nan 0.000 0.510 142 R N 2.801 123.271 120.500 -0.050 0.000 2.297 142 R HA 0.219 4.559 4.340 0.000 0.000 0.197 142 R C 0.860 177.137 176.300 -0.038 0.000 0.943 142 R CA 1.253 57.332 56.100 -0.034 0.000 1.038 142 R CB -0.445 29.839 30.300 -0.027 0.000 0.957 142 R HN 0.752 nan 8.270 nan 0.000 0.484 143 N N -0.465 118.206 118.700 -0.048 0.000 2.129 143 N HA 0.022 4.762 4.740 0.000 0.000 0.222 143 N C -0.571 174.906 175.510 -0.055 0.000 1.303 143 N CA -0.411 52.613 53.050 -0.044 0.000 0.897 143 N CB 0.560 39.026 38.487 -0.034 0.000 1.093 143 N HN 0.196 nan 8.380 nan 0.000 0.501 144 Q N 0.465 120.218 119.800 -0.077 0.000 2.458 144 Q HA 0.356 4.696 4.340 0.000 0.000 0.282 144 Q C -1.073 174.834 176.000 -0.155 0.000 1.106 144 Q CA -0.872 54.873 55.803 -0.097 0.000 0.814 144 Q CB 1.508 30.192 28.738 -0.091 0.000 1.425 144 Q HN -0.051 nan 8.270 nan 0.000 0.437 145 Q N 1.645 121.332 119.800 -0.188 0.000 2.406 145 Q HA 0.447 4.787 4.340 0.000 0.000 0.242 145 Q C -0.846 174.876 176.000 -0.463 0.000 1.036 145 Q CA 0.249 55.847 55.803 -0.342 0.000 0.904 145 Q CB 0.179 28.791 28.738 -0.209 0.000 1.244 145 Q HN 0.500 nan 8.270 nan 0.000 0.478 146 I N 3.403 123.604 120.570 -0.614 0.000 2.503 146 I HA 0.336 4.506 4.170 0.000 0.000 0.282 146 I C -0.676 175.122 176.117 -0.532 0.000 1.059 146 I CA -0.579 60.453 61.300 -0.446 0.000 1.081 146 I CB 0.967 38.837 38.000 -0.218 0.000 1.210 146 I HN 0.269 nan 8.210 nan 0.000 0.450 147 F N 5.253 125.200 119.950 -0.006 0.000 2.399 147 F HA 0.499 5.025 4.527 -0.001 0.000 0.334 147 F C 0.455 176.254 175.800 -0.002 0.000 1.097 147 F CA -0.959 57.040 58.000 -0.002 0.000 1.076 147 F CB 1.137 40.129 39.000 -0.013 0.000 1.162 147 F HN 0.142 nan 8.300 nan 0.000 0.495 148 L N 3.019 124.360 121.223 0.196 0.000 2.455 148 L HA 0.485 4.825 4.340 0.000 0.000 0.272 148 L C 0.406 177.330 176.870 0.090 0.000 1.174 148 L CA -0.045 54.859 54.840 0.107 0.000 0.869 148 L CB -0.040 42.073 42.059 0.091 0.000 1.130 148 L HN 0.836 nan 8.230 nan 0.000 0.474 149 R N 1.771 122.306 120.500 0.059 0.000 2.686 149 R HA 0.372 4.712 4.340 0.000 0.000 0.283 149 R C -0.848 175.467 176.300 0.025 0.000 0.978 149 R CA -0.917 55.209 56.100 0.042 0.000 0.897 149 R CB 0.742 31.069 30.300 0.046 0.000 1.192 149 R HN 0.637 nan 8.270 nan 0.000 0.457 150 D N 1.547 121.957 120.400 0.017 0.000 2.533 150 D HA 0.041 4.681 4.640 0.000 0.000 0.236 150 D C 0.555 176.861 176.300 0.010 0.000 1.137 150 D CA 0.397 54.404 54.000 0.012 0.000 0.867 150 D CB 0.816 41.620 40.800 0.007 0.000 1.170 150 D HN 0.551 nan 8.370 nan 0.000 0.474 151 I N 0.000 120.575 120.570 0.008 0.000 2.984 151 I HA 0.000 4.170 4.170 0.000 0.000 0.288 151 I CA 0.000 61.304 61.300 0.006 0.000 1.566 151 I CB 0.000 38.003 38.000 0.004 0.000 1.214 151 I HN 0.000 nan 8.210 nan 0.000 0.494