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 3fxt_1_B DATA FIRST_RESID 43 DATA SEQUENCE SMDLQGELDR FGGISVRLAR LDALDRLDAA AFQKGLQAAV QQWRSEGRTA DATA SEQUENCE VWLHIPILQS RFIAPAASLG FCFHHAESDS STLTLWLRE 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 43 S HA 0.000 nan 4.470 nan 0.000 0.327 43 S C 0.000 174.561 174.600 -0.065 0.000 1.055 43 S CA 0.000 58.164 58.200 -0.060 0.000 1.107 43 S CB 0.000 63.151 63.200 -0.082 0.000 0.593 44 M N 2.074 121.631 119.600 -0.073 0.000 2.284 44 M HA 0.134 4.614 4.480 0.000 0.000 0.351 44 M C -0.531 175.731 176.300 -0.064 0.000 1.443 44 M CA 0.417 55.681 55.300 -0.059 0.000 1.031 44 M CB -0.162 32.400 32.600 -0.064 0.000 1.893 44 M HN 0.764 nan 8.290 nan 0.000 0.456 45 D N 4.869 125.254 120.400 -0.025 0.000 2.339 45 D HA 0.115 4.755 4.640 0.000 0.000 0.256 45 D C 0.521 176.838 176.300 0.027 0.000 1.214 45 D CA 0.081 54.084 54.000 0.004 0.000 0.877 45 D CB 0.567 41.380 40.800 0.021 0.000 1.111 45 D HN 0.673 nan 8.370 nan 0.000 0.478 46 L N 2.891 124.148 121.223 0.056 0.000 2.599 46 L HA 0.061 4.401 4.340 0.000 0.000 0.230 46 L C 0.820 177.774 176.870 0.141 0.000 1.141 46 L CA 0.050 54.953 54.840 0.105 0.000 0.877 46 L CB -0.468 41.675 42.059 0.140 0.000 1.009 46 L HN 0.565 nan 8.230 nan 0.000 0.447 47 Q N 0.110 119.986 119.800 0.128 0.000 2.463 47 Q HA -0.157 4.183 4.340 0.000 0.000 0.299 47 Q C 0.634 176.699 176.000 0.108 0.000 1.353 47 Q CA 0.266 56.129 55.803 0.100 0.000 0.828 47 Q CB -1.747 27.030 28.738 0.064 0.000 1.157 47 Q HN 0.587 nan 8.270 nan 0.000 0.436 48 G N 0.827 109.720 108.800 0.156 0.000 2.441 48 G HA2 0.227 4.187 3.960 0.000 0.000 0.243 48 G HA3 0.227 4.187 3.960 0.000 0.000 0.243 48 G C -0.252 174.643 174.900 -0.008 0.000 1.281 48 G CA -0.316 44.822 45.100 0.064 0.000 0.854 48 G HN 0.258 nan 8.290 nan 0.000 0.560 49 E N 0.493 120.669 120.200 -0.039 0.000 2.134 49 E HA 0.192 4.542 4.350 0.000 0.000 0.278 49 E C -0.532 176.009 176.600 -0.098 0.000 0.959 49 E CA -0.716 55.653 56.400 -0.051 0.000 0.783 49 E CB 2.035 31.715 29.700 -0.033 0.000 1.095 49 E HN 0.298 nan 8.360 nan 0.000 0.399 50 L N 3.940 125.101 121.223 -0.103 0.000 2.380 50 L HA 0.140 4.480 4.340 0.000 0.000 0.273 50 L C -0.367 176.450 176.870 -0.088 0.000 1.138 50 L CA 0.212 54.982 54.840 -0.117 0.000 0.832 50 L CB 0.528 42.523 42.059 -0.106 0.000 1.124 50 L HN 0.463 nan 8.230 nan 0.000 0.454 51 D N 1.931 122.285 120.400 -0.077 0.000 2.384 51 D HA 0.326 4.966 4.640 0.000 0.000 0.250 51 D C 0.714 176.941 176.300 -0.121 0.000 1.029 51 D CA -0.615 53.339 54.000 -0.078 0.000 0.990 51 D CB 0.665 41.447 40.800 -0.030 0.000 1.175 51 D HN 0.557 nan 8.370 nan 0.000 0.532 52 R N -0.657 119.693 120.500 -0.251 0.000 2.237 52 R HA 0.008 4.348 4.340 0.000 0.000 0.219 52 R C 0.318 176.333 176.300 -0.474 0.000 1.080 52 R CA 0.944 56.796 56.100 -0.412 0.000 0.995 52 R CB -0.586 29.358 30.300 -0.593 0.000 0.875 52 R HN 0.330 nan 8.270 nan 0.000 0.462 53 F N 0.802 120.759 119.950 0.010 0.000 2.645 53 F HA 0.420 4.947 4.527 0.000 0.000 0.300 53 F C 1.407 177.232 175.800 0.041 0.000 1.115 53 F CA -0.024 57.999 58.000 0.040 0.000 1.355 53 F CB 0.726 39.770 39.000 0.073 0.000 1.026 53 F HN 0.288 nan 8.300 nan 0.000 0.536 54 G N 0.201 109.058 108.800 0.094 0.000 2.143 54 G HA2 -0.190 3.771 3.960 0.000 0.000 0.249 54 G HA3 -0.190 3.771 3.960 0.000 0.000 0.249 54 G C 0.611 175.524 174.900 0.022 0.000 0.981 54 G CA -0.156 44.972 45.100 0.046 0.000 0.665 54 G HN 0.774 nan 8.290 nan 0.000 0.528 55 G N -0.517 108.320 108.800 0.061 0.000 2.400 55 G HA2 0.641 4.601 3.960 0.000 0.000 0.301 55 G HA3 0.641 4.601 3.960 0.000 0.000 0.301 55 G C -0.159 174.707 174.900 -0.057 0.000 1.154 55 G CA -0.717 44.414 45.100 0.050 0.000 0.852 55 G HN 0.430 nan 8.290 nan 0.000 0.511 56 I N 0.934 121.416 120.570 -0.146 0.000 2.406 56 I HA 0.338 4.508 4.170 0.000 0.000 0.290 56 I C -0.097 175.975 176.117 -0.075 0.000 0.999 56 I CA -0.653 60.461 61.300 -0.310 0.000 1.124 56 I CB 1.385 38.828 38.000 -0.929 0.000 1.289 56 I HN 0.214 nan 8.210 nan 0.000 0.441 57 S N 4.969 120.658 115.700 -0.019 0.000 2.454 57 S HA 0.637 5.107 4.470 0.000 0.000 0.306 57 S C -0.222 174.446 174.600 0.114 0.000 1.100 57 S CA -0.557 57.718 58.200 0.125 0.000 1.087 57 S CB 2.225 65.503 63.200 0.131 0.000 1.019 57 S HN 0.335 nan 8.310 nan 0.000 0.480 58 V N 4.373 124.393 119.914 0.177 0.000 2.407 58 V HA 0.440 4.560 4.120 0.000 0.000 0.291 58 V C -0.179 176.027 176.094 0.186 0.000 1.018 58 V CA -0.671 61.730 62.300 0.168 0.000 0.842 58 V CB 1.462 33.402 31.823 0.196 0.000 0.996 58 V HN 0.724 nan 8.190 nan 0.000 0.426 59 R N 4.442 125.028 120.500 0.143 0.000 2.229 59 R HA 0.420 4.760 4.340 0.000 0.000 0.332 59 R C 0.577 176.903 176.300 0.043 0.000 0.989 59 R CA -0.680 55.493 56.100 0.122 0.000 0.842 59 R CB 1.240 31.581 30.300 0.068 0.000 1.119 59 R HN 0.538 nan 8.270 nan 0.000 0.456 60 L N 2.378 123.606 121.223 0.008 0.000 2.291 60 L HA -0.048 4.292 4.340 0.000 0.000 0.214 60 L C 2.037 178.896 176.870 -0.018 0.000 1.120 60 L CA 1.448 56.239 54.840 -0.083 0.000 0.799 60 L CB -0.957 41.007 42.059 -0.158 0.000 0.925 60 L HN 0.772 nan 8.230 nan 0.000 0.446 61 A N -0.442 122.389 122.820 0.020 0.000 2.067 61 A HA -0.163 4.157 4.320 0.000 0.000 0.219 61 A C 2.409 180.001 177.584 0.013 0.000 1.158 61 A CA 1.102 53.153 52.037 0.022 0.000 0.661 61 A CB -0.223 18.792 19.000 0.025 0.000 0.801 61 A HN 0.363 nan 8.150 nan 0.000 0.452 62 R N -1.881 118.625 120.500 0.010 0.000 2.142 62 R HA 0.162 4.502 4.340 0.000 0.000 0.204 62 R C 1.961 178.266 176.300 0.009 0.000 1.059 62 R CA 0.637 56.743 56.100 0.010 0.000 1.055 62 R CB -0.513 29.794 30.300 0.013 0.000 0.976 62 R HN 0.423 nan 8.270 nan 0.000 0.483 63 L N 1.616 122.841 121.223 0.002 0.000 2.083 63 L HA -0.108 4.232 4.340 0.000 0.000 0.209 63 L C 0.176 177.038 176.870 -0.014 0.000 1.083 63 L CA 1.945 56.784 54.840 -0.003 0.000 0.752 63 L CB -0.076 41.976 42.059 -0.013 0.000 0.899 63 L HN 0.030 nan 8.230 nan 0.000 0.433 64 D N -1.579 118.808 120.400 -0.023 0.000 2.656 64 D HA 0.367 5.007 4.640 0.000 0.000 0.303 64 D C 1.063 177.378 176.300 0.025 0.000 1.199 64 D CA 0.548 54.550 54.000 0.003 0.000 0.797 64 D CB 0.709 41.507 40.800 -0.004 0.000 1.170 64 D HN 0.216 nan 8.370 nan 0.000 0.509 65 A N 1.150 123.982 122.820 0.020 0.000 1.972 65 A HA -0.048 4.272 4.320 0.000 0.000 0.219 65 A C 1.781 179.380 177.584 0.025 0.000 1.169 65 A CA 0.903 52.953 52.037 0.021 0.000 0.635 65 A CB -0.264 18.745 19.000 0.016 0.000 0.810 65 A HN 0.550 nan 8.150 nan 0.000 0.446 66 L N -1.093 120.146 121.223 0.028 0.000 2.592 66 L HA 0.085 4.425 4.340 0.000 0.000 0.227 66 L C 0.458 177.348 176.870 0.034 0.000 1.127 66 L CA 0.345 55.201 54.840 0.027 0.000 0.884 66 L CB -0.237 41.836 42.059 0.023 0.000 1.065 66 L HN 0.364 nan 8.230 nan 0.000 0.457 67 D N 1.299 121.728 120.400 0.049 0.000 2.716 67 D HA -0.209 4.431 4.640 0.000 0.000 0.239 67 D C 0.906 177.240 176.300 0.057 0.000 1.125 67 D CA 0.647 54.684 54.000 0.062 0.000 0.681 67 D CB -0.461 40.361 40.800 0.035 0.000 1.070 67 D HN 0.341 nan 8.370 nan 0.000 0.432 68 R N -0.674 119.868 120.500 0.071 0.000 2.437 68 R HA 0.227 4.567 4.340 0.000 0.000 0.257 68 R C 0.441 176.796 176.300 0.091 0.000 0.927 68 R CA -0.611 55.526 56.100 0.061 0.000 1.078 68 R CB 0.649 30.976 30.300 0.045 0.000 1.161 68 R HN 0.129 nan 8.270 nan 0.000 0.529 69 L N 1.592 122.910 121.223 0.158 0.000 2.326 69 L HA 0.220 4.560 4.340 0.000 0.000 0.278 69 L C -0.417 176.614 176.870 0.268 0.000 1.092 69 L CA -0.271 54.697 54.840 0.213 0.000 0.810 69 L CB 1.142 43.328 42.059 0.213 0.000 1.153 69 L HN -0.090 nan 8.230 nan 0.000 0.439 70 D N 3.169 123.693 120.400 0.206 0.000 2.350 70 D HA 0.361 5.001 4.640 0.000 0.000 0.249 70 D C 0.988 177.466 176.300 0.297 0.000 1.119 70 D CA 0.579 54.681 54.000 0.170 0.000 0.886 70 D CB 1.754 42.619 40.800 0.108 0.000 1.195 70 D HN 0.738 nan 8.370 nan 0.000 0.437 71 A N 3.804 126.740 122.820 0.194 0.000 1.908 71 A HA -0.102 4.219 4.320 0.000 0.000 0.218 71 A C 2.089 179.849 177.584 0.293 0.000 1.181 71 A CA 1.981 54.179 52.037 0.270 0.000 0.627 71 A CB -0.970 18.044 19.000 0.023 0.000 0.818 71 A HN 0.681 nan 8.150 nan 0.000 0.445 72 A N -0.508 122.408 122.820 0.161 0.000 1.968 72 A HA 0.275 4.595 4.320 0.000 0.000 0.217 72 A C 2.438 180.083 177.584 0.102 0.000 1.169 72 A CA 1.732 53.834 52.037 0.109 0.000 0.638 72 A CB -0.811 18.225 19.000 0.060 0.000 0.812 72 A HN 0.993 nan 8.150 nan 0.000 0.446 73 A N -1.019 121.878 122.820 0.128 0.000 1.898 73 A HA 0.004 4.324 4.320 0.000 0.000 0.216 73 A C 2.000 179.644 177.584 0.101 0.000 1.181 73 A CA 1.487 53.581 52.037 0.095 0.000 0.620 73 A CB -0.681 18.379 19.000 0.101 0.000 0.819 73 A HN 0.635 nan 8.150 nan 0.000 0.442 74 F N 0.615 120.588 119.950 0.038 0.000 2.075 74 F HA -0.212 4.315 4.527 0.000 0.000 0.297 74 F C 2.510 178.284 175.800 -0.043 0.000 1.113 74 F CA 2.293 60.268 58.000 -0.042 0.000 1.218 74 F CB -0.339 38.622 39.000 -0.065 0.000 0.984 74 F HN 0.315 nan 8.300 nan 0.000 0.472 75 Q N 1.252 121.059 119.800 0.012 0.000 2.077 75 Q HA -0.314 4.026 4.340 0.000 0.000 0.206 75 Q C 2.339 178.228 176.000 -0.186 0.000 0.989 75 Q CA 2.387 58.129 55.803 -0.102 0.000 0.853 75 Q CB -0.548 28.208 28.738 0.031 0.000 0.907 75 Q HN 0.563 nan 8.270 nan 0.000 0.418 76 K N -1.020 119.308 120.400 -0.120 0.000 2.057 76 K HA -0.105 4.215 4.320 0.000 0.000 0.206 76 K C 2.014 178.503 176.600 -0.185 0.000 1.050 76 K CA 1.315 57.531 56.287 -0.119 0.000 0.935 76 K CB -0.425 32.035 32.500 -0.066 0.000 0.715 76 K HN 0.312 nan 8.250 nan 0.000 0.439 77 G N 1.393 110.052 108.800 -0.235 0.000 2.402 77 G HA2 -0.236 3.724 3.960 0.000 0.000 0.216 77 G HA3 -0.236 3.724 3.960 0.000 0.000 0.216 77 G C 1.378 176.041 174.900 -0.395 0.000 1.162 77 G CA 0.652 45.584 45.100 -0.281 0.000 0.777 77 G HN 0.276 nan 8.290 nan 0.000 0.539 78 L N 0.500 121.389 121.223 -0.557 0.000 2.046 78 L HA -0.053 4.287 4.340 0.000 0.000 0.208 78 L C 2.824 179.500 176.870 -0.323 0.000 1.077 78 L CA 2.492 57.006 54.840 -0.544 0.000 0.747 78 L CB -0.730 40.856 42.059 -0.788 0.000 0.896 78 L HN 0.414 nan 8.230 nan 0.000 0.432 79 Q N -0.975 118.675 119.800 -0.250 0.000 2.061 79 Q HA -0.229 4.111 4.340 0.000 0.000 0.204 79 Q C 2.158 178.044 176.000 -0.190 0.000 0.984 79 Q CA 2.025 57.732 55.803 -0.160 0.000 0.846 79 Q CB -0.240 28.428 28.738 -0.116 0.000 0.902 79 Q HN 0.635 nan 8.270 nan 0.000 0.421 80 A N 0.624 123.309 122.820 -0.225 0.000 1.902 80 A HA -0.147 4.173 4.320 0.000 0.000 0.217 80 A C 2.268 179.629 177.584 -0.372 0.000 1.181 80 A CA 1.784 53.676 52.037 -0.242 0.000 0.623 80 A CB -1.048 17.824 19.000 -0.213 0.000 0.818 80 A HN 0.572 nan 8.150 nan 0.000 0.443 81 A N -0.613 121.885 122.820 -0.537 0.000 1.877 81 A HA -0.001 4.319 4.320 0.000 0.000 0.216 81 A C 2.229 179.251 177.584 -0.936 0.000 1.186 81 A CA 1.771 53.180 52.037 -1.047 0.000 0.620 81 A CB -0.991 17.202 19.000 -1.346 0.000 0.822 81 A HN 0.404 nan 8.150 nan 0.000 0.443 82 V N -0.107 119.565 119.914 -0.404 0.000 2.332 82 V HA -0.339 3.781 4.120 0.000 0.000 0.248 82 V C 2.697 178.742 176.094 -0.083 0.000 1.055 82 V CA 2.398 64.652 62.300 -0.078 0.000 1.038 82 V CB -0.846 30.989 31.823 0.021 0.000 0.651 82 V HN 0.735 nan 8.190 nan 0.000 0.450 83 Q N -0.378 119.336 119.800 -0.143 0.000 2.002 83 Q HA -0.317 4.023 4.340 0.000 0.000 0.204 83 Q C 2.446 178.387 176.000 -0.098 0.000 0.988 83 Q CA 2.483 58.225 55.803 -0.102 0.000 0.843 83 Q CB -0.237 28.434 28.738 -0.112 0.000 0.908 83 Q HN 0.714 nan 8.270 nan 0.000 0.420 84 Q N -0.845 118.835 119.800 -0.199 0.000 2.061 84 Q HA -0.203 4.138 4.340 0.000 0.000 0.204 84 Q C 1.651 177.657 176.000 0.009 0.000 0.984 84 Q CA 1.788 57.495 55.803 -0.160 0.000 0.846 84 Q CB -0.142 28.410 28.738 -0.310 0.000 0.902 84 Q HN 0.525 nan 8.270 nan 0.000 0.421 85 W N 0.559 121.850 121.300 -0.015 0.000 2.436 85 W HA 0.005 4.665 4.660 0.000 0.000 0.284 85 W C 2.228 178.739 176.519 -0.014 0.000 1.225 85 W CA 0.499 57.837 57.345 -0.012 0.000 1.271 85 W CB -0.651 28.802 29.460 -0.012 0.000 1.114 85 W HN 0.275 nan 8.180 nan 0.000 0.559 86 R N 0.720 121.326 120.500 0.176 0.000 2.083 86 R HA -0.162 4.178 4.340 0.000 0.000 0.237 86 R C 2.473 178.818 176.300 0.074 0.000 1.137 86 R CA 2.458 58.614 56.100 0.093 0.000 0.951 86 R CB -0.667 29.660 30.300 0.045 0.000 0.851 86 R HN 0.122 nan 8.270 nan 0.000 0.434 87 S N 0.702 116.438 115.700 0.061 0.000 2.447 87 S HA -0.126 4.344 4.470 0.000 0.000 0.233 87 S C 1.402 176.036 174.600 0.057 0.000 1.006 87 S CA 1.195 59.421 58.200 0.044 0.000 0.957 87 S CB -0.143 63.071 63.200 0.024 0.000 0.773 87 S HN 0.546 nan 8.310 nan 0.000 0.507 88 E N 0.706 120.959 120.200 0.087 0.000 2.444 88 E HA 0.389 4.739 4.350 0.000 0.000 0.191 88 E C 1.068 177.713 176.600 0.075 0.000 1.041 88 E CA 0.117 56.568 56.400 0.084 0.000 0.883 88 E CB -0.496 29.271 29.700 0.111 0.000 1.024 88 E HN 0.562 nan 8.360 nan 0.000 0.470 89 G N 2.109 110.953 108.800 0.073 0.000 2.160 89 G HA2 -0.271 3.689 3.960 0.000 0.000 0.251 89 G HA3 -0.271 3.689 3.960 0.000 0.000 0.251 89 G C 0.134 175.069 174.900 0.058 0.000 1.008 89 G CA -0.116 45.020 45.100 0.060 0.000 0.724 89 G HN 0.106 nan 8.290 nan 0.000 0.514 90 R N -0.382 120.157 120.500 0.065 0.000 2.784 90 R HA 0.405 4.745 4.340 0.000 0.000 0.266 90 R C 1.466 177.786 176.300 0.034 0.000 1.044 90 R CA 0.544 56.659 56.100 0.024 0.000 1.151 90 R CB -0.098 30.187 30.300 -0.026 0.000 1.037 90 R HN 0.183 nan 8.270 nan 0.000 0.478 91 T N -0.389 114.179 114.554 0.024 0.000 3.033 91 T HA 0.287 4.637 4.350 0.000 0.000 0.248 91 T C 0.203 174.904 174.700 0.000 0.000 1.040 91 T CA 1.027 63.169 62.100 0.071 0.000 1.133 91 T CB 0.324 69.276 68.868 0.141 0.000 0.895 91 T HN 0.722 nan 8.240 nan 0.000 0.465 92 A N 0.200 122.934 122.820 -0.143 0.000 2.608 92 A HA 0.668 4.988 4.320 0.000 0.000 0.292 92 A C -1.896 175.443 177.584 -0.408 0.000 1.066 92 A CA -0.616 51.140 52.037 -0.468 0.000 0.676 92 A CB 1.199 19.627 19.000 -0.953 0.000 1.277 92 A HN 0.042 nan 8.150 nan 0.000 0.413 93 V N 0.192 119.772 119.914 -0.557 0.000 2.540 93 V HA 0.584 4.704 4.120 0.000 0.000 0.302 93 V C -1.329 174.541 176.094 -0.374 0.000 1.035 93 V CA -0.300 61.856 62.300 -0.241 0.000 0.873 93 V CB 1.403 33.306 31.823 0.134 0.000 0.992 93 V HN 0.823 nan 8.190 nan 0.000 0.428 94 W N 4.820 126.047 121.300 -0.122 0.000 2.529 94 W HA 0.781 5.441 4.660 0.000 0.000 0.321 94 W C -0.616 175.803 176.519 -0.166 0.000 1.047 94 W CA -0.530 56.698 57.345 -0.196 0.000 1.216 94 W CB 1.406 30.712 29.460 -0.257 0.000 1.357 94 W HN 0.288 nan 8.180 nan 0.000 0.489 95 L N 4.800 125.990 121.223 -0.056 0.000 2.349 95 L HA 0.397 4.737 4.340 0.000 0.000 0.278 95 L C -0.385 176.359 176.870 -0.210 0.000 0.996 95 L CA -0.980 53.804 54.840 -0.093 0.000 0.825 95 L CB 1.190 43.166 42.059 -0.138 0.000 1.243 95 L HN 0.388 nan 8.230 nan 0.000 0.412 96 H N 5.379 124.494 119.070 0.076 0.000 2.541 96 H HA 0.498 5.054 4.556 0.000 0.000 0.316 96 H C -0.606 174.745 175.328 0.039 0.000 1.043 96 H CA -0.364 55.724 56.048 0.067 0.000 1.232 96 H CB 2.168 31.970 29.762 0.065 0.000 1.406 96 H HN 0.444 nan 8.280 nan 0.000 0.469 97 I N 5.724 126.377 120.570 0.139 0.000 2.448 97 I HA 0.214 4.384 4.170 0.000 0.000 0.281 97 I C -2.431 173.754 176.117 0.114 0.000 1.027 97 I CA -2.081 59.279 61.300 0.101 0.000 1.111 97 I CB 2.148 40.195 38.000 0.079 0.000 1.236 97 I HN 0.211 nan 8.210 nan 0.000 0.452 98 P HA 0.121 nan 4.420 nan 0.000 0.269 98 P C 1.038 178.380 177.300 0.070 0.000 1.209 98 P CA -0.031 63.118 63.100 0.082 0.000 0.776 98 P CB 1.218 32.957 31.700 0.065 0.000 0.876 99 I N 2.377 122.984 120.570 0.061 0.000 2.208 99 I HA -0.244 3.926 4.170 0.000 0.000 0.245 99 I C 1.575 177.705 176.117 0.022 0.000 1.097 99 I CA 1.543 62.873 61.300 0.050 0.000 1.363 99 I CB -0.061 37.965 38.000 0.043 0.000 1.051 99 I HN 0.302 nan 8.210 nan 0.000 0.413 100 L N -0.123 121.108 121.223 0.013 0.000 2.362 100 L HA -0.157 4.183 4.340 0.000 0.000 0.219 100 L C 1.618 178.460 176.870 -0.046 0.000 1.134 100 L CA 0.835 55.668 54.840 -0.012 0.000 0.807 100 L CB -0.359 41.697 42.059 -0.005 0.000 0.927 100 L HN 0.355 nan 8.230 nan 0.000 0.447 101 Q N -1.292 118.491 119.800 -0.028 0.000 2.201 101 Q HA 0.099 4.439 4.340 0.000 0.000 0.217 101 Q C 1.550 177.457 176.000 -0.157 0.000 0.860 101 Q CA -0.233 55.516 55.803 -0.090 0.000 0.984 101 Q CB 0.578 29.386 28.738 0.116 0.000 1.095 101 Q HN 0.219 nan 8.270 nan 0.000 0.477 102 S N 1.076 116.717 115.700 -0.099 0.000 2.537 102 S HA -0.142 4.328 4.470 0.000 0.000 0.240 102 S C 1.715 176.229 174.600 -0.143 0.000 0.981 102 S CA 0.640 58.806 58.200 -0.057 0.000 0.948 102 S CB -0.124 63.083 63.200 0.011 0.000 0.759 102 S HN 0.509 nan 8.310 nan 0.000 0.531 103 R N 0.301 120.606 120.500 -0.325 0.000 2.249 103 R HA -0.065 4.275 4.340 0.000 0.000 0.230 103 R C 0.881 176.969 176.300 -0.353 0.000 1.121 103 R CA 1.366 57.244 56.100 -0.370 0.000 0.997 103 R CB -0.707 29.297 30.300 -0.494 0.000 0.867 103 R HN 0.344 nan 8.270 nan 0.000 0.465 104 F N 1.035 120.901 119.950 -0.141 0.000 2.780 104 F HA 0.235 4.762 4.527 0.000 0.000 0.299 104 F C 1.880 177.624 175.800 -0.093 0.000 1.146 104 F CA -0.346 57.538 58.000 -0.194 0.000 1.428 104 F CB -0.146 38.475 39.000 -0.633 0.000 1.115 104 F HN -0.087 nan 8.300 nan 0.000 0.583 105 I N -0.021 120.571 120.570 0.035 0.000 2.133 105 I HA -0.266 3.904 4.170 0.000 0.000 0.238 105 I C 2.711 178.812 176.117 -0.027 0.000 1.074 105 I CA 1.254 62.536 61.300 -0.029 0.000 1.342 105 I CB -0.880 37.092 38.000 -0.047 0.000 1.053 105 I HN 0.100 nan 8.210 nan 0.000 0.404 106 A N 1.406 124.224 122.820 -0.003 0.000 1.873 106 A HA -0.149 4.171 4.320 0.000 0.000 0.218 106 A C 0.089 177.693 177.584 0.034 0.000 1.193 106 A CA 1.981 54.023 52.037 0.009 0.000 0.629 106 A CB -2.085 16.923 19.000 0.014 0.000 0.826 106 A HN 0.275 nan 8.150 nan 0.000 0.447 107 P HA -0.191 nan 4.420 nan 0.000 0.216 107 P C 1.700 179.042 177.300 0.070 0.000 1.153 107 P CA 2.165 65.319 63.100 0.090 0.000 0.858 107 P CB -0.155 31.655 31.700 0.182 0.000 0.789 108 A N -0.196 122.660 122.820 0.059 0.000 1.898 108 A HA -0.057 4.263 4.320 0.000 0.000 0.216 108 A C 2.344 180.002 177.584 0.124 0.000 1.181 108 A CA 1.950 53.969 52.037 -0.030 0.000 0.620 108 A CB -1.573 17.258 19.000 -0.281 0.000 0.819 108 A HN 0.189 nan 8.150 nan 0.000 0.442 109 A N 0.544 123.398 122.820 0.057 0.000 1.940 109 A HA -0.143 4.177 4.320 0.000 0.000 0.219 109 A C 2.466 180.094 177.584 0.073 0.000 1.176 109 A CA 2.408 54.480 52.037 0.058 0.000 0.631 109 A CB -1.035 17.957 19.000 -0.014 0.000 0.814 109 A HN 1.088 nan 8.150 nan 0.000 0.446 110 S N -0.537 115.199 115.700 0.060 0.000 2.474 110 S HA 0.030 4.500 4.470 0.000 0.000 0.235 110 S C 1.411 176.046 174.600 0.059 0.000 0.997 110 S CA 1.238 59.467 58.200 0.048 0.000 0.949 110 S CB -0.457 62.764 63.200 0.036 0.000 0.766 110 S HN 0.444 nan 8.310 nan 0.000 0.517 111 L N 0.536 121.823 121.223 0.107 0.000 2.607 111 L HA 0.399 4.739 4.340 0.000 0.000 0.228 111 L C 1.777 178.708 176.870 0.102 0.000 1.123 111 L CA 0.367 55.279 54.840 0.120 0.000 0.890 111 L CB -0.015 42.152 42.059 0.180 0.000 1.103 111 L HN 0.594 nan 8.230 nan 0.000 0.468 112 G N -0.800 108.054 108.800 0.090 0.000 2.184 112 G HA2 -0.248 3.712 3.960 0.000 0.000 0.206 112 G HA3 -0.248 3.712 3.960 0.000 0.000 0.206 112 G C 0.118 174.980 174.900 -0.063 0.000 0.995 112 G CA -0.692 44.401 45.100 -0.011 0.000 0.651 112 G HN 0.084 nan 8.290 nan 0.000 0.511 113 F N 1.073 120.984 119.950 -0.064 0.000 2.518 113 F HA 0.550 5.077 4.527 0.000 0.000 0.359 113 F C 1.294 177.028 175.800 -0.111 0.000 1.118 113 F CA -0.110 57.830 58.000 -0.100 0.000 1.287 113 F CB 0.748 39.680 39.000 -0.114 0.000 1.132 113 F HN 0.142 nan 8.300 nan 0.000 0.587 114 C N 2.890 122.223 119.300 0.055 0.000 2.779 114 C HA 0.513 4.973 4.460 0.000 0.000 0.314 114 C C -0.383 174.630 174.990 0.037 0.000 1.231 114 C CA -1.246 57.788 59.018 0.026 0.000 1.652 114 C CB 1.233 29.025 27.740 0.086 0.000 2.198 114 C HN 0.506 nan 8.230 nan 0.000 0.483 115 F N 1.187 121.205 119.950 0.114 0.000 2.529 115 F HA 0.168 4.695 4.527 0.000 0.000 0.365 115 F C 1.285 177.178 175.800 0.155 0.000 1.102 115 F CA 0.619 58.686 58.000 0.112 0.000 1.271 115 F CB 0.308 39.359 39.000 0.086 0.000 1.120 115 F HN 0.773 nan 8.300 nan 0.000 0.579 116 H N 1.869 121.106 119.070 0.279 0.000 2.422 116 H HA 0.142 4.698 4.556 0.000 0.000 0.303 116 H C -0.230 175.285 175.328 0.312 0.000 1.033 116 H CA 1.075 57.281 56.048 0.263 0.000 1.335 116 H CB 0.446 30.367 29.762 0.266 0.000 1.458 116 H HN 0.592 nan 8.280 nan 0.000 0.556 117 H N -1.869 117.398 119.070 0.328 0.000 3.094 117 H HA 0.629 5.185 4.556 0.000 0.000 0.346 117 H C -1.896 173.540 175.328 0.180 0.000 1.238 117 H CA -0.746 55.405 56.048 0.172 0.000 1.209 117 H CB 0.971 30.824 29.762 0.152 0.000 1.911 117 H HN 0.267 nan 8.280 nan 0.000 0.540 118 A N 2.589 125.527 122.820 0.196 0.000 2.402 118 A HA 0.530 4.850 4.320 0.000 0.000 0.291 118 A C -0.973 176.667 177.584 0.092 0.000 1.051 118 A CA -0.572 51.521 52.037 0.093 0.000 0.716 118 A CB 1.873 20.773 19.000 -0.168 0.000 1.223 118 A HN 0.769 nan 8.150 nan 0.000 0.425 119 E N 1.938 122.217 120.200 0.132 0.000 2.343 119 E HA 0.553 4.903 4.350 0.000 0.000 0.278 119 E C 0.435 177.079 176.600 0.072 0.000 0.910 119 E CA 0.150 56.600 56.400 0.084 0.000 0.757 119 E CB 2.021 31.774 29.700 0.088 0.000 1.218 119 E HN 1.086 nan 8.360 nan 0.000 0.435 120 S N 2.248 117.973 115.700 0.041 0.000 4.155 120 S HA -0.304 4.166 4.470 0.000 0.000 0.542 120 S C 0.669 175.295 174.600 0.043 0.000 1.863 120 S CA 2.300 60.522 58.200 0.036 0.000 4.239 120 S CB -1.031 62.191 63.200 0.037 0.000 0.331 120 S HN 0.923 nan 8.310 nan 0.000 0.461 121 D N 1.560 121.992 120.400 0.053 0.000 2.424 121 D HA 0.390 5.030 4.640 0.000 0.000 0.220 121 D C 0.226 176.569 176.300 0.072 0.000 1.150 121 D CA 0.958 54.989 54.000 0.052 0.000 0.831 121 D CB -0.011 40.814 40.800 0.042 0.000 0.981 121 D HN 0.774 nan 8.370 nan 0.000 0.500 122 S N -1.022 114.736 115.700 0.097 0.000 2.611 122 S HA 0.605 5.075 4.470 0.000 0.000 0.268 122 S C -0.978 173.717 174.600 0.157 0.000 1.156 122 S CA -0.583 57.692 58.200 0.124 0.000 0.817 122 S CB 1.545 64.826 63.200 0.136 0.000 1.122 122 S HN 0.310 nan 8.310 nan 0.000 0.466 123 S N 0.080 115.882 115.700 0.171 0.000 2.627 123 S HA 0.870 5.340 4.470 0.000 0.000 0.283 123 S C -1.066 173.611 174.600 0.128 0.000 1.127 123 S CA -0.709 57.604 58.200 0.189 0.000 0.863 123 S CB 1.688 65.080 63.200 0.321 0.000 1.121 123 S HN 0.947 nan 8.310 nan 0.000 0.479 124 T N 2.190 116.757 114.554 0.022 0.000 2.841 124 T HA 0.569 4.919 4.350 0.000 0.000 0.285 124 T C -0.752 173.986 174.700 0.062 0.000 0.991 124 T CA -0.571 61.489 62.100 -0.067 0.000 0.966 124 T CB 0.700 69.404 68.868 -0.274 0.000 0.962 124 T HN 0.590 nan 8.240 nan 0.000 0.438 125 L N 2.605 123.833 121.223 0.008 0.000 2.334 125 L HA 0.758 5.098 4.340 0.000 0.000 0.273 125 L C 0.076 176.955 176.870 0.015 0.000 1.013 125 L CA -0.911 53.956 54.840 0.044 0.000 0.816 125 L CB 2.038 44.092 42.059 -0.008 0.000 1.278 125 L HN 0.592 nan 8.230 nan 0.000 0.431 126 T N 2.291 116.813 114.554 -0.053 0.000 2.900 126 T HA 0.649 4.999 4.350 0.000 0.000 0.295 126 T C -1.183 173.168 174.700 -0.581 0.000 1.044 126 T CA -0.520 61.275 62.100 -0.508 0.000 0.995 126 T CB 2.500 70.823 68.868 -0.907 0.000 1.072 126 T HN 0.302 nan 8.240 nan 0.000 0.473 127 L N 2.016 122.616 121.223 -1.038 0.000 2.441 127 L HA 0.648 4.988 4.340 0.000 0.000 0.270 127 L C -2.156 174.224 176.870 -0.817 0.000 0.973 127 L CA -0.583 53.645 54.840 -1.019 0.000 0.842 127 L CB 1.069 42.090 42.059 -1.729 0.000 1.239 127 L HN 0.744 nan 8.230 nan 0.000 0.406 128 W N 6.315 127.392 121.300 -0.372 0.000 2.332 128 W HA 0.432 5.092 4.660 0.000 0.000 0.306 128 W C 0.786 177.201 176.519 -0.174 0.000 1.149 128 W CA -0.433 56.767 57.345 -0.242 0.000 1.271 128 W CB 0.980 30.333 29.460 -0.179 0.000 1.243 128 W HN 0.464 nan 8.180 nan 0.000 0.459 129 L N 2.741 123.976 121.223 0.019 0.000 2.492 129 L HA 0.081 4.421 4.340 0.000 0.000 0.223 129 L C 1.998 178.897 176.870 0.049 0.000 1.132 129 L CA 0.821 55.666 54.840 0.009 0.000 0.850 129 L CB -0.286 41.777 42.059 0.007 0.000 0.966 129 L HN 0.423 nan 8.230 nan 0.000 0.454 130 R N -0.435 120.119 120.500 0.090 0.000 2.362 130 R HA 0.167 4.507 4.340 0.000 0.000 0.227 130 R C -0.297 176.036 176.300 0.055 0.000 0.905 130 R CA -0.078 56.063 56.100 0.069 0.000 1.067 130 R CB 0.435 30.782 30.300 0.078 0.000 1.078 130 R HN 0.230 nan 8.270 nan 0.000 0.516 131 E N 0.000 120.249 120.200 0.081 0.000 2.725 131 E HA 0.000 4.350 4.350 0.000 0.000 0.291 131 E CA 0.000 56.424 56.400 0.040 0.000 0.976 131 E CB 0.000 29.708 29.700 0.013 0.000 0.812 131 E HN 0.000 nan 8.360 nan 0.000 0.440