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 1pcf_1_C DATA FIRST_RESID 62 DATA SEQUENCE AMFQIGKMRY VSVRDFKGKV LIDIREYWMD PEGEMKPGRK GISLNPEQWS DATA SEQUENCE QLKEQISDID DAVRKL 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 62 A HA 0.000 nan 4.320 nan 0.000 0.244 62 A C 0.000 177.364 177.584 -0.367 0.000 1.274 62 A CA 0.000 51.906 52.037 -0.219 0.000 0.836 62 A CB 0.000 18.927 19.000 -0.122 0.000 0.831 63 M N 1.635 120.871 119.600 -0.607 0.000 2.465 63 M HA 0.625 5.105 4.480 -0.000 0.000 0.316 63 M C -1.672 174.166 176.300 -0.769 0.000 1.121 63 M CA -0.107 54.904 55.300 -0.482 0.000 0.934 63 M CB 1.180 33.574 32.600 -0.343 0.000 1.692 63 M HN 0.603 nan 8.290 nan 0.000 0.444 64 F N 1.083 121.094 119.950 0.102 0.000 2.499 64 F HA 0.394 4.921 4.527 -0.000 0.000 0.333 64 F C 0.405 176.256 175.800 0.086 0.000 1.138 64 F CA -0.689 57.358 58.000 0.078 0.000 0.945 64 F CB 1.441 40.452 39.000 0.018 0.000 1.181 64 F HN 0.508 nan 8.300 nan 0.000 0.435 65 Q N 4.103 123.976 119.800 0.122 0.000 2.286 65 Q HA 0.379 4.719 4.340 -0.000 0.000 0.257 65 Q C 0.712 176.619 176.000 -0.156 0.000 0.941 65 Q CA -0.084 55.564 55.803 -0.259 0.000 0.912 65 Q CB 1.034 29.601 28.738 -0.285 0.000 1.192 65 Q HN 0.913 nan 8.270 nan 0.000 0.410 66 I N -0.049 120.390 120.570 -0.218 0.000 4.288 66 I HA 0.558 4.728 4.170 -0.000 0.000 0.331 66 I C 0.499 176.543 176.117 -0.121 0.000 1.322 66 I CA -0.166 61.076 61.300 -0.097 0.000 1.149 66 I CB 0.998 38.983 38.000 -0.025 0.000 1.112 66 I HN 0.526 nan 8.210 nan 0.000 0.403 67 G N 1.461 110.135 108.800 -0.211 0.000 2.550 67 G HA2 0.246 4.206 3.960 -0.000 0.000 0.293 67 G HA3 0.246 4.206 3.960 -0.000 0.000 0.293 67 G C -1.700 173.082 174.900 -0.197 0.000 1.402 67 G CA -0.902 44.108 45.100 -0.150 0.000 0.784 67 G HN 0.155 nan 8.290 nan 0.000 0.482 68 K N 0.427 120.758 120.400 -0.115 0.000 2.447 68 K HA 0.278 4.598 4.320 -0.000 0.000 0.281 68 K C 0.696 177.251 176.600 -0.074 0.000 1.031 68 K CA 0.107 56.340 56.287 -0.090 0.000 1.019 68 K CB -0.028 32.439 32.500 -0.054 0.000 0.918 68 K HN 0.452 nan 8.250 nan 0.000 0.476 69 M N 0.914 120.492 119.600 -0.037 0.000 2.899 69 M HA -0.226 4.253 4.480 -0.000 0.000 0.195 69 M C -0.968 175.416 176.300 0.140 0.000 0.603 69 M CA 1.337 56.702 55.300 0.107 0.000 0.712 69 M CB -2.229 30.410 32.600 0.064 0.000 2.569 69 M HN 0.738 nan 8.290 nan 0.000 0.406 70 R N -0.736 119.674 120.500 -0.151 0.000 2.514 70 R HA 0.712 5.052 4.340 -0.000 0.000 0.296 70 R C -1.313 174.787 176.300 -0.334 0.000 1.012 70 R CA -0.334 55.747 56.100 -0.032 0.000 0.897 70 R CB 1.711 31.991 30.300 -0.034 0.000 1.184 70 R HN 0.074 nan 8.270 nan 0.000 0.440 71 Y N 0.488 120.854 120.300 0.111 0.000 2.545 71 Y HA 0.444 4.994 4.550 -0.000 0.000 0.348 71 Y C -0.259 175.715 175.900 0.123 0.000 1.002 71 Y CA -1.060 57.056 58.100 0.026 0.000 1.039 71 Y CB 2.003 40.323 38.460 -0.234 0.000 1.271 71 Y HN 0.144 nan 8.280 nan 0.000 0.467 72 V N 1.980 122.052 119.914 0.264 0.000 2.407 72 V HA 0.450 4.569 4.120 -0.000 0.000 0.278 72 V C -0.208 176.035 176.094 0.249 0.000 1.037 72 V CA -0.463 61.959 62.300 0.204 0.000 0.900 72 V CB 1.360 33.249 31.823 0.110 0.000 0.983 72 V HN 0.750 nan 8.190 nan 0.000 0.459 73 S N 4.549 120.345 115.700 0.161 0.000 2.454 73 S HA 0.742 5.212 4.470 -0.000 0.000 0.306 73 S C -0.916 173.729 174.600 0.075 0.000 1.100 73 S CA -0.498 57.770 58.200 0.113 0.000 1.087 73 S CB 1.534 64.795 63.200 0.102 0.000 1.019 73 S HN 0.458 nan 8.310 nan 0.000 0.480 74 V N 6.335 126.310 119.914 0.102 0.000 2.487 74 V HA 0.763 4.883 4.120 -0.000 0.000 0.298 74 V C -0.114 176.013 176.094 0.054 0.000 1.028 74 V CA -0.667 61.666 62.300 0.055 0.000 0.860 74 V CB 1.287 33.165 31.823 0.092 0.000 0.991 74 V HN 1.017 nan 8.190 nan 0.000 0.427 75 R N 1.699 122.226 120.500 0.045 0.000 2.728 75 R HA 0.513 4.853 4.340 -0.000 0.000 0.274 75 R C -1.465 174.883 176.300 0.080 0.000 1.030 75 R CA -1.001 55.134 56.100 0.057 0.000 0.876 75 R CB 1.393 31.728 30.300 0.058 0.000 1.259 75 R HN 0.554 nan 8.270 nan 0.000 0.468 76 D N 0.332 120.779 120.400 0.079 0.000 2.382 76 D HA 0.217 4.857 4.640 -0.000 0.000 0.245 76 D C -1.387 175.016 176.300 0.171 0.000 1.120 76 D CA 0.034 54.090 54.000 0.094 0.000 0.890 76 D CB 0.637 41.467 40.800 0.050 0.000 1.201 76 D HN 0.381 nan 8.370 nan 0.000 0.433 77 F N 4.021 123.975 119.950 0.006 0.000 2.716 77 F HA 0.295 4.822 4.527 -0.000 0.000 0.354 77 F C -0.413 175.390 175.800 0.006 0.000 1.168 77 F CA -0.856 57.147 58.000 0.005 0.000 1.045 77 F CB 0.626 39.629 39.000 0.006 0.000 1.311 77 F HN 0.505 nan 8.300 nan 0.000 0.477 78 K N 4.471 124.570 120.400 -0.502 0.000 3.148 78 K HA -0.211 4.109 4.320 -0.000 0.000 0.267 78 K C 0.896 177.391 176.600 -0.175 0.000 0.996 78 K CA 0.873 56.913 56.287 -0.411 0.000 0.737 78 K CB -1.683 30.442 32.500 -0.625 0.000 1.308 78 K HN 1.396 nan 8.250 nan 0.000 0.470 79 G N -0.375 108.372 108.800 -0.089 0.000 2.176 79 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.253 79 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.253 79 G C -0.118 174.784 174.900 0.003 0.000 0.979 79 G CA 0.823 45.902 45.100 -0.035 0.000 0.641 79 G HN 0.354 nan 8.290 nan 0.000 0.530 80 K N -0.220 120.198 120.400 0.031 0.000 2.371 80 K HA 0.651 4.971 4.320 -0.000 0.000 0.251 80 K C -0.014 176.644 176.600 0.097 0.000 0.934 80 K CA -0.901 55.425 56.287 0.066 0.000 0.798 80 K CB 3.017 35.568 32.500 0.086 0.000 1.204 80 K HN 0.042 nan 8.250 nan 0.000 0.427 81 V N 4.045 124.005 119.914 0.077 0.000 2.583 81 V HA 0.257 4.377 4.120 -0.000 0.000 0.287 81 V C -0.120 176.016 176.094 0.071 0.000 1.051 81 V CA -0.409 61.934 62.300 0.072 0.000 1.010 81 V CB 0.444 32.298 31.823 0.052 0.000 0.988 81 V HN 0.530 nan 8.190 nan 0.000 0.478 82 L N 5.356 126.614 121.223 0.060 0.000 2.346 82 L HA 0.611 4.951 4.340 -0.000 0.000 0.274 82 L C -0.946 175.901 176.870 -0.037 0.000 1.007 82 L CA -0.706 54.146 54.840 0.019 0.000 0.818 82 L CB 2.096 44.160 42.059 0.008 0.000 1.284 82 L HN 0.450 nan 8.230 nan 0.000 0.424 83 I N 1.678 122.197 120.570 -0.085 0.000 2.359 83 I HA 0.236 4.406 4.170 -0.000 0.000 0.284 83 I C -0.538 175.511 176.117 -0.112 0.000 1.018 83 I CA 0.009 61.193 61.300 -0.195 0.000 1.173 83 I CB 1.301 39.031 38.000 -0.449 0.000 1.326 83 I HN 0.426 nan 8.210 nan 0.000 0.462 84 D N 6.730 127.092 120.400 -0.063 0.000 2.308 84 D HA 0.576 5.216 4.640 -0.000 0.000 0.242 84 D C -0.812 175.510 176.300 0.037 0.000 1.059 84 D CA -0.306 53.687 54.000 -0.012 0.000 0.830 84 D CB 1.142 41.941 40.800 -0.002 0.000 1.161 84 D HN 0.334 nan 8.370 nan 0.000 0.494 85 I N 4.316 124.912 120.570 0.044 0.000 2.355 85 I HA 0.502 4.672 4.170 -0.000 0.000 0.288 85 I C 0.019 176.194 176.117 0.098 0.000 0.999 85 I CA -0.668 60.681 61.300 0.083 0.000 1.163 85 I CB 1.303 39.343 38.000 0.068 0.000 1.316 85 I HN 0.292 nan 8.210 nan 0.000 0.454 86 R N 4.633 125.236 120.500 0.172 0.000 2.692 86 R HA 0.366 4.706 4.340 -0.000 0.000 0.269 86 R C -1.364 175.068 176.300 0.220 0.000 1.030 86 R CA -0.692 55.477 56.100 0.116 0.000 0.882 86 R CB 2.182 32.480 30.300 -0.003 0.000 1.250 86 R HN 0.560 nan 8.270 nan 0.000 0.465 87 E N 1.777 122.033 120.200 0.093 0.000 2.283 87 E HA 0.214 4.564 4.350 -0.000 0.000 0.278 87 E C -1.198 175.456 176.600 0.089 0.000 1.027 87 E CA -0.235 56.254 56.400 0.149 0.000 0.843 87 E CB 1.073 30.807 29.700 0.055 0.000 1.062 87 E HN 0.290 nan 8.360 nan 0.000 0.401 88 Y N 0.688 121.080 120.300 0.153 0.000 2.549 88 Y HA 0.378 4.928 4.550 -0.000 0.000 0.339 88 Y C -0.450 175.569 175.900 0.199 0.000 1.053 88 Y CA -0.706 57.525 58.100 0.217 0.000 1.105 88 Y CB 1.062 39.646 38.460 0.208 0.000 1.258 88 Y HN 0.505 nan 8.280 nan 0.000 0.478 89 W N 1.735 123.129 121.300 0.156 0.000 2.671 89 W HA 0.656 5.316 4.660 -0.000 0.000 0.360 89 W C -0.543 176.042 176.519 0.110 0.000 1.128 89 W CA -1.137 56.270 57.345 0.103 0.000 1.184 89 W CB 1.139 30.627 29.460 0.046 0.000 1.415 89 W HN 0.215 nan 8.180 nan 0.000 0.604 90 M N 3.448 123.246 119.600 0.330 0.000 2.114 90 M HA 0.197 4.677 4.480 -0.000 0.000 0.332 90 M C -0.443 175.974 176.300 0.195 0.000 1.014 90 M CA -0.646 54.779 55.300 0.208 0.000 0.956 90 M CB 0.494 33.173 32.600 0.131 0.000 1.551 90 M HN 0.551 nan 8.290 nan 0.000 0.427 91 D N 5.721 126.203 120.400 0.137 0.000 2.398 91 D HA 0.265 4.905 4.640 -0.000 0.000 0.247 91 D C -2.210 174.133 176.300 0.071 0.000 1.227 91 D CA -1.663 52.391 54.000 0.089 0.000 0.980 91 D CB -0.126 40.700 40.800 0.043 0.000 1.106 91 D HN 0.336 nan 8.370 nan 0.000 0.493 92 P HA -0.028 nan 4.420 nan 0.000 0.230 92 P C 0.312 177.629 177.300 0.029 0.000 1.158 92 P CA 0.896 64.020 63.100 0.040 0.000 0.769 92 P CB 0.166 31.883 31.700 0.029 0.000 0.807 93 E N -1.298 118.917 120.200 0.025 0.000 2.489 93 E HA 0.234 4.584 4.350 -0.000 0.000 0.193 93 E C 1.499 178.111 176.600 0.019 0.000 1.057 93 E CA 0.613 57.024 56.400 0.018 0.000 0.866 93 E CB -0.785 28.922 29.700 0.011 0.000 0.916 93 E HN 0.153 nan 8.360 nan 0.000 0.500 94 G N 0.895 109.712 108.800 0.030 0.000 2.157 94 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.248 94 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.248 94 G C -0.222 174.695 174.900 0.027 0.000 0.979 94 G CA 0.078 45.195 45.100 0.029 0.000 0.650 94 G HN 0.343 nan 8.290 nan 0.000 0.529 95 E N 0.492 120.711 120.200 0.031 0.000 2.301 95 E HA 0.597 4.947 4.350 -0.000 0.000 0.275 95 E C 0.564 177.197 176.600 0.056 0.000 1.030 95 E CA -0.727 55.688 56.400 0.025 0.000 0.852 95 E CB 0.781 30.491 29.700 0.018 0.000 1.060 95 E HN 0.097 nan 8.360 nan 0.000 0.401 96 M N 2.563 122.184 119.600 0.036 0.000 2.162 96 M HA 0.211 4.691 4.480 -0.000 0.000 0.356 96 M C -0.383 176.036 176.300 0.198 0.000 1.303 96 M CA -0.051 55.310 55.300 0.102 0.000 1.116 96 M CB 0.305 32.869 32.600 -0.060 0.000 1.632 96 M HN 0.243 nan 8.290 nan 0.000 0.469 97 K N 5.022 125.590 120.400 0.279 0.000 2.345 97 K HA 0.562 4.882 4.320 -0.000 0.000 0.255 97 K C -2.525 174.146 176.600 0.118 0.000 0.934 97 K CA -1.844 54.551 56.287 0.180 0.000 0.801 97 K CB 1.874 34.416 32.500 0.071 0.000 1.137 97 K HN 0.310 nan 8.250 nan 0.000 0.424 98 P HA 0.055 nan 4.420 nan 0.000 0.271 98 P C 0.177 177.332 177.300 -0.241 0.000 1.226 98 P CA -0.049 62.731 63.100 -0.533 0.000 0.765 98 P CB 0.695 32.149 31.700 -0.411 0.000 0.835 99 G N 3.375 112.090 108.800 -0.142 0.000 2.588 99 G HA2 0.138 4.098 3.960 -0.000 0.000 0.281 99 G HA3 0.138 4.098 3.960 -0.000 0.000 0.281 99 G C 0.904 175.794 174.900 -0.017 0.000 1.236 99 G CA -0.675 44.474 45.100 0.082 0.000 0.969 99 G HN 0.368 nan 8.290 nan 0.000 0.504 100 R N -0.668 119.858 120.500 0.042 0.000 2.240 100 R HA 0.020 4.360 4.340 -0.000 0.000 0.203 100 R C 0.276 176.582 176.300 0.010 0.000 1.011 100 R CA 0.504 56.608 56.100 0.005 0.000 1.007 100 R CB 0.082 30.393 30.300 0.019 0.000 0.911 100 R HN 0.314 nan 8.270 nan 0.000 0.468 101 K N 1.349 121.769 120.400 0.033 0.000 2.206 101 K HA 0.288 4.608 4.320 -0.000 0.000 0.268 101 K C -0.085 176.519 176.600 0.006 0.000 1.111 101 K CA -0.288 56.013 56.287 0.023 0.000 0.955 101 K CB 1.413 33.934 32.500 0.035 0.000 1.406 101 K HN 0.106 nan 8.250 nan 0.000 0.427 102 G N 1.695 110.492 108.800 -0.005 0.000 2.559 102 G HA2 0.567 4.527 3.960 -0.000 0.000 0.291 102 G HA3 0.567 4.527 3.960 -0.000 0.000 0.291 102 G C -1.932 172.964 174.900 -0.006 0.000 1.424 102 G CA -0.651 44.446 45.100 -0.005 0.000 0.786 102 G HN 0.421 nan 8.290 nan 0.000 0.485 103 I N -0.000 120.571 120.570 0.002 0.000 2.656 103 I HA 0.576 4.746 4.170 -0.000 0.000 0.292 103 I C -0.802 175.311 176.117 -0.006 0.000 1.144 103 I CA -0.699 60.601 61.300 0.000 0.000 1.038 103 I CB 2.194 40.207 38.000 0.021 0.000 1.244 103 I HN 0.416 nan 8.210 nan 0.000 0.420 104 S N 7.738 123.422 115.700 -0.026 0.000 2.422 104 S HA 0.576 5.046 4.470 -0.000 0.000 0.308 104 S C -0.423 174.176 174.600 -0.002 0.000 1.097 104 S CA -0.577 57.601 58.200 -0.036 0.000 1.099 104 S CB 0.762 63.906 63.200 -0.092 0.000 0.976 104 S HN 0.382 nan 8.310 nan 0.000 0.471 105 L N 3.592 124.826 121.223 0.018 0.000 2.334 105 L HA 0.488 4.828 4.340 -0.000 0.000 0.275 105 L C 0.450 177.358 176.870 0.063 0.000 1.036 105 L CA -1.050 53.827 54.840 0.062 0.000 0.807 105 L CB 0.973 43.106 42.059 0.124 0.000 1.231 105 L HN 0.604 nan 8.230 nan 0.000 0.438 106 N N 2.027 120.776 118.700 0.082 0.000 2.413 106 N HA 0.304 5.044 4.740 -0.000 0.000 0.266 106 N C -2.341 173.250 175.510 0.134 0.000 1.238 106 N CA -1.837 51.266 53.050 0.088 0.000 0.972 106 N CB 0.033 38.566 38.487 0.077 0.000 1.210 106 N HN 0.149 nan 8.380 nan 0.000 0.547 107 P HA -0.150 nan 4.420 nan 0.000 0.218 107 P C 0.974 178.385 177.300 0.184 0.000 1.148 107 P CA 1.377 64.593 63.100 0.194 0.000 0.822 107 P CB 0.160 31.943 31.700 0.138 0.000 0.784 108 E N -0.288 119.982 120.200 0.116 0.000 2.106 108 E HA -0.216 4.134 4.350 -0.000 0.000 0.192 108 E C 1.934 178.581 176.600 0.078 0.000 0.984 108 E CA 0.971 57.418 56.400 0.078 0.000 0.806 108 E CB -0.202 29.531 29.700 0.054 0.000 0.750 108 E HN 0.249 nan 8.360 nan 0.000 0.458 109 Q N -0.105 119.760 119.800 0.108 0.000 2.083 109 Q HA -0.145 4.195 4.340 -0.000 0.000 0.198 109 Q C 1.903 177.998 176.000 0.157 0.000 0.969 109 Q CA 1.465 57.333 55.803 0.108 0.000 0.838 109 Q CB -0.401 28.403 28.738 0.110 0.000 0.900 109 Q HN 0.525 nan 8.270 nan 0.000 0.436 110 W N 0.665 121.968 121.300 0.006 0.000 2.338 110 W HA -0.221 4.439 4.660 -0.000 0.000 0.304 110 W C 2.190 178.706 176.519 -0.005 0.000 1.212 110 W CA 1.510 58.855 57.345 0.000 0.000 1.264 110 W CB -0.161 29.300 29.460 0.001 0.000 1.142 110 W HN 0.162 nan 8.180 nan 0.000 0.512 111 S N 0.640 116.284 115.700 -0.093 0.000 2.356 111 S HA -0.270 4.200 4.470 -0.000 0.000 0.223 111 S C 1.818 176.306 174.600 -0.187 0.000 1.032 111 S CA 1.874 59.948 58.200 -0.211 0.000 1.005 111 S CB -0.467 62.694 63.200 -0.065 0.000 0.867 111 S HN 0.474 nan 8.310 nan 0.000 0.449 112 Q N -0.076 119.669 119.800 -0.092 0.000 2.124 112 Q HA -0.094 4.246 4.340 -0.000 0.000 0.202 112 Q C 2.226 178.165 176.000 -0.101 0.000 0.977 112 Q CA 1.394 57.152 55.803 -0.074 0.000 0.850 112 Q CB -0.354 28.368 28.738 -0.026 0.000 0.901 112 Q HN 0.497 nan 8.270 nan 0.000 0.429 113 L N 1.412 122.570 121.223 -0.109 0.000 2.046 113 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 113 L C 1.805 178.541 176.870 -0.223 0.000 1.077 113 L CA 1.876 56.647 54.840 -0.116 0.000 0.747 113 L CB -0.215 41.823 42.059 -0.036 0.000 0.896 113 L HN -0.016 nan 8.230 nan 0.000 0.432 114 K N -0.547 119.611 120.400 -0.404 0.000 2.211 114 K HA -0.126 4.194 4.320 -0.000 0.000 0.203 114 K C 1.874 178.335 176.600 -0.231 0.000 1.050 114 K CA 1.413 57.459 56.287 -0.401 0.000 0.945 114 K CB -0.099 32.055 32.500 -0.576 0.000 0.732 114 K HN 0.481 nan 8.250 nan 0.000 0.451 115 E N 0.539 120.627 120.200 -0.188 0.000 2.268 115 E HA -0.122 4.228 4.350 -0.000 0.000 0.195 115 E C 1.550 178.095 176.600 -0.091 0.000 0.995 115 E CA 0.615 56.943 56.400 -0.121 0.000 0.836 115 E CB 0.231 29.874 29.700 -0.095 0.000 0.763 115 E HN 0.233 nan 8.360 nan 0.000 0.491 116 Q N -0.152 119.594 119.800 -0.090 0.000 2.319 116 Q HA 0.111 4.451 4.340 -0.000 0.000 0.202 116 Q C 1.890 177.854 176.000 -0.060 0.000 0.896 116 Q CA 0.056 55.822 55.803 -0.062 0.000 0.942 116 Q CB 0.515 29.224 28.738 -0.048 0.000 1.083 116 Q HN 0.402 nan 8.270 nan 0.000 0.510 117 I N 0.291 120.814 120.570 -0.079 0.000 2.163 117 I HA -0.299 3.871 4.170 -0.000 0.000 0.243 117 I C 2.502 178.592 176.117 -0.046 0.000 1.085 117 I CA 1.242 62.502 61.300 -0.065 0.000 1.347 117 I CB -0.229 37.721 38.000 -0.083 0.000 1.044 117 I HN 0.134 nan 8.210 nan 0.000 0.408 118 S N 0.561 116.233 115.700 -0.047 0.000 2.370 118 S HA -0.233 4.237 4.470 -0.000 0.000 0.226 118 S C 1.704 176.287 174.600 -0.027 0.000 1.033 118 S CA 1.962 60.142 58.200 -0.034 0.000 1.011 118 S CB -0.290 62.889 63.200 -0.034 0.000 0.852 118 S HN 0.379 nan 8.310 nan 0.000 0.457 119 D N 0.937 121.320 120.400 -0.028 0.000 2.178 119 D HA 0.026 4.666 4.640 -0.000 0.000 0.202 119 D C 1.870 178.159 176.300 -0.018 0.000 0.974 119 D CA 0.840 54.827 54.000 -0.022 0.000 0.841 119 D CB -0.343 40.444 40.800 -0.021 0.000 0.953 119 D HN 0.464 nan 8.370 nan 0.000 0.478 120 I N 1.091 121.648 120.570 -0.021 0.000 2.226 120 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 120 I C 1.781 177.891 176.117 -0.012 0.000 1.100 120 I CA 1.043 62.334 61.300 -0.015 0.000 1.374 120 I CB -0.031 37.960 38.000 -0.015 0.000 1.057 120 I HN -0.143 nan 8.210 nan 0.000 0.413 121 D N 0.734 121.124 120.400 -0.015 0.000 2.144 121 D HA -0.166 4.474 4.640 -0.000 0.000 0.200 121 D C 1.745 178.039 176.300 -0.011 0.000 0.978 121 D CA 1.119 55.111 54.000 -0.012 0.000 0.833 121 D CB -0.345 40.446 40.800 -0.015 0.000 0.961 121 D HN 0.290 nan 8.370 nan 0.000 0.470 122 D N 0.570 120.962 120.400 -0.012 0.000 2.117 122 D HA -0.108 4.532 4.640 -0.000 0.000 0.197 122 D C 2.003 178.298 176.300 -0.008 0.000 0.987 122 D CA 1.251 55.244 54.000 -0.010 0.000 0.829 122 D CB -0.277 40.517 40.800 -0.011 0.000 0.961 122 D HN 0.147 nan 8.370 nan 0.000 0.460 123 A N 0.524 123.339 122.820 -0.008 0.000 1.969 123 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 123 A C 2.494 180.075 177.584 -0.005 0.000 1.169 123 A CA 0.889 52.923 52.037 -0.006 0.000 0.635 123 A CB -0.580 18.417 19.000 -0.005 0.000 0.810 123 A HN 0.144 nan 8.150 nan 0.000 0.445 124 V N 0.046 119.958 119.914 -0.005 0.000 2.407 124 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 124 V C 2.513 178.605 176.094 -0.004 0.000 1.055 124 V CA 2.077 64.374 62.300 -0.004 0.000 1.049 124 V CB -0.763 31.058 31.823 -0.004 0.000 0.662 124 V HN 0.526 nan 8.190 nan 0.000 0.455 125 R N -0.050 120.447 120.500 -0.005 0.000 2.237 125 R HA -0.080 4.260 4.340 -0.000 0.000 0.219 125 R C 1.994 178.291 176.300 -0.004 0.000 1.080 125 R CA 0.801 56.898 56.100 -0.005 0.000 0.995 125 R CB -0.146 30.151 30.300 -0.006 0.000 0.875 125 R HN 0.507 nan 8.270 nan 0.000 0.462 126 K N -0.101 120.297 120.400 -0.004 0.000 2.426 126 K HA 0.137 4.457 4.320 -0.000 0.000 0.193 126 K C 0.453 177.051 176.600 -0.003 0.000 1.028 126 K CA 0.317 56.602 56.287 -0.004 0.000 1.047 126 K CB 0.395 32.892 32.500 -0.004 0.000 0.821 126 K HN 0.051 nan 8.250 nan 0.000 0.513 127 L N 0.000 121.221 121.223 -0.003 0.000 2.949 127 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 127 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 127 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 127 L HN 0.000 nan 8.230 nan 0.000 0.502