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 2cz8_1_D DATA FIRST_RESID 2 DATA SEQUENCE GKVYKKVELV GTSEEGLEAA IQAALARARK TLRHLDWFEV KEIRGTIGEA DATA SEQUENCE GVKEYQVVLE VGFRLEET 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.890 174.900 -0.017 0.000 0.946 2 G CA 0.000 45.099 45.100 -0.003 0.000 0.502 3 K N -0.600 119.784 120.400 -0.026 0.000 2.440 3 K HA 0.456 4.777 4.320 0.000 0.000 0.270 3 K C -0.613 175.926 176.600 -0.102 0.000 0.980 3 K CA 0.099 56.321 56.287 -0.107 0.000 0.953 3 K CB 1.199 33.606 32.500 -0.155 0.000 0.925 3 K HN 0.233 nan 8.250 nan 0.000 0.497 4 V N 2.694 122.472 119.914 -0.226 0.000 2.709 4 V HA 0.332 4.452 4.120 0.000 0.000 0.308 4 V C -1.225 174.681 176.094 -0.314 0.000 1.062 4 V CA -0.935 61.289 62.300 -0.127 0.000 0.901 4 V CB 1.112 32.896 31.823 -0.064 0.000 1.003 4 V HN 0.566 nan 8.190 nan 0.000 0.425 5 Y N 2.074 122.367 120.300 -0.011 0.000 2.587 5 Y HA 0.715 5.265 4.550 0.000 0.000 0.337 5 Y C 0.133 175.911 175.900 -0.202 0.000 1.065 5 Y CA -0.945 57.121 58.100 -0.057 0.000 1.126 5 Y CB 1.764 40.319 38.460 0.159 0.000 1.279 5 Y HN 0.519 nan 8.280 nan 0.000 0.489 6 K N 1.228 121.388 120.400 -0.400 0.000 2.375 6 K HA 0.582 4.902 4.320 0.000 0.000 0.249 6 K C -1.709 174.515 176.600 -0.626 0.000 0.942 6 K CA -0.886 55.071 56.287 -0.551 0.000 0.806 6 K CB 1.419 33.465 32.500 -0.757 0.000 1.227 6 K HN 0.659 nan 8.250 nan 0.000 0.430 7 K N 2.193 122.440 120.400 -0.255 0.000 2.376 7 K HA 0.374 4.694 4.320 0.000 0.000 0.257 7 K C -1.471 175.143 176.600 0.024 0.000 0.939 7 K CA -0.867 55.343 56.287 -0.128 0.000 0.809 7 K CB 2.358 34.825 32.500 -0.056 0.000 1.121 7 K HN 0.290 nan 8.250 nan 0.000 0.425 8 V N 2.119 122.109 119.914 0.125 0.000 2.667 8 V HA 0.337 4.457 4.120 0.000 0.000 0.308 8 V C -1.027 175.101 176.094 0.058 0.000 1.048 8 V CA -0.565 61.810 62.300 0.125 0.000 0.928 8 V CB 1.808 33.739 31.823 0.181 0.000 1.004 8 V HN 0.843 nan 8.190 nan 0.000 0.444 9 E N 5.086 125.311 120.200 0.042 0.000 2.133 9 E HA 0.608 4.958 4.350 0.000 0.000 0.274 9 E C -1.533 175.077 176.600 0.016 0.000 0.930 9 E CA -0.484 55.933 56.400 0.028 0.000 0.770 9 E CB 1.263 30.980 29.700 0.029 0.000 1.104 9 E HN 0.681 nan 8.360 nan 0.000 0.403 10 L N 3.247 124.474 121.223 0.007 0.000 2.333 10 L HA 0.594 4.934 4.340 0.000 0.000 0.263 10 L C -0.981 175.885 176.870 -0.007 0.000 1.014 10 L CA -1.344 53.492 54.840 -0.007 0.000 0.820 10 L CB 2.273 44.316 42.059 -0.026 0.000 1.352 10 L HN 0.319 nan 8.230 nan 0.000 0.421 11 V N 0.867 120.775 119.914 -0.010 0.000 2.376 11 V HA 0.523 4.643 4.120 0.000 0.000 0.287 11 V C 0.421 176.506 176.094 -0.015 0.000 1.015 11 V CA -0.539 61.758 62.300 -0.005 0.000 0.834 11 V CB 1.294 33.119 31.823 0.003 0.000 1.001 11 V HN 0.859 nan 8.190 nan 0.000 0.428 12 G N 2.896 111.681 108.800 -0.024 0.000 2.400 12 G HA2 0.646 4.606 3.960 0.000 0.000 0.301 12 G HA3 0.646 4.606 3.960 0.000 0.000 0.301 12 G C -0.043 174.853 174.900 -0.006 0.000 1.154 12 G CA -0.037 45.045 45.100 -0.031 0.000 0.852 12 G HN 0.774 nan 8.290 nan 0.000 0.511 13 T N -2.005 112.549 114.554 0.001 0.000 2.906 13 T HA 0.772 5.122 4.350 0.000 0.000 0.295 13 T C -0.522 174.199 174.700 0.034 0.000 1.075 13 T CA -0.772 61.345 62.100 0.029 0.000 1.005 13 T CB 2.137 71.019 68.868 0.023 0.000 1.136 13 T HN 1.161 nan 8.240 nan 0.000 0.498 14 S N -0.144 115.603 115.700 0.078 0.000 2.558 14 S HA 0.310 4.780 4.470 0.000 0.000 0.277 14 S C -0.091 174.606 174.600 0.161 0.000 1.143 14 S CA -0.619 57.630 58.200 0.081 0.000 0.865 14 S CB 1.687 64.915 63.200 0.046 0.000 1.102 14 S HN 0.831 nan 8.310 nan 0.000 0.454 15 E N 1.268 121.538 120.200 0.117 0.000 2.442 15 E HA 0.011 4.361 4.350 0.000 0.000 0.195 15 E C 0.862 177.587 176.600 0.209 0.000 1.030 15 E CA 0.255 56.737 56.400 0.138 0.000 0.869 15 E CB 0.216 29.952 29.700 0.061 0.000 0.857 15 E HN 0.515 nan 8.360 nan 0.000 0.505 16 E N 0.282 120.567 120.200 0.142 0.000 2.086 16 E HA 0.076 4.426 4.350 0.000 0.000 0.190 16 E C 1.114 177.709 176.600 -0.008 0.000 0.975 16 E CA 0.738 57.185 56.400 0.077 0.000 0.813 16 E CB 0.389 30.099 29.700 0.016 0.000 0.768 16 E HN 0.203 nan 8.360 nan 0.000 0.457 17 G N -0.968 107.733 108.800 -0.165 0.000 2.315 17 G HA2 0.192 4.152 3.960 0.000 0.000 0.294 17 G HA3 0.192 4.152 3.960 0.000 0.000 0.294 17 G C 0.168 174.729 174.900 -0.566 0.000 1.300 17 G CA -0.516 44.195 45.100 -0.650 0.000 0.843 17 G HN 0.024 nan 8.290 nan 0.000 0.527 18 L N -0.245 120.630 121.223 -0.580 0.000 2.017 18 L HA -0.015 4.325 4.340 0.000 0.000 0.208 18 L C 2.826 179.599 176.870 -0.162 0.000 1.073 18 L CA 1.796 56.463 54.840 -0.288 0.000 0.745 18 L CB -0.389 41.548 42.059 -0.204 0.000 0.894 18 L HN 0.660 nan 8.230 nan 0.000 0.432 19 E N 0.415 120.529 120.200 -0.144 0.000 2.085 19 E HA -0.210 4.140 4.350 0.000 0.000 0.194 19 E C 2.267 178.804 176.600 -0.104 0.000 0.994 19 E CA 1.466 57.806 56.400 -0.100 0.000 0.801 19 E CB -0.321 29.336 29.700 -0.072 0.000 0.743 19 E HN 0.455 nan 8.360 nan 0.000 0.453 20 A N 0.841 123.599 122.820 -0.103 0.000 1.933 20 A HA -0.114 4.206 4.320 0.000 0.000 0.218 20 A C 2.342 179.883 177.584 -0.071 0.000 1.175 20 A CA 1.821 53.812 52.037 -0.076 0.000 0.628 20 A CB -0.782 18.184 19.000 -0.058 0.000 0.814 20 A HN 0.296 nan 8.150 nan 0.000 0.444 21 A N -0.067 122.711 122.820 -0.071 0.000 1.898 21 A HA -0.044 4.276 4.320 0.000 0.000 0.216 21 A C 2.114 179.644 177.584 -0.090 0.000 1.181 21 A CA 1.435 53.444 52.037 -0.046 0.000 0.620 21 A CB -0.562 18.435 19.000 -0.004 0.000 0.819 21 A HN 0.490 nan 8.150 nan 0.000 0.442 22 I N -0.433 120.056 120.570 -0.134 0.000 2.179 22 I HA -0.284 3.887 4.170 0.000 0.000 0.242 22 I C 2.699 178.669 176.117 -0.246 0.000 1.088 22 I CA 1.253 62.410 61.300 -0.237 0.000 1.357 22 I CB -0.390 37.417 38.000 -0.321 0.000 1.051 22 I HN 0.361 nan 8.210 nan 0.000 0.409 23 Q N 0.591 120.283 119.800 -0.180 0.000 2.135 23 Q HA -0.191 4.149 4.340 0.000 0.000 0.204 23 Q C 2.446 178.380 176.000 -0.110 0.000 0.981 23 Q CA 1.796 57.515 55.803 -0.141 0.000 0.856 23 Q CB -0.398 28.284 28.738 -0.094 0.000 0.902 23 Q HN 0.593 nan 8.270 nan 0.000 0.425 24 A N 1.144 123.909 122.820 -0.092 0.000 1.902 24 A HA -0.081 4.239 4.320 0.000 0.000 0.217 24 A C 2.356 179.893 177.584 -0.078 0.000 1.181 24 A CA 1.821 53.816 52.037 -0.069 0.000 0.623 24 A CB -0.625 18.346 19.000 -0.048 0.000 0.818 24 A HN 0.373 nan 8.150 nan 0.000 0.443 25 A N -0.202 122.560 122.820 -0.097 0.000 1.902 25 A HA -0.017 4.303 4.320 0.000 0.000 0.217 25 A C 2.152 179.671 177.584 -0.109 0.000 1.181 25 A CA 1.452 53.430 52.037 -0.097 0.000 0.623 25 A CB -0.587 18.349 19.000 -0.106 0.000 0.818 25 A HN 0.472 nan 8.150 nan 0.000 0.443 26 L N -0.887 120.252 121.223 -0.140 0.000 2.093 26 L HA -0.171 4.170 4.340 0.000 0.000 0.208 26 L C 3.072 179.887 176.870 -0.091 0.000 1.085 26 L CA 1.014 55.780 54.840 -0.123 0.000 0.755 26 L CB -0.667 41.304 42.059 -0.147 0.000 0.904 26 L HN 0.448 nan 8.230 nan 0.000 0.435 27 A N 0.255 123.025 122.820 -0.083 0.000 1.933 27 A HA -0.236 4.084 4.320 0.000 0.000 0.218 27 A C 2.373 179.916 177.584 -0.068 0.000 1.175 27 A CA 1.711 53.709 52.037 -0.066 0.000 0.628 27 A CB -0.425 18.541 19.000 -0.056 0.000 0.814 27 A HN 0.262 nan 8.150 nan 0.000 0.444 28 R N 0.214 120.671 120.500 -0.071 0.000 2.092 28 R HA 0.061 4.401 4.340 0.000 0.000 0.231 28 R C 2.122 178.369 176.300 -0.088 0.000 1.119 28 R CA 1.757 57.815 56.100 -0.070 0.000 0.970 28 R CB -0.976 29.287 30.300 -0.061 0.000 0.864 28 R HN 0.373 nan 8.270 nan 0.000 0.440 29 A N 0.492 123.250 122.820 -0.102 0.000 1.940 29 A HA -0.168 4.153 4.320 0.000 0.000 0.219 29 A C 2.229 179.717 177.584 -0.160 0.000 1.176 29 A CA 1.611 53.564 52.037 -0.141 0.000 0.631 29 A CB -0.588 18.327 19.000 -0.143 0.000 0.814 29 A HN 0.394 nan 8.150 nan 0.000 0.446 30 R N -0.038 120.389 120.500 -0.121 0.000 2.152 30 R HA -0.113 4.227 4.340 0.000 0.000 0.232 30 R C 1.851 178.086 176.300 -0.109 0.000 1.117 30 R CA 1.492 57.524 56.100 -0.112 0.000 0.981 30 R CB -0.171 30.083 30.300 -0.077 0.000 0.870 30 R HN 0.525 nan 8.270 nan 0.000 0.451 31 K N -0.912 119.429 120.400 -0.097 0.000 2.147 31 K HA -0.085 4.235 4.320 0.000 0.000 0.205 31 K C 1.471 178.014 176.600 -0.094 0.000 1.049 31 K CA 1.813 58.050 56.287 -0.083 0.000 0.936 31 K CB 0.187 32.646 32.500 -0.068 0.000 0.722 31 K HN 0.364 nan 8.250 nan 0.000 0.446 32 T N -2.883 111.598 114.554 -0.122 0.000 3.058 32 T HA 0.301 4.651 4.350 0.000 0.000 0.278 32 T C 0.456 175.046 174.700 -0.184 0.000 0.974 32 T CA -0.439 61.585 62.100 -0.127 0.000 0.893 32 T CB 0.165 68.971 68.868 -0.104 0.000 1.138 32 T HN -0.132 nan 8.240 nan 0.000 0.529 33 L N 1.199 122.269 121.223 -0.256 0.000 2.322 33 L HA 0.771 5.111 4.340 0.000 0.000 0.269 33 L C -0.093 176.581 176.870 -0.327 0.000 1.012 33 L CA -1.455 53.145 54.840 -0.400 0.000 0.815 33 L CB 1.641 43.278 42.059 -0.702 0.000 1.295 33 L HN -0.071 nan 8.230 nan 0.000 0.438 34 R N -0.033 120.266 120.500 -0.335 0.000 2.854 34 R HA 0.396 4.736 4.340 0.000 0.000 0.271 34 R C -0.661 175.516 176.300 -0.206 0.000 0.996 34 R CA -0.972 54.907 56.100 -0.368 0.000 0.961 34 R CB 1.248 31.217 30.300 -0.552 0.000 1.182 34 R HN 0.687 nan 8.270 nan 0.000 0.479 35 H N 0.072 119.185 119.070 0.072 0.000 2.770 35 H HA -0.161 4.395 4.556 0.000 0.000 0.309 35 H C -0.266 175.189 175.328 0.212 0.000 1.206 35 H CA 0.266 56.400 56.048 0.143 0.000 1.147 35 H CB -1.902 27.959 29.762 0.166 0.000 1.422 35 H HN 0.350 nan 8.280 nan 0.000 0.420 36 L N 1.059 122.399 121.223 0.196 0.000 2.462 36 L HA 0.004 4.344 4.340 0.000 0.000 0.272 36 L C 1.257 178.271 176.870 0.241 0.000 1.166 36 L CA 0.478 55.431 54.840 0.188 0.000 0.880 36 L CB 0.477 42.574 42.059 0.064 0.000 1.142 36 L HN 0.149 nan 8.230 nan 0.000 0.473 37 D N 1.798 122.373 120.400 0.292 0.000 2.626 37 D HA 0.097 4.737 4.640 0.000 0.000 0.274 37 D C -0.180 176.370 176.300 0.416 0.000 1.045 37 D CA 0.560 54.784 54.000 0.374 0.000 0.925 37 D CB 0.587 41.717 40.800 0.548 0.000 1.260 37 D HN 0.569 nan 8.370 nan 0.000 0.490 38 W N 0.958 122.336 121.300 0.130 0.000 3.025 38 W HA 0.573 5.233 4.660 0.000 0.000 0.343 38 W C -1.875 174.736 176.519 0.153 0.000 1.246 38 W CA -1.404 55.973 57.345 0.053 0.000 1.178 38 W CB 0.408 29.822 29.460 -0.077 0.000 1.463 38 W HN -0.177 nan 8.180 nan 0.000 0.578 39 F N -0.117 119.874 119.950 0.068 0.000 2.613 39 F HA 0.838 5.365 4.527 0.000 0.000 0.314 39 F C -1.175 174.709 175.800 0.141 0.000 1.075 39 F CA -1.665 56.303 58.000 -0.054 0.000 0.945 39 F CB 2.101 41.085 39.000 -0.027 0.000 1.310 39 F HN 0.472 nan 8.300 nan 0.000 0.467 40 E N 1.567 121.927 120.200 0.268 0.000 2.263 40 E HA 0.487 4.838 4.350 0.000 0.000 0.268 40 E C -1.534 175.210 176.600 0.239 0.000 0.884 40 E CA -1.130 55.395 56.400 0.207 0.000 0.766 40 E CB 2.878 32.696 29.700 0.197 0.000 1.196 40 E HN 0.545 nan 8.360 nan 0.000 0.416 41 V N 4.478 124.530 119.914 0.229 0.000 2.508 41 V HA 0.032 4.153 4.120 0.000 0.000 0.281 41 V C 0.900 177.062 176.094 0.113 0.000 1.041 41 V CA 0.017 62.423 62.300 0.177 0.000 1.016 41 V CB 0.907 32.831 31.823 0.168 0.000 0.984 41 V HN 0.644 nan 8.190 nan 0.000 0.478 42 K N 3.077 123.531 120.400 0.091 0.000 2.244 42 K HA 0.270 4.590 4.320 0.000 0.000 0.200 42 K C 0.307 176.941 176.600 0.056 0.000 1.052 42 K CA 0.682 57.010 56.287 0.068 0.000 0.980 42 K CB 0.513 33.049 32.500 0.060 0.000 0.838 42 K HN 0.815 nan 8.250 nan 0.000 0.481 43 E N -0.066 120.167 120.200 0.056 0.000 2.392 43 E HA 0.462 4.812 4.350 0.000 0.000 0.279 43 E C -0.992 175.639 176.600 0.053 0.000 0.964 43 E CA -0.470 55.959 56.400 0.048 0.000 0.777 43 E CB 2.495 32.219 29.700 0.039 0.000 1.249 43 E HN -0.120 nan 8.360 nan 0.000 0.449 44 I N 2.389 122.991 120.570 0.055 0.000 2.447 44 I HA 0.494 4.664 4.170 0.000 0.000 0.287 44 I C -0.158 175.997 176.117 0.063 0.000 1.023 44 I CA -0.526 60.815 61.300 0.068 0.000 1.083 44 I CB 1.112 39.158 38.000 0.077 0.000 1.245 44 I HN 0.535 nan 8.210 nan 0.000 0.434 45 R N 4.406 124.944 120.500 0.064 0.000 2.929 45 R HA 0.964 5.304 4.340 0.000 0.000 0.259 45 R C -0.776 175.542 176.300 0.029 0.000 1.141 45 R CA -1.110 55.014 56.100 0.040 0.000 0.991 45 R CB 1.978 32.292 30.300 0.024 0.000 1.287 45 R HN 0.641 nan 8.270 nan 0.000 0.450 46 G N -0.293 108.499 108.800 -0.013 0.000 2.322 46 G HA2 0.373 4.333 3.960 0.000 0.000 0.295 46 G HA3 0.373 4.333 3.960 0.000 0.000 0.295 46 G C -1.320 173.535 174.900 -0.074 0.000 1.369 46 G CA -0.269 44.795 45.100 -0.059 0.000 0.821 46 G HN 0.815 nan 8.290 nan 0.000 0.536 47 T N -1.636 112.859 114.554 -0.098 0.000 2.945 47 T HA 0.787 5.137 4.350 0.000 0.000 0.286 47 T C -0.059 174.577 174.700 -0.106 0.000 1.025 47 T CA -0.690 61.362 62.100 -0.080 0.000 1.039 47 T CB 1.690 70.522 68.868 -0.060 0.000 1.068 47 T HN 0.566 nan 8.240 nan 0.000 0.497 48 I N 0.878 121.402 120.570 -0.076 0.000 2.441 48 I HA 0.664 4.834 4.170 0.000 0.000 0.295 48 I C 0.726 176.809 176.117 -0.057 0.000 0.994 48 I CA -0.847 60.408 61.300 -0.075 0.000 1.144 48 I CB 1.928 39.894 38.000 -0.056 0.000 1.314 48 I HN 0.966 nan 8.210 nan 0.000 0.445 49 G N 3.003 111.769 108.800 -0.057 0.000 3.140 49 G HA2 0.340 4.300 3.960 0.000 0.000 0.271 49 G HA3 0.340 4.300 3.960 0.000 0.000 0.271 49 G C 0.139 175.020 174.900 -0.032 0.000 1.370 49 G CA -0.315 44.760 45.100 -0.041 0.000 1.014 49 G HN 0.650 nan 8.290 nan 0.000 0.541 50 E N -0.571 119.615 120.200 -0.024 0.000 2.267 50 E HA -0.075 4.275 4.350 0.000 0.000 0.197 50 E C 1.811 178.401 176.600 -0.017 0.000 0.998 50 E CA 1.092 57.481 56.400 -0.018 0.000 0.830 50 E CB 0.054 29.746 29.700 -0.013 0.000 0.751 50 E HN 0.377 nan 8.360 nan 0.000 0.491 51 A N 0.261 123.070 122.820 -0.020 0.000 2.574 51 A HA 0.526 4.846 4.320 0.000 0.000 0.283 51 A C 0.812 178.383 177.584 -0.021 0.000 1.270 51 A CA 0.412 52.440 52.037 -0.015 0.000 0.945 51 A CB 0.122 19.117 19.000 -0.009 0.000 1.127 51 A HN 0.264 nan 8.150 nan 0.000 0.522 52 G N -0.942 107.838 108.800 -0.033 0.000 2.601 52 G HA2 -0.111 3.849 3.960 0.000 0.000 0.224 52 G HA3 -0.111 3.849 3.960 0.000 0.000 0.224 52 G C -0.084 174.763 174.900 -0.088 0.000 1.171 52 G CA -0.353 44.720 45.100 -0.046 0.000 1.009 52 G HN 0.843 nan 8.290 nan 0.000 0.589 53 V N 2.319 122.151 119.914 -0.137 0.000 2.599 53 V HA 0.345 4.465 4.120 0.000 0.000 0.300 53 V C 1.559 177.521 176.094 -0.220 0.000 1.034 53 V CA 1.782 63.916 62.300 -0.277 0.000 1.115 53 V CB 1.227 32.689 31.823 -0.602 0.000 0.934 53 V HN 0.993 nan 8.190 nan 0.000 0.485 54 K N 4.119 124.400 120.400 -0.198 0.000 2.157 54 K HA 0.154 4.474 4.320 0.000 0.000 0.207 54 K C 0.722 177.246 176.600 -0.127 0.000 1.030 54 K CA 0.880 57.094 56.287 -0.120 0.000 0.965 54 K CB 0.228 32.679 32.500 -0.082 0.000 0.877 54 K HN 0.741 nan 8.250 nan 0.000 0.460 55 E N -0.139 119.969 120.200 -0.153 0.000 2.224 55 E HA 0.183 4.533 4.350 0.000 0.000 0.265 55 E C -1.398 175.121 176.600 -0.135 0.000 0.878 55 E CA -0.742 55.603 56.400 -0.091 0.000 0.759 55 E CB 0.713 30.392 29.700 -0.035 0.000 1.164 55 E HN 0.113 nan 8.360 nan 0.000 0.414 56 Y N 2.290 122.585 120.300 -0.008 0.000 2.319 56 Y HA 0.188 4.738 4.550 0.000 0.000 0.328 56 Y C 0.230 176.123 175.900 -0.010 0.000 1.133 56 Y CA 0.078 58.174 58.100 -0.007 0.000 1.265 56 Y CB 1.245 39.701 38.460 -0.008 0.000 1.218 56 Y HN 0.377 nan 8.280 nan 0.000 0.508 57 Q N 2.535 122.418 119.800 0.139 0.000 2.290 57 Q HA 0.515 4.855 4.340 0.000 0.000 0.269 57 Q C -1.544 174.498 176.000 0.070 0.000 1.016 57 Q CA -0.763 55.085 55.803 0.074 0.000 0.754 57 Q CB 2.391 31.151 28.738 0.037 0.000 1.247 57 Q HN 0.389 nan 8.270 nan 0.000 0.451 58 V N 3.151 123.093 119.914 0.047 0.000 2.357 58 V HA 0.295 4.415 4.120 0.000 0.000 0.284 58 V C -0.077 176.030 176.094 0.021 0.000 1.018 58 V CA -0.771 61.550 62.300 0.035 0.000 0.841 58 V CB 1.581 33.411 31.823 0.013 0.000 0.991 58 V HN 0.529 nan 8.190 nan 0.000 0.437 59 V N 7.311 127.245 119.914 0.033 0.000 2.461 59 V HA 0.511 4.632 4.120 0.000 0.000 0.275 59 V C -0.116 176.005 176.094 0.044 0.000 1.047 59 V CA -0.213 62.105 62.300 0.031 0.000 0.955 59 V CB 0.944 32.787 31.823 0.034 0.000 0.988 59 V HN 0.766 nan 8.190 nan 0.000 0.471 60 L N 2.728 123.974 121.223 0.038 0.000 2.415 60 L HA 0.817 5.157 4.340 0.000 0.000 0.256 60 L C -0.673 176.230 176.870 0.056 0.000 1.010 60 L CA -0.802 54.080 54.840 0.069 0.000 0.826 60 L CB 1.839 43.947 42.059 0.080 0.000 1.405 60 L HN 0.276 nan 8.230 nan 0.000 0.410 61 E N 1.067 121.311 120.200 0.074 0.000 2.175 61 E HA 0.597 4.947 4.350 0.000 0.000 0.278 61 E C -1.172 175.412 176.600 -0.027 0.000 0.969 61 E CA -0.542 55.874 56.400 0.028 0.000 0.796 61 E CB 2.526 32.251 29.700 0.042 0.000 1.104 61 E HN 0.521 nan 8.360 nan 0.000 0.395 62 V N 2.022 121.895 119.914 -0.069 0.000 2.384 62 V HA 0.499 4.619 4.120 0.000 0.000 0.287 62 V C 0.456 176.386 176.094 -0.273 0.000 1.020 62 V CA -0.794 61.427 62.300 -0.132 0.000 0.850 62 V CB 1.791 33.603 31.823 -0.017 0.000 0.987 62 V HN 0.696 nan 8.190 nan 0.000 0.436 63 G N 4.530 112.809 108.800 -0.869 0.000 2.343 63 G HA2 0.742 4.702 3.960 0.000 0.000 0.319 63 G HA3 0.742 4.702 3.960 0.000 0.000 0.319 63 G C -1.030 173.608 174.900 -0.437 0.000 1.126 63 G CA -0.354 43.964 45.100 -1.305 0.000 0.889 63 G HN 0.702 nan 8.290 nan 0.000 0.457 64 F N 0.078 119.937 119.950 -0.151 0.000 2.613 64 F HA 0.715 5.242 4.527 0.000 0.000 0.310 64 F C -0.291 175.682 175.800 0.289 0.000 1.085 64 F CA -1.722 56.355 58.000 0.129 0.000 0.945 64 F CB 1.710 40.740 39.000 0.050 0.000 1.298 64 F HN 0.507 nan 8.300 nan 0.000 0.455 65 R N 2.665 123.409 120.500 0.407 0.000 2.390 65 R HA 0.556 4.896 4.340 0.000 0.000 0.291 65 R C -1.130 175.218 176.300 0.079 0.000 1.070 65 R CA -0.476 55.612 56.100 -0.020 0.000 1.014 65 R CB 0.703 30.918 30.300 -0.143 0.000 1.007 65 R HN 0.882 nan 8.270 nan 0.000 0.466 66 L N 2.922 124.077 121.223 -0.112 0.000 2.357 66 L HA 0.265 4.605 4.340 0.000 0.000 0.273 66 L C 0.637 177.499 176.870 -0.012 0.000 1.080 66 L CA -0.370 54.479 54.840 0.014 0.000 0.803 66 L CB 1.329 43.359 42.059 -0.049 0.000 1.174 66 L HN 0.688 nan 8.230 nan 0.000 0.443 67 E N 2.216 122.458 120.200 0.071 0.000 2.413 67 E HA -0.037 4.313 4.350 0.000 0.000 0.263 67 E C -0.246 176.346 176.600 -0.014 0.000 1.015 67 E CA -0.255 56.167 56.400 0.037 0.000 0.916 67 E CB 0.738 30.489 29.700 0.086 0.000 0.947 67 E HN 0.502 nan 8.360 nan 0.000 0.440 68 E N 2.557 122.737 120.200 -0.034 0.000 2.392 68 E HA 0.005 4.356 4.350 0.000 0.000 0.264 68 E C -0.365 176.226 176.600 -0.014 0.000 1.024 68 E CA -0.329 56.050 56.400 -0.036 0.000 0.903 68 E CB 0.667 30.343 29.700 -0.039 0.000 0.963 68 E HN 0.521 nan 8.360 nan 0.000 0.432 69 T N 0.000 114.545 114.554 -0.015 0.000 0.000 69 T HA 0.000 4.350 4.350 0.000 0.000 0.000 69 T CA 0.000 62.096 62.100 -0.006 0.000 0.000 69 T CB 0.000 68.864 68.868 -0.007 0.000 0.000 69 T HN 0.000 nan 8.240 nan 0.000 0.000