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 2ux9_1_C DATA FIRST_RESID 2 DATA SEQUENCE GKVYKKVELV GTSEEGLEAA IQAALARARK TLRHLDWFEV KEIRGTIGEA DATA SEQUENCE GVKEYQVVLE VGFALEET 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 3.959 3.960 -0.002 0.000 0.244 2 G C 0.000 174.876 174.900 -0.040 0.000 0.946 2 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 3 K N -0.477 119.886 120.400 -0.062 0.000 2.518 3 K HA 0.329 4.648 4.320 -0.002 0.000 0.276 3 K C -0.475 176.015 176.600 -0.184 0.000 0.974 3 K CA 0.340 56.525 56.287 -0.170 0.000 0.986 3 K CB 0.911 33.264 32.500 -0.244 0.000 0.901 3 K HN 0.234 nan 8.250 nan 0.000 0.497 4 V N 3.825 123.569 119.914 -0.284 0.000 2.604 4 V HA 0.327 4.445 4.120 -0.002 0.000 0.305 4 V C -1.037 174.856 176.094 -0.335 0.000 1.043 4 V CA -0.888 61.305 62.300 -0.178 0.000 0.888 4 V CB 1.068 32.836 31.823 -0.091 0.000 0.995 4 V HN 0.565 nan 8.190 nan 0.000 0.429 5 Y N 2.288 122.574 120.300 -0.025 0.000 2.487 5 Y HA 0.653 5.202 4.550 -0.002 0.000 0.337 5 Y C 0.151 175.933 175.900 -0.198 0.000 1.076 5 Y CA -0.797 57.262 58.100 -0.068 0.000 1.115 5 Y CB 1.858 40.413 38.460 0.158 0.000 1.235 5 Y HN 0.504 nan 8.280 nan 0.000 0.468 6 K N 1.864 122.044 120.400 -0.367 0.000 2.207 6 K HA 0.509 4.828 4.320 -0.002 0.000 0.255 6 K C -1.503 174.834 176.600 -0.439 0.000 0.941 6 K CA -0.796 55.211 56.287 -0.466 0.000 0.825 6 K CB 1.031 33.108 32.500 -0.705 0.000 1.119 6 K HN 0.608 nan 8.250 nan 0.000 0.430 7 K N 2.561 122.859 120.400 -0.171 0.000 2.244 7 K HA 0.375 4.693 4.320 -0.002 0.000 0.260 7 K C -0.964 175.643 176.600 0.010 0.000 0.951 7 K CA -1.002 55.225 56.287 -0.100 0.000 0.826 7 K CB 1.919 34.390 32.500 -0.048 0.000 1.108 7 K HN 0.445 nan 8.250 nan 0.000 0.433 8 V N -0.989 118.971 119.914 0.076 0.000 2.769 8 V HA 0.472 4.591 4.120 -0.002 0.000 0.312 8 V C -0.640 175.477 176.094 0.039 0.000 1.061 8 V CA -0.921 61.430 62.300 0.086 0.000 0.931 8 V CB 1.811 33.721 31.823 0.145 0.000 1.010 8 V HN 0.830 nan 8.190 nan 0.000 0.433 9 E N 2.946 123.164 120.200 0.030 0.000 2.109 9 E HA 0.648 4.997 4.350 -0.002 0.000 0.278 9 E C -1.318 175.288 176.600 0.011 0.000 0.954 9 E CA -0.552 55.860 56.400 0.020 0.000 0.779 9 E CB 1.313 31.026 29.700 0.023 0.000 1.093 9 E HN 0.768 nan 8.360 nan 0.000 0.401 10 L N 3.183 124.407 121.223 0.001 0.000 2.323 10 L HA 0.602 4.941 4.340 -0.002 0.000 0.265 10 L C -0.846 176.018 176.870 -0.010 0.000 1.012 10 L CA -1.334 53.499 54.840 -0.011 0.000 0.820 10 L CB 2.141 44.183 42.059 -0.030 0.000 1.334 10 L HN 0.297 nan 8.230 nan 0.000 0.427 11 V N 0.623 120.530 119.914 -0.012 0.000 2.376 11 V HA 0.512 4.631 4.120 -0.002 0.000 0.287 11 V C 0.394 176.477 176.094 -0.018 0.000 1.015 11 V CA -0.583 61.712 62.300 -0.009 0.000 0.834 11 V CB 1.301 33.125 31.823 0.000 0.000 1.001 11 V HN 0.860 nan 8.190 nan 0.000 0.428 12 G N 2.815 111.599 108.800 -0.027 0.000 2.395 12 G HA2 0.629 4.588 3.960 -0.002 0.000 0.283 12 G HA3 0.629 4.588 3.960 -0.002 0.000 0.283 12 G C -0.022 174.875 174.900 -0.006 0.000 1.178 12 G CA -0.039 45.042 45.100 -0.032 0.000 0.837 12 G HN 0.795 nan 8.290 nan 0.000 0.518 13 T N -1.886 112.668 114.554 0.001 0.000 2.907 13 T HA 0.759 5.108 4.350 -0.002 0.000 0.292 13 T C -0.511 174.209 174.700 0.035 0.000 1.043 13 T CA -0.807 61.310 62.100 0.028 0.000 1.003 13 T CB 2.135 71.014 68.868 0.019 0.000 1.084 13 T HN 0.987 nan 8.240 nan 0.000 0.483 14 S N 0.096 115.844 115.700 0.079 0.000 2.543 14 S HA 0.317 4.786 4.470 -0.002 0.000 0.274 14 S C 0.187 174.882 174.600 0.160 0.000 1.149 14 S CA -0.647 57.604 58.200 0.086 0.000 0.866 14 S CB 1.761 64.995 63.200 0.056 0.000 1.111 14 S HN 0.823 nan 8.310 nan 0.000 0.457 15 E N 1.573 121.840 120.200 0.111 0.000 2.358 15 E HA -0.039 4.310 4.350 -0.002 0.000 0.195 15 E C 0.984 177.712 176.600 0.213 0.000 1.010 15 E CA 0.654 57.129 56.400 0.125 0.000 0.856 15 E CB 0.205 29.938 29.700 0.054 0.000 0.795 15 E HN 0.673 nan 8.360 nan 0.000 0.504 16 E N 0.208 120.502 120.200 0.156 0.000 2.086 16 E HA 0.102 4.451 4.350 -0.002 0.000 0.190 16 E C 0.978 177.590 176.600 0.020 0.000 0.975 16 E CA 0.560 57.015 56.400 0.091 0.000 0.813 16 E CB 0.473 30.187 29.700 0.024 0.000 0.768 16 E HN 0.155 nan 8.360 nan 0.000 0.457 17 G N -0.773 107.949 108.800 -0.130 0.000 2.317 17 G HA2 0.121 4.080 3.960 -0.002 0.000 0.293 17 G HA3 0.121 4.080 3.960 -0.002 0.000 0.293 17 G C -0.132 174.456 174.900 -0.519 0.000 1.287 17 G CA -0.824 43.905 45.100 -0.619 0.000 0.850 17 G HN -0.000 nan 8.290 nan 0.000 0.515 18 L N -0.252 120.660 121.223 -0.518 0.000 2.044 18 L HA 0.064 4.403 4.340 -0.002 0.000 0.205 18 L C 2.797 179.578 176.870 -0.149 0.000 1.075 18 L CA 1.517 56.194 54.840 -0.271 0.000 0.747 18 L CB -0.348 41.588 42.059 -0.204 0.000 0.903 18 L HN 0.620 nan 8.230 nan 0.000 0.435 19 E N 0.573 120.693 120.200 -0.134 0.000 2.077 19 E HA -0.196 4.153 4.350 -0.002 0.000 0.193 19 E C 2.268 178.811 176.600 -0.095 0.000 0.989 19 E CA 1.421 57.766 56.400 -0.092 0.000 0.800 19 E CB -0.330 29.330 29.700 -0.066 0.000 0.746 19 E HN 0.437 nan 8.360 nan 0.000 0.452 20 A N 0.854 123.619 122.820 -0.093 0.000 1.933 20 A HA -0.086 4.233 4.320 -0.002 0.000 0.218 20 A C 2.337 179.884 177.584 -0.062 0.000 1.175 20 A CA 1.788 53.785 52.037 -0.067 0.000 0.628 20 A CB -0.755 18.217 19.000 -0.047 0.000 0.814 20 A HN 0.290 nan 8.150 nan 0.000 0.444 21 A N -0.047 122.737 122.820 -0.060 0.000 1.898 21 A HA -0.033 4.286 4.320 -0.002 0.000 0.216 21 A C 2.103 179.637 177.584 -0.083 0.000 1.181 21 A CA 1.403 53.417 52.037 -0.039 0.000 0.620 21 A CB -0.569 18.433 19.000 0.004 0.000 0.819 21 A HN 0.482 nan 8.150 nan 0.000 0.442 22 I N -0.387 120.108 120.570 -0.126 0.000 2.163 22 I HA -0.295 3.874 4.170 -0.002 0.000 0.243 22 I C 2.708 178.688 176.117 -0.228 0.000 1.085 22 I CA 1.308 62.473 61.300 -0.225 0.000 1.347 22 I CB -0.358 37.456 38.000 -0.310 0.000 1.044 22 I HN 0.355 nan 8.210 nan 0.000 0.408 23 Q N 0.517 120.217 119.800 -0.167 0.000 2.124 23 Q HA -0.168 4.171 4.340 -0.002 0.000 0.202 23 Q C 2.456 178.393 176.000 -0.104 0.000 0.977 23 Q CA 1.728 57.452 55.803 -0.132 0.000 0.850 23 Q CB -0.368 28.317 28.738 -0.088 0.000 0.901 23 Q HN 0.594 nan 8.270 nan 0.000 0.429 24 A N 1.172 123.941 122.820 -0.086 0.000 1.902 24 A HA -0.087 4.232 4.320 -0.002 0.000 0.217 24 A C 2.357 179.896 177.584 -0.075 0.000 1.181 24 A CA 1.808 53.806 52.037 -0.065 0.000 0.623 24 A CB -0.629 18.344 19.000 -0.045 0.000 0.818 24 A HN 0.369 nan 8.150 nan 0.000 0.443 25 A N -0.221 122.543 122.820 -0.093 0.000 1.902 25 A HA -0.037 4.282 4.320 -0.002 0.000 0.217 25 A C 2.157 179.677 177.584 -0.107 0.000 1.181 25 A CA 1.513 53.492 52.037 -0.095 0.000 0.623 25 A CB -0.586 18.351 19.000 -0.106 0.000 0.818 25 A HN 0.475 nan 8.150 nan 0.000 0.443 26 L N -0.988 120.154 121.223 -0.135 0.000 2.109 26 L HA -0.132 4.207 4.340 -0.002 0.000 0.207 26 L C 3.060 179.876 176.870 -0.090 0.000 1.086 26 L CA 0.884 55.651 54.840 -0.122 0.000 0.760 26 L CB -0.607 41.363 42.059 -0.148 0.000 0.910 26 L HN 0.443 nan 8.230 nan 0.000 0.437 27 A N 0.430 123.202 122.820 -0.081 0.000 1.902 27 A HA -0.242 4.077 4.320 -0.002 0.000 0.217 27 A C 2.368 179.913 177.584 -0.064 0.000 1.181 27 A CA 1.794 53.792 52.037 -0.064 0.000 0.623 27 A CB -0.425 18.542 19.000 -0.055 0.000 0.818 27 A HN 0.286 nan 8.150 nan 0.000 0.443 28 R N 0.291 120.751 120.500 -0.066 0.000 2.075 28 R HA 0.047 4.386 4.340 -0.002 0.000 0.232 28 R C 2.126 178.378 176.300 -0.080 0.000 1.126 28 R CA 1.912 57.973 56.100 -0.064 0.000 0.963 28 R CB -1.036 29.230 30.300 -0.057 0.000 0.858 28 R HN 0.354 nan 8.270 nan 0.000 0.435 29 A N 1.599 124.363 122.820 -0.093 0.000 1.908 29 A HA -0.223 4.096 4.320 -0.002 0.000 0.218 29 A C 2.086 179.587 177.584 -0.138 0.000 1.181 29 A CA 1.919 53.882 52.037 -0.123 0.000 0.627 29 A CB -0.652 18.271 19.000 -0.128 0.000 0.818 29 A HN 0.584 nan 8.150 nan 0.000 0.445 30 R N -0.289 120.146 120.500 -0.109 0.000 2.280 30 R HA 0.038 4.377 4.340 -0.002 0.000 0.207 30 R C 1.572 177.816 176.300 -0.093 0.000 1.043 30 R CA 1.257 57.295 56.100 -0.103 0.000 1.006 30 R CB -0.307 29.947 30.300 -0.077 0.000 0.885 30 R HN 0.421 nan 8.270 nan 0.000 0.467 31 K N 0.698 121.048 120.400 -0.083 0.000 2.147 31 K HA -0.081 4.238 4.320 -0.002 0.000 0.205 31 K C 1.389 177.943 176.600 -0.077 0.000 1.049 31 K CA 2.014 58.259 56.287 -0.070 0.000 0.936 31 K CB 0.125 32.590 32.500 -0.058 0.000 0.722 31 K HN 0.498 nan 8.250 nan 0.000 0.446 32 T N -2.913 111.581 114.554 -0.100 0.000 2.969 32 T HA 0.265 4.614 4.350 -0.002 0.000 0.258 32 T C 0.471 175.083 174.700 -0.148 0.000 0.962 32 T CA -0.420 61.618 62.100 -0.103 0.000 0.903 32 T CB 0.238 69.052 68.868 -0.090 0.000 1.177 32 T HN -0.122 nan 8.240 nan 0.000 0.511 33 L N 1.808 122.903 121.223 -0.212 0.000 2.329 33 L HA 0.660 4.998 4.340 -0.002 0.000 0.279 33 L C -0.093 176.627 176.870 -0.249 0.000 1.014 33 L CA -1.153 53.485 54.840 -0.338 0.000 0.814 33 L CB 2.025 43.717 42.059 -0.613 0.000 1.257 33 L HN -0.010 nan 8.230 nan 0.000 0.424 34 R N 1.332 121.721 120.500 -0.185 0.000 2.720 34 R HA 0.469 4.808 4.340 -0.002 0.000 0.272 34 R C -0.467 175.827 176.300 -0.010 0.000 0.991 34 R CA -0.942 55.061 56.100 -0.161 0.000 1.010 34 R CB 1.022 31.226 30.300 -0.159 0.000 1.141 34 R HN 0.625 nan 8.270 nan 0.000 0.494 35 H N 0.011 119.127 119.070 0.076 0.000 2.839 35 H HA -0.154 4.401 4.556 -0.002 0.000 0.298 35 H C -0.559 174.902 175.328 0.220 0.000 1.224 35 H CA 0.293 56.432 56.048 0.151 0.000 1.144 35 H CB -1.621 28.245 29.762 0.172 0.000 1.372 35 H HN 0.435 nan 8.280 nan 0.000 0.408 36 L N 1.122 122.454 121.223 0.180 0.000 2.462 36 L HA -0.008 4.331 4.340 -0.002 0.000 0.272 36 L C 1.254 178.259 176.870 0.225 0.000 1.166 36 L CA 0.559 55.505 54.840 0.177 0.000 0.880 36 L CB 0.457 42.546 42.059 0.049 0.000 1.142 36 L HN 0.132 nan 8.230 nan 0.000 0.473 37 D N 1.570 122.138 120.400 0.279 0.000 2.766 37 D HA 0.104 4.743 4.640 -0.002 0.000 0.284 37 D C -0.292 176.255 176.300 0.411 0.000 1.050 37 D CA 0.501 54.723 54.000 0.371 0.000 0.945 37 D CB 0.543 41.676 40.800 0.555 0.000 1.272 37 D HN 0.544 nan 8.370 nan 0.000 0.482 38 W N 0.984 122.353 121.300 0.116 0.000 3.075 38 W HA 0.590 5.249 4.660 -0.001 0.000 0.334 38 W C -1.807 174.800 176.519 0.148 0.000 1.243 38 W CA -1.401 55.972 57.345 0.047 0.000 1.170 38 W CB 0.434 29.846 29.460 -0.079 0.000 1.452 38 W HN -0.166 nan 8.180 nan 0.000 0.572 39 F N 0.012 119.984 119.950 0.036 0.000 2.613 39 F HA 0.832 5.358 4.527 -0.001 0.000 0.314 39 F C -1.082 174.785 175.800 0.112 0.000 1.075 39 F CA -1.638 56.317 58.000 -0.075 0.000 0.945 39 F CB 2.121 41.096 39.000 -0.042 0.000 1.310 39 F HN 0.467 nan 8.300 nan 0.000 0.467 40 E N 1.654 121.993 120.200 0.232 0.000 2.241 40 E HA 0.456 4.805 4.350 -0.002 0.000 0.263 40 E C -1.474 175.259 176.600 0.222 0.000 0.882 40 E CA -1.088 55.422 56.400 0.183 0.000 0.769 40 E CB 2.723 32.528 29.700 0.176 0.000 1.185 40 E HN 0.540 nan 8.360 nan 0.000 0.415 41 V N 4.595 124.643 119.914 0.223 0.000 2.470 41 V HA 0.006 4.125 4.120 -0.002 0.000 0.276 41 V C 1.018 177.175 176.094 0.106 0.000 1.040 41 V CA 0.102 62.504 62.300 0.170 0.000 1.008 41 V CB 0.774 32.695 31.823 0.163 0.000 0.990 41 V HN 0.649 nan 8.190 nan 0.000 0.477 42 K N 3.016 123.466 120.400 0.084 0.000 2.214 42 K HA 0.283 4.602 4.320 -0.002 0.000 0.201 42 K C 0.392 177.024 176.600 0.052 0.000 1.049 42 K CA 0.720 57.044 56.287 0.063 0.000 0.978 42 K CB 0.533 33.065 32.500 0.054 0.000 0.842 42 K HN 0.749 nan 8.250 nan 0.000 0.474 43 E N 0.058 120.289 120.200 0.052 0.000 2.390 43 E HA 0.429 4.777 4.350 -0.002 0.000 0.277 43 E C -0.981 175.649 176.600 0.050 0.000 0.939 43 E CA -0.481 55.946 56.400 0.045 0.000 0.769 43 E CB 2.601 32.323 29.700 0.037 0.000 1.251 43 E HN -0.088 nan 8.360 nan 0.000 0.450 44 I N 2.169 122.771 120.570 0.052 0.000 2.418 44 I HA 0.471 4.640 4.170 -0.002 0.000 0.287 44 I C -0.162 175.992 176.117 0.061 0.000 1.008 44 I CA -0.416 60.922 61.300 0.065 0.000 1.104 44 I CB 1.261 39.306 38.000 0.074 0.000 1.264 44 I HN 0.298 nan 8.210 nan 0.000 0.438 45 R N 3.480 124.016 120.500 0.060 0.000 2.885 45 R HA 0.934 5.273 4.340 -0.002 0.000 0.260 45 R C -0.572 175.747 176.300 0.031 0.000 1.107 45 R CA -1.222 54.901 56.100 0.038 0.000 0.978 45 R CB 2.232 32.546 30.300 0.023 0.000 1.227 45 R HN 0.747 nan 8.270 nan 0.000 0.473 46 G N -0.309 108.486 108.800 -0.009 0.000 2.451 46 G HA2 0.359 4.318 3.960 -0.002 0.000 0.292 46 G HA3 0.359 4.318 3.960 -0.002 0.000 0.292 46 G C -1.272 173.586 174.900 -0.070 0.000 1.427 46 G CA -0.603 44.464 45.100 -0.056 0.000 0.792 46 G HN 0.588 nan 8.290 nan 0.000 0.498 47 T N -1.722 112.775 114.554 -0.095 0.000 2.945 47 T HA 0.792 5.141 4.350 -0.002 0.000 0.286 47 T C -0.119 174.519 174.700 -0.104 0.000 1.025 47 T CA -0.683 61.370 62.100 -0.079 0.000 1.039 47 T CB 1.649 70.481 68.868 -0.061 0.000 1.068 47 T HN 0.545 nan 8.240 nan 0.000 0.497 48 I N 0.822 121.347 120.570 -0.075 0.000 2.474 48 I HA 0.681 4.850 4.170 -0.002 0.000 0.294 48 I C 0.681 176.765 176.117 -0.055 0.000 1.005 48 I CA -0.839 60.418 61.300 -0.072 0.000 1.113 48 I CB 2.015 39.983 38.000 -0.053 0.000 1.289 48 I HN 0.987 nan 8.210 nan 0.000 0.436 49 G N 2.956 111.724 108.800 -0.054 0.000 3.135 49 G HA2 0.303 4.262 3.960 -0.002 0.000 0.278 49 G HA3 0.303 4.262 3.960 -0.002 0.000 0.278 49 G C 0.414 175.295 174.900 -0.032 0.000 1.302 49 G CA -0.267 44.809 45.100 -0.039 0.000 0.880 49 G HN 0.721 nan 8.290 nan 0.000 0.574 50 E N -1.089 119.096 120.200 -0.024 0.000 2.160 50 E HA -0.016 4.333 4.350 -0.002 0.000 0.195 50 E C 1.626 178.215 176.600 -0.017 0.000 0.991 50 E CA 1.585 57.975 56.400 -0.018 0.000 0.810 50 E CB -0.047 29.645 29.700 -0.014 0.000 0.742 50 E HN 0.414 nan 8.360 nan 0.000 0.466 51 A N 0.402 123.210 122.820 -0.021 0.000 2.500 51 A HA 0.597 4.916 4.320 -0.002 0.000 0.267 51 A C 0.986 178.556 177.584 -0.023 0.000 1.290 51 A CA 0.297 52.324 52.037 -0.016 0.000 0.928 51 A CB 0.064 19.057 19.000 -0.011 0.000 1.066 51 A HN 0.521 nan 8.150 nan 0.000 0.516 52 G N -0.933 107.846 108.800 -0.034 0.000 2.709 52 G HA2 -0.126 3.833 3.960 -0.002 0.000 0.228 52 G HA3 -0.126 3.833 3.960 -0.002 0.000 0.228 52 G C -0.056 174.792 174.900 -0.088 0.000 1.215 52 G CA -0.353 44.719 45.100 -0.047 0.000 1.003 52 G HN 0.834 nan 8.290 nan 0.000 0.584 53 V N 2.726 122.559 119.914 -0.135 0.000 2.557 53 V HA 0.257 4.376 4.120 -0.002 0.000 0.301 53 V C 1.712 177.679 176.094 -0.213 0.000 1.026 53 V CA 1.854 63.992 62.300 -0.272 0.000 1.137 53 V CB 1.192 32.666 31.823 -0.582 0.000 0.917 53 V HN 0.911 nan 8.190 nan 0.000 0.484 54 K N 3.609 123.895 120.400 -0.190 0.000 2.102 54 K HA 0.143 4.462 4.320 -0.002 0.000 0.206 54 K C 0.358 176.878 176.600 -0.133 0.000 1.031 54 K CA 0.430 56.644 56.287 -0.121 0.000 0.962 54 K CB 0.424 32.874 32.500 -0.082 0.000 0.811 54 K HN 0.688 nan 8.250 nan 0.000 0.453 55 E N 0.618 120.727 120.200 -0.153 0.000 2.210 55 E HA 0.163 4.512 4.350 -0.002 0.000 0.266 55 E C -1.422 175.073 176.600 -0.174 0.000 0.883 55 E CA -0.650 55.688 56.400 -0.104 0.000 0.761 55 E CB 1.434 31.110 29.700 -0.040 0.000 1.156 55 E HN 0.156 nan 8.360 nan 0.000 0.412 56 Y N 1.224 121.520 120.300 -0.008 0.000 2.359 56 Y HA 0.143 4.691 4.550 -0.002 0.000 0.330 56 Y C 0.721 176.614 175.900 -0.011 0.000 1.143 56 Y CA 0.137 58.232 58.100 -0.008 0.000 1.318 56 Y CB 0.886 39.341 38.460 -0.008 0.000 1.234 56 Y HN 0.182 nan 8.280 nan 0.000 0.522 57 Q N 2.439 122.319 119.800 0.132 0.000 2.320 57 Q HA 0.529 4.867 4.340 -0.002 0.000 0.268 57 Q C -1.537 174.502 176.000 0.065 0.000 1.023 57 Q CA -0.724 55.121 55.803 0.070 0.000 0.744 57 Q CB 2.341 31.099 28.738 0.034 0.000 1.246 57 Q HN 0.409 nan 8.270 nan 0.000 0.462 58 V N 3.205 123.145 119.914 0.044 0.000 2.357 58 V HA 0.315 4.434 4.120 -0.002 0.000 0.284 58 V C -0.141 175.964 176.094 0.017 0.000 1.018 58 V CA -0.771 61.547 62.300 0.032 0.000 0.841 58 V CB 1.646 33.476 31.823 0.011 0.000 0.991 58 V HN 0.514 nan 8.190 nan 0.000 0.437 59 V N 7.364 127.296 119.914 0.029 0.000 2.406 59 V HA 0.501 4.620 4.120 -0.002 0.000 0.272 59 V C -0.051 176.066 176.094 0.038 0.000 1.043 59 V CA -0.240 62.076 62.300 0.026 0.000 0.915 59 V CB 0.934 32.775 31.823 0.030 0.000 0.988 59 V HN 0.766 nan 8.190 nan 0.000 0.466 60 L N 1.894 123.136 121.223 0.031 0.000 2.393 60 L HA 0.809 5.148 4.340 -0.002 0.000 0.260 60 L C -0.647 176.249 176.870 0.044 0.000 1.002 60 L CA -0.884 53.992 54.840 0.059 0.000 0.818 60 L CB 2.474 44.573 42.059 0.066 0.000 1.369 60 L HN 0.390 nan 8.230 nan 0.000 0.412 61 E N 1.332 121.568 120.200 0.059 0.000 2.216 61 E HA 0.578 4.927 4.350 -0.002 0.000 0.279 61 E C -1.201 175.373 176.600 -0.044 0.000 0.997 61 E CA -0.803 55.604 56.400 0.011 0.000 0.817 61 E CB 2.647 32.358 29.700 0.019 0.000 1.096 61 E HN 0.439 nan 8.360 nan 0.000 0.393 62 V N 2.213 122.070 119.914 -0.095 0.000 2.444 62 V HA 0.501 4.619 4.120 -0.002 0.000 0.294 62 V C 0.262 176.175 176.094 -0.301 0.000 1.022 62 V CA -0.787 61.417 62.300 -0.160 0.000 0.850 62 V CB 1.797 33.596 31.823 -0.040 0.000 0.992 62 V HN 0.766 nan 8.190 nan 0.000 0.426 63 G N 4.242 112.542 108.800 -0.834 0.000 2.343 63 G HA2 0.756 4.715 3.960 -0.002 0.000 0.319 63 G HA3 0.756 4.715 3.960 -0.002 0.000 0.319 63 G C -1.059 173.646 174.900 -0.325 0.000 1.126 63 G CA -0.395 44.011 45.100 -1.157 0.000 0.889 63 G HN 0.730 nan 8.290 nan 0.000 0.457 64 F N 0.692 120.590 119.950 -0.088 0.000 2.601 64 F HA 0.806 5.332 4.527 -0.001 0.000 0.309 64 F C 0.013 175.993 175.800 0.300 0.000 1.089 64 F CA -1.839 56.255 58.000 0.156 0.000 0.940 64 F CB 1.548 40.594 39.000 0.077 0.000 1.273 64 F HN 0.662 nan 8.300 nan 0.000 0.450 65 A N 4.034 127.090 122.820 0.393 0.000 2.409 65 A HA 0.563 4.882 4.320 -0.002 0.000 0.262 65 A C -0.467 177.103 177.584 -0.025 0.000 1.113 65 A CA -0.570 51.443 52.037 -0.041 0.000 0.790 65 A CB 0.141 19.069 19.000 -0.119 0.000 1.046 65 A HN 0.851 nan 8.150 nan 0.000 0.496 66 L N 2.806 123.922 121.223 -0.177 0.000 2.319 66 L HA 0.168 4.506 4.340 -0.002 0.000 0.280 66 L C 0.539 177.358 176.870 -0.086 0.000 1.099 66 L CA -0.173 54.626 54.840 -0.069 0.000 0.828 66 L CB 0.664 42.656 42.059 -0.111 0.000 1.150 66 L HN 0.761 nan 8.230 nan 0.000 0.442 67 E N 2.801 122.996 120.200 -0.009 0.000 2.392 67 E HA 0.054 4.403 4.350 -0.002 0.000 0.264 67 E C -0.656 175.924 176.600 -0.033 0.000 1.024 67 E CA 0.026 56.406 56.400 -0.033 0.000 0.903 67 E CB 0.582 30.306 29.700 0.041 0.000 0.963 67 E HN 0.462 nan 8.360 nan 0.000 0.432 68 E N 2.168 122.339 120.200 -0.047 0.000 2.081 68 E HA 0.150 4.499 4.350 -0.002 0.000 0.276 68 E C -0.342 176.247 176.600 -0.019 0.000 0.950 68 E CA -0.384 55.993 56.400 -0.039 0.000 0.776 68 E CB 1.155 30.823 29.700 -0.052 0.000 1.094 68 E HN 0.500 nan 8.360 nan 0.000 0.402 69 T N 0.000 114.548 114.554 -0.010 0.000 0.000 69 T HA 0.000 4.349 4.350 -0.002 0.000 0.000 69 T CA 0.000 62.098 62.100 -0.004 0.000 0.000 69 T CB 0.000 68.871 68.868 0.004 0.000 0.000 69 T HN 0.000 nan 8.240 nan 0.000 0.000