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 2ou1_1_E DATA FIRST_RESID 4 DATA SEQUENCE EPCVESLVSQ YFQTVTDYGK DLMEKVKSPE LQAEAKSYFE KSKEQLTPLI DATA SEQUENCE KKAGTELVNX LSYFVELGTQ PAT 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 4 E HA 0.000 nan 4.350 nan 0.000 0.000 4 E C 0.000 176.598 176.600 -0.004 0.000 0.000 4 E CA 0.000 56.399 56.400 -0.001 0.000 0.000 4 E CB 0.000 29.699 29.700 -0.002 0.000 0.000 5 P HA 0.338 nan 4.420 nan 0.000 0.292 5 P C -0.529 176.764 177.300 -0.010 0.000 1.449 5 P CA -0.498 62.597 63.100 -0.008 0.000 1.086 5 P CB 1.017 32.713 31.700 -0.007 0.000 1.037 6 C N 3.290 122.582 119.300 -0.014 0.000 2.833 6 C HA -0.003 4.457 4.460 0.000 0.000 0.394 6 C C 1.915 176.888 174.990 -0.029 0.000 1.136 6 C CA -0.075 58.933 59.018 -0.017 0.000 1.250 6 C CB -1.899 25.831 27.740 -0.018 0.000 1.848 6 C HN 0.568 nan 8.230 nan 0.000 0.572 7 V N 4.910 124.809 119.914 -0.025 0.000 3.305 7 V HA -0.061 4.059 4.120 0.000 0.000 0.269 7 V C 2.064 178.119 176.094 -0.064 0.000 1.157 7 V CA 1.850 64.126 62.300 -0.041 0.000 1.157 7 V CB -0.419 31.394 31.823 -0.017 0.000 0.772 7 V HN 0.886 nan 8.190 nan 0.000 0.498 8 E N 0.458 120.633 120.200 -0.042 0.000 2.401 8 E HA -0.146 4.204 4.350 0.000 0.000 0.199 8 E C 2.189 178.743 176.600 -0.077 0.000 1.023 8 E CA 1.170 57.547 56.400 -0.037 0.000 0.859 8 E CB -0.127 29.570 29.700 -0.005 0.000 0.780 8 E HN 0.865 nan 8.360 nan 0.000 0.523 9 S N 0.799 116.440 115.700 -0.098 0.000 2.387 9 S HA -0.073 4.397 4.470 0.000 0.000 0.226 9 S C 2.027 176.496 174.600 -0.217 0.000 1.026 9 S CA 0.503 58.632 58.200 -0.119 0.000 0.972 9 S CB -0.297 62.847 63.200 -0.094 0.000 0.814 9 S HN 0.189 nan 8.310 nan 0.000 0.477 10 L N 1.065 122.108 121.223 -0.299 0.000 2.179 10 L HA 0.072 4.412 4.340 0.000 0.000 0.208 10 L C 2.582 178.897 176.870 -0.925 0.000 1.096 10 L CA 0.446 54.923 54.840 -0.606 0.000 0.779 10 L CB -0.544 41.204 42.059 -0.517 0.000 0.922 10 L HN 0.218 nan 8.230 nan 0.000 0.443 11 V N -0.024 119.606 119.914 -0.474 0.000 2.358 11 V HA -0.254 3.867 4.120 0.000 0.000 0.246 11 V C 2.711 178.642 176.094 -0.271 0.000 1.047 11 V CA 2.038 64.149 62.300 -0.315 0.000 1.035 11 V CB -0.570 31.238 31.823 -0.025 0.000 0.658 11 V HN 0.613 nan 8.190 nan 0.000 0.452 12 S N -0.183 115.432 115.700 -0.143 0.000 2.383 12 S HA -0.266 4.204 4.470 0.000 0.000 0.227 12 S C 1.911 176.452 174.600 -0.099 0.000 1.026 12 S CA 1.388 59.574 58.200 -0.023 0.000 0.981 12 S CB -0.477 62.711 63.200 -0.020 0.000 0.818 12 S HN 0.670 nan 8.310 nan 0.000 0.472 13 Q N 0.096 119.751 119.800 -0.243 0.000 2.119 13 Q HA -0.046 4.295 4.340 0.000 0.000 0.201 13 Q C 1.884 177.782 176.000 -0.170 0.000 0.972 13 Q CA 1.648 57.320 55.803 -0.218 0.000 0.847 13 Q CB -0.401 28.172 28.738 -0.276 0.000 0.903 13 Q HN 0.784 nan 8.270 nan 0.000 0.433 14 Y N -1.146 118.971 120.300 -0.305 0.000 2.274 14 Y HA -0.184 4.366 4.550 0.000 0.000 0.290 14 Y C 1.644 177.296 175.900 -0.415 0.000 1.145 14 Y CA 0.353 58.196 58.100 -0.429 0.000 1.203 14 Y CB 0.039 38.104 38.460 -0.658 0.000 0.984 14 Y HN 0.119 nan 8.280 nan 0.000 0.533 15 F N -0.859 119.130 119.950 0.065 0.000 2.698 15 F HA -0.043 4.484 4.527 0.000 0.000 0.295 15 F C 2.087 177.844 175.800 -0.071 0.000 1.124 15 F CA 0.100 58.094 58.000 -0.009 0.000 1.426 15 F CB -0.076 38.929 39.000 0.008 0.000 1.120 15 F HN -0.044 nan 8.300 nan 0.000 0.583 16 Q N -0.043 119.788 119.800 0.052 0.000 2.369 16 Q HA -0.093 4.248 4.340 0.000 0.000 0.206 16 Q C 1.730 177.677 176.000 -0.089 0.000 0.963 16 Q CA 1.505 57.301 55.803 -0.010 0.000 0.894 16 Q CB -0.135 28.586 28.738 -0.027 0.000 0.965 16 Q HN 0.322 nan 8.270 nan 0.000 0.475 17 T N -0.413 114.044 114.554 -0.162 0.000 3.014 17 T HA -0.016 4.335 4.350 0.000 0.000 0.263 17 T C 1.905 176.134 174.700 -0.786 0.000 1.078 17 T CA 0.489 62.366 62.100 -0.372 0.000 1.135 17 T CB 0.142 68.818 68.868 -0.320 0.000 0.895 17 T HN 0.032 nan 8.240 nan 0.000 0.480 18 V N 1.559 121.190 119.914 -0.471 0.000 2.515 18 V HA -0.142 3.978 4.120 0.000 0.000 0.250 18 V C 2.803 178.821 176.094 -0.127 0.000 1.058 18 V CA 1.886 63.991 62.300 -0.325 0.000 1.064 18 V CB -0.866 31.002 31.823 0.075 0.000 0.675 18 V HN 0.494 nan 8.190 nan 0.000 0.461 19 T N -0.778 113.725 114.554 -0.085 0.000 2.904 19 T HA -0.160 4.190 4.350 0.000 0.000 0.267 19 T C 1.593 176.287 174.700 -0.010 0.000 1.059 19 T CA 1.445 63.534 62.100 -0.018 0.000 1.137 19 T CB -0.326 68.538 68.868 -0.007 0.000 0.879 19 T HN 0.501 nan 8.240 nan 0.000 0.467 20 D N -0.026 120.332 120.400 -0.070 0.000 2.178 20 D HA -0.039 4.601 4.640 0.000 0.000 0.202 20 D C 1.748 178.134 176.300 0.143 0.000 0.974 20 D CA 1.094 55.096 54.000 0.003 0.000 0.841 20 D CB -0.306 40.475 40.800 -0.032 0.000 0.953 20 D HN 0.617 nan 8.370 nan 0.000 0.478 21 Y N 0.839 121.162 120.300 0.038 0.000 2.200 21 Y HA -0.090 4.460 4.550 0.000 0.000 0.290 21 Y C 2.724 178.640 175.900 0.026 0.000 1.137 21 Y CA 0.503 58.622 58.100 0.032 0.000 1.163 21 Y CB -0.207 38.276 38.460 0.039 0.000 0.988 21 Y HN 0.012 nan 8.280 nan 0.000 0.518 22 G N 0.220 109.131 108.800 0.186 0.000 2.422 22 G HA2 -0.186 3.774 3.960 0.000 0.000 0.218 22 G HA3 -0.186 3.774 3.960 0.000 0.000 0.218 22 G C 1.522 176.469 174.900 0.077 0.000 1.140 22 G CA 0.496 45.660 45.100 0.107 0.000 0.775 22 G HN 0.303 nan 8.290 nan 0.000 0.545 23 K N 0.251 120.696 120.400 0.076 0.000 2.167 23 K HA -0.002 4.318 4.320 0.000 0.000 0.203 23 K C 1.903 178.538 176.600 0.059 0.000 1.052 23 K CA 0.962 57.282 56.287 0.055 0.000 0.956 23 K CB 0.036 32.563 32.500 0.045 0.000 0.735 23 K HN 0.117 nan 8.250 nan 0.000 0.451 24 D N 1.211 121.661 120.400 0.084 0.000 2.117 24 D HA -0.117 4.523 4.640 0.000 0.000 0.198 24 D C 1.924 178.253 176.300 0.048 0.000 0.982 24 D CA 1.007 55.049 54.000 0.070 0.000 0.828 24 D CB -0.040 40.815 40.800 0.091 0.000 0.967 24 D HN 0.134 nan 8.370 nan 0.000 0.464 25 L N 0.300 121.555 121.223 0.053 0.000 2.093 25 L HA -0.050 4.290 4.340 0.000 0.000 0.208 25 L C 2.563 179.451 176.870 0.029 0.000 1.085 25 L CA 0.572 55.434 54.840 0.035 0.000 0.755 25 L CB -0.305 41.778 42.059 0.040 0.000 0.904 25 L HN 0.026 nan 8.230 nan 0.000 0.435 26 M N -0.135 119.485 119.600 0.034 0.000 2.229 26 M HA -0.197 4.284 4.480 0.000 0.000 0.264 26 M C 1.941 178.254 176.300 0.022 0.000 1.063 26 M CA 1.699 57.015 55.300 0.026 0.000 1.114 26 M CB 0.055 32.672 32.600 0.028 0.000 1.387 26 M HN 0.214 nan 8.290 nan 0.000 0.420 27 E N 0.022 120.236 120.200 0.024 0.000 2.112 27 E HA -0.144 4.206 4.350 0.000 0.000 0.190 27 E C 1.613 178.221 176.600 0.013 0.000 0.979 27 E CA 0.896 57.308 56.400 0.019 0.000 0.814 27 E CB 0.069 29.782 29.700 0.022 0.000 0.762 27 E HN 0.528 nan 8.360 nan 0.000 0.460 28 K N 0.400 120.808 120.400 0.013 0.000 2.504 28 K HA -0.028 4.292 4.320 0.000 0.000 0.195 28 K C 1.705 178.307 176.600 0.003 0.000 1.036 28 K CA 0.300 56.590 56.287 0.006 0.000 0.984 28 K CB 0.393 32.896 32.500 0.005 0.000 0.788 28 K HN -0.021 nan 8.250 nan 0.000 0.488 29 V N 0.994 120.912 119.914 0.007 0.000 2.436 29 V HA -0.116 4.004 4.120 0.000 0.000 0.240 29 V C 1.720 177.815 176.094 0.003 0.000 1.040 29 V CA 1.163 63.466 62.300 0.005 0.000 1.052 29 V CB -0.116 31.713 31.823 0.010 0.000 0.707 29 V HN 0.164 nan 8.190 nan 0.000 0.469 30 K N 1.211 121.616 120.400 0.007 0.000 2.281 30 K HA -0.160 4.160 4.320 0.000 0.000 0.203 30 K C 2.250 178.851 176.600 0.003 0.000 1.046 30 K CA 1.709 58.001 56.287 0.008 0.000 0.938 30 K CB -0.255 32.252 32.500 0.012 0.000 0.737 30 K HN 0.646 nan 8.250 nan 0.000 0.458 31 S N 0.944 116.643 115.700 -0.002 0.000 2.345 31 S HA -0.025 4.446 4.470 0.000 0.000 0.219 31 S C -0.993 173.594 174.600 -0.022 0.000 1.031 31 S CA 0.464 58.659 58.200 -0.008 0.000 0.984 31 S CB -1.259 61.936 63.200 -0.008 0.000 0.874 31 S HN 0.101 nan 8.310 nan 0.000 0.451 32 P HA 0.140 nan 4.420 nan 0.000 0.231 32 P C 1.030 178.296 177.300 -0.057 0.000 1.168 32 P CA 0.715 63.785 63.100 -0.049 0.000 0.779 32 P CB -0.087 31.587 31.700 -0.043 0.000 0.844 33 E N -0.606 119.575 120.200 -0.031 0.000 2.204 33 E HA -0.060 4.290 4.350 0.000 0.000 0.195 33 E C 0.485 177.070 176.600 -0.025 0.000 0.990 33 E CA 0.806 57.193 56.400 -0.021 0.000 0.821 33 E CB -0.104 29.597 29.700 0.001 0.000 0.750 33 E HN 0.284 nan 8.360 nan 0.000 0.477 34 L N 0.268 121.476 121.223 -0.024 0.000 2.669 34 L HA 0.244 4.584 4.340 0.000 0.000 0.273 34 L C 0.281 177.139 176.870 -0.020 0.000 1.441 34 L CA -0.073 54.764 54.840 -0.006 0.000 0.745 34 L CB 0.742 42.822 42.059 0.035 0.000 1.044 34 L HN 0.005 nan 8.230 nan 0.000 0.523 35 Q N -0.417 119.338 119.800 -0.074 0.000 1.732 35 Q HA 0.109 4.449 4.340 0.000 0.000 0.146 35 Q C 1.568 177.492 176.000 -0.126 0.000 0.547 35 Q CA 0.743 56.503 55.803 -0.072 0.000 0.858 35 Q CB -0.197 28.516 28.738 -0.041 0.000 0.964 35 Q HN 0.294 nan 8.270 nan 0.000 0.230 36 A N 1.380 124.124 122.820 -0.127 0.000 1.852 36 A HA -0.257 4.063 4.320 0.000 0.000 0.217 36 A C 1.604 179.038 177.584 -0.249 0.000 1.215 36 A CA 2.308 54.258 52.037 -0.147 0.000 0.641 36 A CB -0.635 18.296 19.000 -0.115 0.000 0.838 36 A HN 0.606 nan 8.150 nan 0.000 0.450 37 E N -1.840 118.133 120.200 -0.377 0.000 2.330 37 E HA 0.277 4.628 4.350 0.000 0.000 0.200 37 E C 2.216 178.014 176.600 -1.337 0.000 0.922 37 E CA 0.427 56.376 56.400 -0.751 0.000 0.935 37 E CB -0.018 29.311 29.700 -0.618 0.000 0.917 37 E HN 0.533 nan 8.360 nan 0.000 0.491 38 A N 2.084 124.417 122.820 -0.811 0.000 1.948 38 A HA -0.239 4.082 4.320 0.000 0.000 0.220 38 A C 1.971 179.073 177.584 -0.803 0.000 1.177 38 A CA 1.604 53.259 52.037 -0.637 0.000 0.636 38 A CB -0.244 18.608 19.000 -0.247 0.000 0.815 38 A HN 0.015 nan 8.150 nan 0.000 0.449 39 K N -0.265 119.811 120.400 -0.541 0.000 2.211 39 K HA -0.026 4.294 4.320 0.000 0.000 0.201 39 K C 2.283 178.709 176.600 -0.290 0.000 1.052 39 K CA 0.997 57.072 56.287 -0.353 0.000 0.973 39 K CB -0.033 32.457 32.500 -0.018 0.000 0.766 39 K HN 0.633 nan 8.250 nan 0.000 0.466 40 S N 0.387 115.889 115.700 -0.331 0.000 2.442 40 S HA -0.150 4.320 4.470 0.000 0.000 0.236 40 S C 1.859 176.413 174.600 -0.076 0.000 1.007 40 S CA 0.698 58.792 58.200 -0.177 0.000 0.965 40 S CB -0.658 62.428 63.200 -0.190 0.000 0.773 40 S HN 0.341 nan 8.310 nan 0.000 0.504 41 Y N 0.693 120.828 120.300 -0.276 0.000 2.181 41 Y HA -0.093 4.457 4.550 0.000 0.000 0.288 41 Y C 2.149 177.970 175.900 -0.131 0.000 1.146 41 Y CA 1.096 59.042 58.100 -0.257 0.000 1.164 41 Y CB -0.487 37.734 38.460 -0.397 0.000 0.982 41 Y HN 0.287 nan 8.280 nan 0.000 0.515 42 F N 0.350 120.398 119.950 0.162 0.000 2.234 42 F HA -0.180 4.347 4.527 0.000 0.000 0.299 42 F C 2.104 177.941 175.800 0.062 0.000 1.087 42 F CA 0.749 58.802 58.000 0.089 0.000 1.340 42 F CB -0.261 38.773 39.000 0.058 0.000 1.031 42 F HN 0.113 nan 8.300 nan 0.000 0.500 43 E N 0.827 121.154 120.200 0.211 0.000 2.001 43 E HA -0.230 4.120 4.350 0.000 0.000 0.193 43 E C 2.038 178.698 176.600 0.099 0.000 0.994 43 E CA 1.109 57.586 56.400 0.128 0.000 0.815 43 E CB -0.264 29.485 29.700 0.082 0.000 0.770 43 E HN 0.246 nan 8.360 nan 0.000 0.453 44 K N 0.944 121.396 120.400 0.086 0.000 2.209 44 K HA -0.135 4.185 4.320 0.000 0.000 0.204 44 K C 2.293 178.932 176.600 0.065 0.000 1.048 44 K CA 1.368 57.695 56.287 0.067 0.000 0.940 44 K CB 0.008 32.545 32.500 0.061 0.000 0.729 44 K HN 0.108 nan 8.250 nan 0.000 0.451 45 S N 0.571 116.323 115.700 0.087 0.000 2.382 45 S HA -0.136 4.334 4.470 0.000 0.000 0.228 45 S C 1.667 176.307 174.600 0.067 0.000 1.027 45 S CA 1.007 59.251 58.200 0.074 0.000 0.991 45 S CB -0.125 63.139 63.200 0.107 0.000 0.823 45 S HN 0.300 nan 8.310 nan 0.000 0.469 46 K N 0.942 121.390 120.400 0.080 0.000 2.243 46 K HA 0.138 4.458 4.320 0.000 0.000 0.201 46 K C 1.617 178.243 176.600 0.044 0.000 1.051 46 K CA 0.791 57.114 56.287 0.059 0.000 0.970 46 K CB -0.028 32.511 32.500 0.065 0.000 0.755 46 K HN 0.505 nan 8.250 nan 0.000 0.465 47 E N 0.721 120.949 120.200 0.046 0.000 2.485 47 E HA -0.075 4.275 4.350 0.000 0.000 0.194 47 E C 0.664 177.280 176.600 0.027 0.000 1.098 47 E CA 0.422 56.843 56.400 0.035 0.000 0.878 47 E CB 0.285 30.007 29.700 0.036 0.000 0.939 47 E HN 0.286 nan 8.360 nan 0.000 0.503 48 Q N -0.764 119.052 119.800 0.027 0.000 2.040 48 Q HA 0.187 4.527 4.340 0.000 0.000 0.212 48 Q C 1.472 177.483 176.000 0.017 0.000 0.766 48 Q CA -0.090 55.725 55.803 0.019 0.000 0.967 48 Q CB 0.733 29.481 28.738 0.017 0.000 1.202 48 Q HN 0.178 nan 8.270 nan 0.000 0.446 49 L N -0.244 120.992 121.223 0.022 0.000 2.298 49 L HA 0.098 4.438 4.340 0.000 0.000 0.209 49 L C 1.595 178.475 176.870 0.015 0.000 1.084 49 L CA 1.056 55.907 54.840 0.019 0.000 0.816 49 L CB 0.442 42.516 42.059 0.025 0.000 0.967 49 L HN 0.099 nan 8.230 nan 0.000 0.460 50 T N 0.186 114.751 114.554 0.017 0.000 2.937 50 T HA 0.047 4.397 4.350 0.000 0.000 0.260 50 T C -0.953 173.754 174.700 0.011 0.000 1.051 50 T CA 0.669 62.777 62.100 0.014 0.000 1.141 50 T CB -0.697 68.180 68.868 0.015 0.000 0.879 50 T HN 0.200 nan 8.240 nan 0.000 0.459 51 P HA 0.042 nan 4.420 nan 0.000 0.226 51 P C 1.427 178.730 177.300 0.006 0.000 1.153 51 P CA 0.583 63.688 63.100 0.008 0.000 0.777 51 P CB -0.314 31.391 31.700 0.009 0.000 0.794 52 L N -4.137 117.090 121.223 0.006 0.000 2.291 52 L HA 0.015 4.355 4.340 0.000 0.000 0.214 52 L C 1.867 178.739 176.870 0.003 0.000 1.120 52 L CA 1.755 56.597 54.840 0.004 0.000 0.799 52 L CB -1.375 40.687 42.059 0.004 0.000 0.925 52 L HN -0.088 nan 8.230 nan 0.000 0.446 53 I N -0.662 119.910 120.570 0.004 0.000 2.494 53 I HA -0.019 4.152 4.170 0.000 0.000 0.250 53 I C 2.035 178.154 176.117 0.003 0.000 1.112 53 I CA 0.494 61.797 61.300 0.004 0.000 1.438 53 I CB -0.146 37.857 38.000 0.006 0.000 1.111 53 I HN 0.100 nan 8.210 nan 0.000 0.431 54 K N 1.267 121.669 120.400 0.004 0.000 2.365 54 K HA -0.097 4.223 4.320 0.000 0.000 0.199 54 K C 1.893 178.493 176.600 0.001 0.000 1.045 54 K CA 0.673 56.962 56.287 0.003 0.000 0.962 54 K CB -0.221 32.282 32.500 0.005 0.000 0.759 54 K HN 0.117 nan 8.250 nan 0.000 0.469 55 K N 0.489 120.889 120.400 -0.001 0.000 2.362 55 K HA -0.002 4.318 4.320 0.000 0.000 0.200 55 K C 1.570 178.165 176.600 -0.008 0.000 1.046 55 K CA 1.000 57.284 56.287 -0.004 0.000 0.952 55 K CB -0.007 32.491 32.500 -0.004 0.000 0.753 55 K HN 0.089 nan 8.250 nan 0.000 0.466 56 A N 0.899 123.716 122.820 -0.006 0.000 2.125 56 A HA -0.046 4.274 4.320 0.000 0.000 0.219 56 A C 2.134 179.712 177.584 -0.010 0.000 1.156 56 A CA 1.523 53.556 52.037 -0.007 0.000 0.671 56 A CB -0.752 18.247 19.000 -0.001 0.000 0.794 56 A HN 0.530 nan 8.150 nan 0.000 0.459 57 G N -1.211 107.585 108.800 -0.008 0.000 2.434 57 G HA2 -0.174 3.786 3.960 0.000 0.000 0.214 57 G HA3 -0.174 3.786 3.960 0.000 0.000 0.214 57 G C 1.627 176.516 174.900 -0.018 0.000 1.202 57 G CA 1.523 46.618 45.100 -0.008 0.000 0.788 57 G HN 0.459 nan 8.290 nan 0.000 0.539 58 T N -0.358 114.184 114.554 -0.020 0.000 3.072 58 T HA 0.019 4.369 4.350 0.000 0.000 0.266 58 T C 1.793 176.462 174.700 -0.052 0.000 1.127 58 T CA 1.705 63.788 62.100 -0.029 0.000 1.107 58 T CB -0.070 68.786 68.868 -0.021 0.000 0.910 58 T HN 0.547 nan 8.240 nan 0.000 0.513 59 E N -0.203 119.968 120.200 -0.048 0.000 2.066 59 E HA 0.085 4.435 4.350 0.000 0.000 0.207 59 E C 2.046 178.599 176.600 -0.079 0.000 0.937 59 E CA 0.121 56.484 56.400 -0.062 0.000 0.906 59 E CB -0.231 29.447 29.700 -0.037 0.000 0.986 59 E HN 0.416 nan 8.360 nan 0.000 0.490 60 L N 1.012 122.209 121.223 -0.044 0.000 2.056 60 L HA -0.113 4.227 4.340 0.000 0.000 0.207 60 L C 2.641 179.492 176.870 -0.031 0.000 1.078 60 L CA 0.551 55.374 54.840 -0.029 0.000 0.749 60 L CB -0.301 41.762 42.059 0.007 0.000 0.901 60 L HN 0.156 nan 8.230 nan 0.000 0.433 61 V N -0.316 119.585 119.914 -0.021 0.000 2.392 61 V HA -0.229 3.891 4.120 0.000 0.000 0.249 61 V C 1.215 177.295 176.094 -0.024 0.000 1.059 61 V CA 1.150 63.446 62.300 -0.008 0.000 1.051 61 V CB -0.931 30.892 31.823 -0.001 0.000 0.658 61 V HN 0.450 nan 8.190 nan 0.000 0.455 65 S N -0.976 114.771 115.700 0.079 0.000 2.371 65 S HA -0.077 4.393 4.470 0.000 0.000 0.224 65 S C 1.969 176.632 174.600 0.105 0.000 1.029 65 S CA 1.502 59.763 58.200 0.101 0.000 0.978 65 S CB -0.181 63.089 63.200 0.117 0.000 0.833 65 S HN 0.419 nan 8.310 nan 0.000 0.466 66 Y N 0.380 120.562 120.300 -0.197 0.000 2.128 66 Y HA -0.164 4.386 4.550 0.000 0.000 0.284 66 Y C 2.106 177.922 175.900 -0.140 0.000 1.154 66 Y CA 1.813 59.768 58.100 -0.241 0.000 1.149 66 Y CB -0.429 37.771 38.460 -0.433 0.000 0.976 66 Y HN 0.317 nan 8.280 nan 0.000 0.505 67 F N -1.593 118.460 119.950 0.172 0.000 2.186 67 F HA -0.208 4.319 4.527 0.000 0.000 0.299 67 F C 2.221 178.055 175.800 0.056 0.000 1.090 67 F CA 0.465 58.519 58.000 0.090 0.000 1.307 67 F CB -0.589 38.450 39.000 0.065 0.000 1.019 67 F HN -0.176 nan 8.300 nan 0.000 0.489 68 V N 0.208 120.256 119.914 0.223 0.000 2.427 68 V HA -0.251 3.869 4.120 0.000 0.000 0.248 68 V C 2.011 178.153 176.094 0.079 0.000 1.051 68 V CA 1.852 64.229 62.300 0.127 0.000 1.048 68 V CB -0.566 31.313 31.823 0.094 0.000 0.666 68 V HN 0.331 nan 8.190 nan 0.000 0.456 69 E N 0.024 120.256 120.200 0.053 0.000 2.051 69 E HA -0.193 4.157 4.350 0.000 0.000 0.192 69 E C 1.826 178.441 176.600 0.024 0.000 0.991 69 E CA 1.081 57.486 56.400 0.008 0.000 0.799 69 E CB -0.159 29.508 29.700 -0.055 0.000 0.748 69 E HN 0.362 nan 8.360 nan 0.000 0.449 70 L N -0.158 121.099 121.223 0.057 0.000 2.610 70 L HA 0.060 4.400 4.340 0.000 0.000 0.232 70 L C 1.826 178.740 176.870 0.074 0.000 1.149 70 L CA 0.864 55.745 54.840 0.068 0.000 0.872 70 L CB 0.056 42.179 42.059 0.106 0.000 0.992 70 L HN 0.117 nan 8.230 nan 0.000 0.447 71 G N -2.421 106.425 108.800 0.076 0.000 2.724 71 G HA2 -0.018 3.942 3.960 0.000 0.000 0.205 71 G HA3 -0.018 3.942 3.960 0.000 0.000 0.205 71 G C 1.369 176.292 174.900 0.039 0.000 1.112 71 G CA 0.600 45.736 45.100 0.060 0.000 0.793 71 G HN 0.293 nan 8.290 nan 0.000 0.526 72 T N 0.597 115.172 114.554 0.035 0.000 3.033 72 T HA 0.043 4.393 4.350 0.000 0.000 0.248 72 T C 2.317 177.026 174.700 0.015 0.000 1.040 72 T CA 0.540 62.654 62.100 0.023 0.000 1.133 72 T CB 0.045 68.926 68.868 0.022 0.000 0.895 72 T HN 0.173 nan 8.240 nan 0.000 0.465 73 Q N 0.820 120.628 119.800 0.013 0.000 2.124 73 Q HA -0.063 4.277 4.340 0.000 0.000 0.202 73 Q C -0.552 175.452 176.000 0.007 0.000 0.977 73 Q CA 1.450 57.257 55.803 0.006 0.000 0.850 73 Q CB -0.930 27.807 28.738 -0.001 0.000 0.901 73 Q HN 0.440 nan 8.270 nan 0.000 0.429 74 P HA -0.030 nan 4.420 nan 0.000 0.219 74 P C 0.791 178.097 177.300 0.009 0.000 1.154 74 P CA 1.397 64.503 63.100 0.010 0.000 0.826 74 P CB 0.012 31.721 31.700 0.015 0.000 0.795 75 A N -0.330 122.496 122.820 0.010 0.000 1.933 75 A HA -0.079 4.241 4.320 0.000 0.000 0.218 75 A C 1.428 179.016 177.584 0.006 0.000 1.175 75 A CA 1.734 53.776 52.037 0.009 0.000 0.628 75 A CB -1.876 17.130 19.000 0.010 0.000 0.814 75 A HN 0.319 nan 8.150 nan 0.000 0.444 76 T N 0.000 114.558 114.554 0.006 0.000 3.816 76 T HA 0.000 4.350 4.350 0.000 0.000 0.228 76 T CA 0.000 62.103 62.100 0.004 0.000 1.349 76 T CB 0.000 68.870 68.868 0.004 0.000 0.612 76 T HN 0.000 nan 8.240 nan 0.000 0.658