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 3dgo_1_A DATA FIRST_RESID 5 DATA SEQUENCE DDDDKKTNWL KRIYRVRPCV KCKVAPRDWK VKNKHLRIFN MCKTCFNNSI DATA SEQUENCE DIGDDTYHGH VDWLMYADS 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 5 D HA 0.000 nan 4.640 nan 0.000 0.000 5 D C 0.000 176.316 176.300 0.027 0.000 0.000 5 D CA 0.000 54.010 54.000 0.017 0.000 0.000 5 D CB 0.000 40.809 40.800 0.014 0.000 0.000 6 D N 1.619 122.041 120.400 0.037 0.000 2.144 6 D HA -0.099 4.542 4.640 0.001 0.000 0.200 6 D C 1.101 177.440 176.300 0.066 0.000 0.978 6 D CA 0.760 54.791 54.000 0.052 0.000 0.833 6 D CB 0.307 41.140 40.800 0.054 0.000 0.961 6 D HN 0.459 nan 8.370 nan 0.000 0.470 7 D N 0.965 121.407 120.400 0.070 0.000 2.178 7 D HA -0.119 4.521 4.640 0.001 0.000 0.201 7 D C 1.321 177.651 176.300 0.050 0.000 0.980 7 D CA 0.782 54.834 54.000 0.087 0.000 0.842 7 D CB -0.063 40.808 40.800 0.119 0.000 0.948 7 D HN 0.204 nan 8.370 nan 0.000 0.472 8 D N 0.513 120.932 120.400 0.032 0.000 2.224 8 D HA -0.054 4.586 4.640 0.001 0.000 0.205 8 D C 1.927 178.227 176.300 0.001 0.000 0.965 8 D CA 0.527 54.530 54.000 0.004 0.000 0.852 8 D CB 0.059 40.854 40.800 -0.008 0.000 0.947 8 D HN 0.263 nan 8.370 nan 0.000 0.494 9 K N 0.618 121.038 120.400 0.034 0.000 2.057 9 K HA -0.141 4.179 4.320 0.001 0.000 0.206 9 K C 2.013 178.693 176.600 0.134 0.000 1.050 9 K CA 0.868 57.192 56.287 0.062 0.000 0.935 9 K CB 0.061 32.628 32.500 0.113 0.000 0.715 9 K HN -0.090 nan 8.250 nan 0.000 0.439 10 K N 1.219 121.693 120.400 0.124 0.000 2.002 10 K HA -0.094 4.227 4.320 0.001 0.000 0.209 10 K C 2.012 178.649 176.600 0.062 0.000 1.048 10 K CA 2.054 58.417 56.287 0.126 0.000 0.930 10 K CB -0.740 31.804 32.500 0.074 0.000 0.714 10 K HN -0.036 nan 8.250 nan 0.000 0.438 11 T N 1.514 116.064 114.554 -0.007 0.000 2.699 11 T HA -0.119 4.232 4.350 0.001 0.000 0.268 11 T C 1.464 176.120 174.700 -0.073 0.000 1.036 11 T CA 1.715 63.776 62.100 -0.065 0.000 1.147 11 T CB -0.429 68.396 68.868 -0.071 0.000 0.862 11 T HN 0.298 nan 8.240 nan 0.000 0.446 12 N N -0.074 118.582 118.700 -0.074 0.000 2.142 12 N HA -0.050 4.690 4.740 0.001 0.000 0.186 12 N C 1.547 176.963 175.510 -0.157 0.000 1.023 12 N CA 0.859 53.820 53.050 -0.148 0.000 0.852 12 N CB -0.509 37.851 38.487 -0.211 0.000 0.998 12 N HN 0.563 nan 8.380 nan 0.000 0.424 13 W N 1.708 122.937 121.300 -0.119 0.000 2.335 13 W HA -0.028 4.632 4.660 0.000 0.000 0.311 13 W C 2.069 178.439 176.519 -0.248 0.000 1.213 13 W CA 0.536 57.789 57.345 -0.153 0.000 1.274 13 W CB -0.319 29.065 29.460 -0.127 0.000 1.148 13 W HN 0.015 nan 8.180 nan 0.000 0.498 14 L N 0.129 121.341 121.223 -0.018 0.000 2.141 14 L HA -0.201 4.140 4.340 0.001 0.000 0.209 14 L C 2.388 179.142 176.870 -0.193 0.000 1.094 14 L CA 1.295 55.985 54.840 -0.249 0.000 0.763 14 L CB -0.815 41.081 42.059 -0.271 0.000 0.908 14 L HN 0.008 nan 8.230 nan 0.000 0.437 15 K N 0.636 120.954 120.400 -0.136 0.000 2.026 15 K HA -0.231 4.089 4.320 0.001 0.000 0.208 15 K C 2.335 178.901 176.600 -0.057 0.000 1.048 15 K CA 1.352 57.572 56.287 -0.112 0.000 0.929 15 K CB -0.019 32.408 32.500 -0.123 0.000 0.713 15 K HN 0.077 nan 8.250 nan 0.000 0.439 16 R N 0.544 121.002 120.500 -0.070 0.000 2.066 16 R HA -0.092 4.249 4.340 0.001 0.000 0.232 16 R C 2.289 178.591 176.300 0.005 0.000 1.131 16 R CA 1.689 57.761 56.100 -0.046 0.000 0.955 16 R CB -0.358 29.878 30.300 -0.106 0.000 0.851 16 R HN 0.216 nan 8.270 nan 0.000 0.432 17 I N 0.044 120.622 120.570 0.012 0.000 2.194 17 I HA -0.347 3.824 4.170 0.001 0.000 0.246 17 I C 2.162 178.244 176.117 -0.059 0.000 1.093 17 I CA 1.587 62.844 61.300 -0.071 0.000 1.355 17 I CB -0.305 37.464 38.000 -0.385 0.000 1.046 17 I HN 0.299 nan 8.210 nan 0.000 0.413 18 Y N 1.027 121.217 120.300 -0.182 0.000 2.263 18 Y HA -0.174 4.377 4.550 0.001 0.000 0.292 18 Y C 2.683 178.531 175.900 -0.086 0.000 1.130 18 Y CA 1.469 59.480 58.100 -0.148 0.000 1.179 18 Y CB -0.193 38.131 38.460 -0.228 0.000 0.998 18 Y HN -0.008 nan 8.280 nan 0.000 0.532 19 R N 0.081 120.534 120.500 -0.079 0.000 2.062 19 R HA -0.077 4.263 4.340 0.001 0.000 0.226 19 R C 1.951 178.173 176.300 -0.129 0.000 1.125 19 R CA 1.835 57.869 56.100 -0.110 0.000 0.966 19 R CB -0.527 29.753 30.300 -0.034 0.000 0.861 19 R HN 0.356 nan 8.270 nan 0.000 0.433 20 V N -1.257 118.608 119.914 -0.080 0.000 3.541 20 V HA 0.236 4.356 4.120 0.001 0.000 0.267 20 V C 0.469 176.534 176.094 -0.048 0.000 1.213 20 V CA 0.441 62.711 62.300 -0.051 0.000 1.149 20 V CB -0.400 31.415 31.823 -0.012 0.000 0.822 20 V HN 0.107 nan 8.190 nan 0.000 0.462 21 R N 2.329 122.785 120.500 -0.074 0.000 2.363 21 R HA 0.443 4.784 4.340 0.001 0.000 0.297 21 R C -2.673 173.571 176.300 -0.094 0.000 1.208 21 R CA -1.762 54.309 56.100 -0.049 0.000 1.121 21 R CB 1.532 31.834 30.300 0.002 0.000 1.124 21 R HN 0.375 nan 8.270 nan 0.000 0.561 22 P HA -0.047 nan 4.420 nan 0.000 0.274 22 P C 0.293 177.566 177.300 -0.046 0.000 1.260 22 P CA -0.507 62.535 63.100 -0.096 0.000 0.793 22 P CB 0.643 32.302 31.700 -0.069 0.000 1.048 23 C N 1.846 121.130 119.300 -0.027 0.000 2.155 23 C HA -0.058 4.403 4.460 0.001 0.000 0.396 23 C C 2.375 177.348 174.990 -0.029 0.000 1.545 23 C CA 0.347 59.368 59.018 0.006 0.000 1.442 23 C CB -1.809 25.938 27.740 0.011 0.000 2.553 23 C HN 0.436 nan 8.230 nan 0.000 0.598 24 V N 3.582 123.484 119.914 -0.019 0.000 2.828 24 V HA -0.117 4.003 4.120 0.001 0.000 0.260 24 V C 2.049 177.964 176.094 -0.297 0.000 1.101 24 V CA 2.357 64.603 62.300 -0.088 0.000 1.123 24 V CB -0.831 30.995 31.823 0.005 0.000 0.704 24 V HN 0.968 nan 8.190 nan 0.000 0.493 25 K N 1.138 121.358 120.400 -0.300 0.000 2.216 25 K HA 0.099 4.419 4.320 0.001 0.000 0.207 25 K C 2.004 178.495 176.600 -0.182 0.000 1.041 25 K CA 1.610 57.662 56.287 -0.391 0.000 0.966 25 K CB -0.622 31.695 32.500 -0.304 0.000 0.955 25 K HN 0.695 nan 8.250 nan 0.000 0.468 26 C N 0.840 120.083 119.300 -0.095 0.000 2.594 26 C HA 0.383 4.843 4.460 0.001 0.000 0.265 26 C C 0.576 175.537 174.990 -0.047 0.000 1.351 26 C CA -0.242 58.744 59.018 -0.053 0.000 1.744 26 C CB -0.285 27.442 27.740 -0.022 0.000 1.890 26 C HN 0.521 nan 8.230 nan 0.000 0.551 27 K N -0.302 120.064 120.400 -0.057 0.000 3.529 27 K HA -0.172 4.149 4.320 0.001 0.000 0.313 27 K C 0.727 177.307 176.600 -0.032 0.000 1.316 27 K CA 1.249 57.509 56.287 -0.044 0.000 0.988 27 K CB -1.931 30.545 32.500 -0.040 0.000 1.252 27 K HN 0.607 nan 8.250 nan 0.000 0.438 28 V N -0.842 119.056 119.914 -0.026 0.000 3.054 28 V HA 0.222 4.342 4.120 0.001 0.000 0.227 28 V C 0.993 177.075 176.094 -0.020 0.000 1.252 28 V CA 0.704 62.992 62.300 -0.021 0.000 1.279 28 V CB 0.160 31.976 31.823 -0.012 0.000 1.118 28 V HN 0.352 nan 8.190 nan 0.000 0.504 29 A N 3.405 126.221 122.820 -0.007 0.000 2.483 29 A HA 0.423 4.743 4.320 0.001 0.000 0.238 29 A C -2.146 175.431 177.584 -0.012 0.000 1.070 29 A CA -0.464 51.578 52.037 0.007 0.000 0.770 29 A CB -0.603 18.416 19.000 0.030 0.000 1.008 29 A HN 0.331 nan 8.150 nan 0.000 0.497 30 P HA 0.240 nan 4.420 nan 0.000 0.276 30 P C -0.523 176.790 177.300 0.022 0.000 1.252 30 P CA -0.385 62.649 63.100 -0.110 0.000 0.802 30 P CB 0.661 32.281 31.700 -0.134 0.000 1.035 31 R N 0.413 120.909 120.500 -0.007 0.000 2.582 31 R HA 0.195 4.536 4.340 0.001 0.000 0.271 31 R C 0.579 177.173 176.300 0.490 0.000 1.078 31 R CA -0.376 55.866 56.100 0.236 0.000 1.127 31 R CB 0.030 30.480 30.300 0.249 0.000 1.038 31 R HN 0.493 nan 8.270 nan 0.000 0.500 32 D N 1.257 121.893 120.400 0.394 0.000 2.361 32 D HA 0.097 4.737 4.640 0.001 0.000 0.239 32 D C -0.649 176.064 176.300 0.688 0.000 1.200 32 D CA 0.399 54.640 54.000 0.402 0.000 0.915 32 D CB 0.623 41.501 40.800 0.130 0.000 1.170 32 D HN 0.399 nan 8.370 nan 0.000 0.444 33 W N 0.519 122.059 121.300 0.401 0.000 3.161 33 W HA 0.430 5.089 4.660 -0.001 0.000 0.314 33 W C -1.674 174.959 176.519 0.189 0.000 1.245 33 W CA -0.964 56.525 57.345 0.239 0.000 1.191 33 W CB 0.044 29.544 29.460 0.066 0.000 1.392 33 W HN 0.475 nan 8.180 nan 0.000 0.568 34 K N 0.604 121.146 120.400 0.237 0.000 2.532 34 K HA 0.675 4.995 4.320 0.001 0.000 0.265 34 K C -1.861 174.868 176.600 0.216 0.000 0.948 34 K CA -0.875 55.446 56.287 0.057 0.000 0.842 34 K CB 2.404 34.918 32.500 0.024 0.000 1.392 34 K HN 0.252 nan 8.250 nan 0.000 0.436 35 V N 1.955 121.984 119.914 0.191 0.000 2.583 35 V HA 0.223 4.343 4.120 0.001 0.000 0.287 35 V C -0.159 175.994 176.094 0.098 0.000 1.051 35 V CA -0.223 62.182 62.300 0.175 0.000 1.010 35 V CB 1.018 32.950 31.823 0.182 0.000 0.988 35 V HN 0.823 nan 8.190 nan 0.000 0.478 36 K N 5.841 126.303 120.400 0.104 0.000 3.146 36 K HA 0.274 4.594 4.320 0.001 0.000 0.168 36 K C 0.615 177.294 176.600 0.131 0.000 1.075 36 K CA 0.201 56.538 56.287 0.084 0.000 0.843 36 K CB -0.227 32.303 32.500 0.051 0.000 1.002 36 K HN 0.809 nan 8.250 nan 0.000 0.597 37 N N 0.998 119.765 118.700 0.111 0.000 3.921 37 N HA -0.342 4.398 4.740 0.001 0.000 0.223 37 N C -0.223 175.377 175.510 0.150 0.000 0.286 37 N CA 2.496 55.621 53.050 0.126 0.000 2.641 37 N CB -0.963 37.595 38.487 0.118 0.000 1.423 37 N HN 0.374 nan 8.380 nan 0.000 0.343 38 K N 0.544 121.060 120.400 0.195 0.000 2.374 38 K HA 0.236 4.556 4.320 0.001 0.000 0.202 38 K C -0.421 176.054 176.600 -0.209 0.000 1.040 38 K CA -0.058 56.286 56.287 0.095 0.000 1.085 38 K CB 0.357 32.951 32.500 0.157 0.000 0.873 38 K HN 0.485 nan 8.250 nan 0.000 0.539 39 H N -0.238 118.856 119.070 0.040 0.000 2.529 39 H HA 0.325 4.881 4.556 -0.001 0.000 0.348 39 H C -1.212 174.142 175.328 0.043 0.000 1.152 39 H CA -0.963 55.106 56.048 0.034 0.000 1.202 39 H CB 1.529 31.309 29.762 0.030 0.000 1.562 39 H HN -0.128 nan 8.280 nan 0.000 0.515 40 L N 1.975 123.306 121.223 0.180 0.000 2.265 40 L HA 0.379 4.720 4.340 0.001 0.000 0.289 40 L C -0.080 176.926 176.870 0.226 0.000 1.033 40 L CA -0.474 54.470 54.840 0.173 0.000 0.814 40 L CB 0.588 42.697 42.059 0.083 0.000 1.203 40 L HN 0.599 nan 8.230 nan 0.000 0.423 41 R N 5.704 126.268 120.500 0.106 0.000 2.196 41 R HA 0.474 4.814 4.340 0.001 0.000 0.340 41 R C -1.048 175.223 176.300 -0.048 0.000 1.043 41 R CA -0.336 55.721 56.100 -0.072 0.000 0.883 41 R CB 0.240 30.304 30.300 -0.394 0.000 1.078 41 R HN 0.769 nan 8.270 nan 0.000 0.462 42 I N 6.248 126.908 120.570 0.150 0.000 2.301 42 I HA 0.168 4.338 4.170 0.001 0.000 0.292 42 I C -0.223 175.972 176.117 0.130 0.000 1.046 42 I CA -0.352 61.096 61.300 0.247 0.000 1.282 42 I CB 0.482 38.721 38.000 0.398 0.000 1.409 42 I HN 0.488 nan 8.210 nan 0.000 0.484 43 F N 4.777 124.882 119.950 0.259 0.000 2.403 43 F HA 0.146 4.674 4.527 0.001 0.000 0.320 43 F C 1.717 177.620 175.800 0.172 0.000 1.176 43 F CA -0.093 58.005 58.000 0.164 0.000 1.206 43 F CB 0.253 39.258 39.000 0.009 0.000 1.235 43 F HN 0.438 nan 8.300 nan 0.000 0.565 44 N N 0.517 119.441 118.700 0.373 0.000 2.331 44 N HA -0.025 4.715 4.740 0.001 0.000 0.180 44 N C -0.039 175.608 175.510 0.230 0.000 1.019 44 N CA 1.090 54.307 53.050 0.278 0.000 0.881 44 N CB 0.014 38.674 38.487 0.289 0.000 0.972 44 N HN 0.474 nan 8.380 nan 0.000 0.435 45 M N -0.311 119.433 119.600 0.242 0.000 2.662 45 M HA 0.297 4.777 4.480 0.001 0.000 0.310 45 M C 0.093 176.496 176.300 0.170 0.000 1.204 45 M CA -1.035 54.378 55.300 0.189 0.000 0.891 45 M CB 2.713 35.458 32.600 0.242 0.000 1.732 45 M HN 0.030 nan 8.290 nan 0.000 0.467 46 C N -0.075 119.307 119.300 0.136 0.000 2.705 46 C HA 0.202 4.662 4.460 0.001 0.000 0.348 46 C C 1.707 176.768 174.990 0.119 0.000 1.386 46 C CA -0.370 58.725 59.018 0.128 0.000 2.361 46 C CB 0.058 27.857 27.740 0.099 0.000 2.486 46 C HN 1.090 nan 8.230 nan 0.000 0.728 47 K N 0.241 120.692 120.400 0.086 0.000 2.097 47 K HA -0.090 4.230 4.320 0.001 0.000 0.205 47 K C 2.000 178.673 176.600 0.121 0.000 1.050 47 K CA 2.033 58.370 56.287 0.083 0.000 0.938 47 K CB -0.434 32.080 32.500 0.022 0.000 0.718 47 K HN 0.871 nan 8.250 nan 0.000 0.442 48 T N 0.277 114.882 114.554 0.085 0.000 2.674 48 T HA -0.157 4.193 4.350 0.001 0.000 0.265 48 T C 1.992 176.735 174.700 0.071 0.000 1.039 48 T CA 1.455 63.593 62.100 0.064 0.000 1.150 48 T CB -0.462 68.434 68.868 0.046 0.000 0.864 48 T HN 0.354 nan 8.240 nan 0.000 0.427 49 C N 0.858 120.212 119.300 0.089 0.000 2.425 49 C HA 0.013 4.473 4.460 0.001 0.000 0.277 49 C C 2.328 177.403 174.990 0.141 0.000 1.280 49 C CA -0.081 58.993 59.018 0.093 0.000 1.744 49 C CB -1.436 26.354 27.740 0.084 0.000 1.989 49 C HN 0.572 nan 8.230 nan 0.000 0.491 50 F N 2.913 122.880 119.950 0.029 0.000 2.075 50 F HA -0.133 4.395 4.527 0.001 0.000 0.297 50 F C 2.182 177.988 175.800 0.011 0.000 1.113 50 F CA 1.937 59.946 58.000 0.015 0.000 1.218 50 F CB -0.710 38.240 39.000 -0.082 0.000 0.984 50 F HN 0.183 nan 8.300 nan 0.000 0.472 51 N N 0.828 119.480 118.700 -0.081 0.000 2.094 51 N HA -0.271 4.469 4.740 0.001 0.000 0.191 51 N C 1.648 177.062 175.510 -0.159 0.000 1.023 51 N CA 1.650 54.595 53.050 -0.176 0.000 0.857 51 N CB -1.074 37.391 38.487 -0.038 0.000 1.013 51 N HN 0.440 nan 8.380 nan 0.000 0.426 52 N N 0.816 119.475 118.700 -0.069 0.000 2.069 52 N HA -0.159 4.581 4.740 0.001 0.000 0.191 52 N C 1.704 177.186 175.510 -0.048 0.000 1.031 52 N CA 1.940 54.966 53.050 -0.040 0.000 0.852 52 N CB -0.276 38.210 38.487 -0.001 0.000 1.018 52 N HN 0.260 nan 8.380 nan 0.000 0.423 53 S N 0.118 115.794 115.700 -0.039 0.000 2.383 53 S HA -0.138 4.332 4.470 0.001 0.000 0.229 53 S C 1.986 176.557 174.600 -0.048 0.000 1.030 53 S CA 1.015 59.220 58.200 0.008 0.000 1.002 53 S CB -0.620 62.673 63.200 0.155 0.000 0.829 53 S HN 0.287 nan 8.310 nan 0.000 0.467 54 I N 3.128 123.603 120.570 -0.159 0.000 2.142 54 I HA -0.144 4.027 4.170 0.001 0.000 0.240 54 I C 2.170 178.237 176.117 -0.083 0.000 1.078 54 I CA 1.544 62.759 61.300 -0.142 0.000 1.343 54 I CB -1.670 36.178 38.000 -0.252 0.000 1.046 54 I HN 0.278 nan 8.210 nan 0.000 0.405 55 D N 0.986 121.337 120.400 -0.082 0.000 2.149 55 D HA -0.171 4.470 4.640 0.001 0.000 0.198 55 D C 2.086 178.366 176.300 -0.033 0.000 0.990 55 D CA 1.339 55.309 54.000 -0.049 0.000 0.839 55 D CB -0.195 40.580 40.800 -0.043 0.000 0.948 55 D HN 0.575 nan 8.370 nan 0.000 0.460 56 I N -3.631 116.922 120.570 -0.029 0.000 3.578 56 I HA 0.252 4.423 4.170 0.001 0.000 0.295 56 I C 1.132 177.236 176.117 -0.023 0.000 1.280 56 I CA 0.733 62.022 61.300 -0.018 0.000 1.347 56 I CB 0.051 38.049 38.000 -0.004 0.000 1.051 56 I HN 0.025 nan 8.210 nan 0.000 0.460 57 G N 1.972 110.752 108.800 -0.033 0.000 2.149 57 G HA2 -0.265 3.695 3.960 0.001 0.000 0.235 57 G HA3 -0.265 3.695 3.960 0.001 0.000 0.235 57 G C -0.477 174.386 174.900 -0.062 0.000 1.018 57 G CA 0.362 45.438 45.100 -0.041 0.000 0.728 57 G HN 0.591 nan 8.290 nan 0.000 0.508 58 D N 0.444 120.799 120.400 -0.076 0.000 2.425 58 D HA 0.486 5.126 4.640 0.001 0.000 0.240 58 D C 0.713 176.844 176.300 -0.282 0.000 1.080 58 D CA -0.330 53.599 54.000 -0.117 0.000 0.836 58 D CB 1.057 41.834 40.800 -0.038 0.000 1.125 58 D HN 0.120 nan 8.370 nan 0.000 0.525 59 D N 1.457 121.626 120.400 -0.385 0.000 2.402 59 D HA 0.000 4.641 4.640 0.001 0.000 0.216 59 D C 0.882 176.888 176.300 -0.490 0.000 1.128 59 D CA -0.084 53.445 54.000 -0.785 0.000 0.833 59 D CB 0.078 40.596 40.800 -0.470 0.000 0.971 59 D HN 0.230 nan 8.370 nan 0.000 0.503 60 T N -0.151 114.186 114.554 -0.363 0.000 2.759 60 T HA -0.177 4.173 4.350 0.001 0.000 0.269 60 T C 0.668 175.109 174.700 -0.431 0.000 1.042 60 T CA 1.264 63.100 62.100 -0.440 0.000 1.140 60 T CB -0.337 68.094 68.868 -0.729 0.000 0.864 60 T HN 0.288 nan 8.240 nan 0.000 0.455 61 Y N 0.015 120.350 120.300 0.058 0.000 2.485 61 Y HA 0.265 4.815 4.550 0.000 0.000 0.260 61 Y C 0.923 177.017 175.900 0.323 0.000 1.173 61 Y CA -1.002 57.202 58.100 0.172 0.000 1.252 61 Y CB -0.527 38.036 38.460 0.171 0.000 1.123 61 Y HN 0.353 nan 8.280 nan 0.000 0.524 62 H N 0.387 119.613 119.070 0.261 0.000 2.886 62 H HA 0.417 4.973 4.556 0.001 0.000 0.329 62 H C 0.734 176.201 175.328 0.233 0.000 1.044 62 H CA 0.440 56.668 56.048 0.300 0.000 1.456 62 H CB 0.580 30.507 29.762 0.275 0.000 1.464 62 H HN 0.487 nan 8.280 nan 0.000 0.573 63 G N 1.988 111.009 108.800 0.368 0.000 2.356 63 G HA2 0.126 4.086 3.960 0.001 0.000 0.288 63 G HA3 0.126 4.086 3.960 0.001 0.000 0.288 63 G C -1.811 173.293 174.900 0.340 0.000 1.302 63 G CA -0.825 44.436 45.100 0.268 0.000 0.887 63 G HN 0.858 nan 8.290 nan 0.000 0.521 64 H N -2.850 116.279 119.070 0.099 0.000 2.967 64 H HA 0.736 5.293 4.556 0.000 0.000 0.318 64 H C -1.926 173.376 175.328 -0.044 0.000 1.375 64 H CA -0.782 55.261 56.048 -0.009 0.000 1.132 64 H CB 1.394 31.012 29.762 -0.240 0.000 1.848 64 H HN 1.008 nan 8.280 nan 0.000 0.524 65 V N 1.727 121.672 119.914 0.053 0.000 2.623 65 V HA 0.210 4.330 4.120 0.001 0.000 0.304 65 V C -0.818 175.220 176.094 -0.092 0.000 1.054 65 V CA -0.755 61.486 62.300 -0.099 0.000 0.882 65 V CB 1.748 33.535 31.823 -0.060 0.000 1.002 65 V HN 0.692 nan 8.190 nan 0.000 0.424 66 D N 2.904 123.178 120.400 -0.210 0.000 2.210 66 D HA 0.488 5.128 4.640 0.001 0.000 0.249 66 D C -0.973 175.093 176.300 -0.389 0.000 1.062 66 D CA 0.081 54.001 54.000 -0.133 0.000 0.891 66 D CB 1.716 42.475 40.800 -0.068 0.000 1.186 66 D HN 0.475 nan 8.370 nan 0.000 0.432 67 W N 1.566 122.930 121.300 0.106 0.000 2.781 67 W HA 0.314 4.974 4.660 0.000 0.000 0.333 67 W C -0.402 176.124 176.519 0.011 0.000 1.047 67 W CA -1.114 56.263 57.345 0.054 0.000 1.236 67 W CB 1.068 30.525 29.460 -0.006 0.000 1.394 67 W HN 0.131 nan 8.180 nan 0.000 0.466 68 L N 4.342 125.662 121.223 0.162 0.000 2.513 68 L HA 0.109 4.449 4.340 0.001 0.000 0.272 68 L C 0.757 177.552 176.870 -0.125 0.000 1.187 68 L CA 0.979 55.731 54.840 -0.146 0.000 0.895 68 L CB 0.523 42.540 42.059 -0.069 0.000 1.147 68 L HN 0.699 nan 8.230 nan 0.000 0.483 69 M N 4.192 123.584 119.600 -0.348 0.000 2.595 69 M HA 0.059 4.539 4.480 0.001 0.000 0.248 69 M C -0.639 175.277 176.300 -0.641 0.000 1.119 69 M CA 0.642 55.643 55.300 -0.499 0.000 1.079 69 M CB -0.074 32.128 32.600 -0.663 0.000 1.472 69 M HN 0.502 nan 8.290 nan 0.000 0.501 70 Y N -1.878 118.400 120.300 -0.036 0.000 2.587 70 Y HA 0.513 5.065 4.550 0.003 0.000 0.337 70 Y C 0.995 176.897 175.900 0.003 0.000 1.065 70 Y CA -0.919 57.170 58.100 -0.017 0.000 1.126 70 Y CB 1.006 39.449 38.460 -0.028 0.000 1.279 70 Y HN -0.135 nan 8.280 nan 0.000 0.489 71 A N -0.383 122.552 122.820 0.192 0.000 2.016 71 A HA -0.037 4.284 4.320 0.001 0.000 0.217 71 A C 0.305 177.948 177.584 0.099 0.000 1.162 71 A CA 1.042 53.150 52.037 0.118 0.000 0.662 71 A CB -0.118 18.939 19.000 0.097 0.000 0.812 71 A HN 0.691 nan 8.150 nan 0.000 0.450 72 D N 0.024 120.486 120.400 0.103 0.000 2.278 72 D HA 0.454 5.094 4.640 0.001 0.000 0.245 72 D C -0.176 176.161 176.300 0.061 0.000 1.052 72 D CA 0.045 54.082 54.000 0.062 0.000 0.834 72 D CB 1.872 42.691 40.800 0.031 0.000 1.194 72 D HN 0.276 nan 8.370 nan 0.000 0.481 73 S N 0.000 115.730 115.700 0.050 0.000 2.498 73 S HA 0.000 4.470 4.470 0.001 0.000 0.327 73 S CA 0.000 58.230 58.200 0.050 0.000 1.107 73 S CB 0.000 63.233 63.200 0.054 0.000 0.593 73 S HN 0.000 nan 8.310 nan 0.000 0.517