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 1y1v_1_J DATA FIRST_RESID 1 DATA SEQUENCE MIVPVRCFSC GKVVGDKWES YLNLLQEDEL DEGTALSRLG LKRYCCRRMI DATA SEQUENCE LTHVDLIEKF LRYNP 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.435 176.300 0.224 0.000 1.140 1 M CA 0.000 55.492 55.300 0.321 0.000 0.988 1 M CB 0.000 32.798 32.600 0.331 0.000 1.302 2 I N 1.135 121.800 120.570 0.157 0.000 8.813 2 I HA -0.183 3.987 4.170 0.000 0.000 0.126 2 I C -0.105 175.756 176.117 -0.426 0.000 1.855 2 I CA 0.617 61.867 61.300 -0.083 0.000 2.050 2 I CB -0.754 37.217 38.000 -0.048 0.000 3.888 2 I HN 0.344 nan 8.210 nan 0.000 0.173 3 V N 8.169 127.612 119.914 -0.784 0.000 3.209 3 V HA 0.069 4.189 4.120 0.000 0.000 0.305 3 V C -1.745 173.990 176.094 -0.598 0.000 1.127 3 V CA -0.446 61.202 62.300 -1.087 0.000 1.235 3 V CB 0.378 31.706 31.823 -0.826 0.000 0.987 3 V HN 0.633 nan 8.190 nan 0.000 0.499 4 P HA 0.361 nan 4.420 nan 0.000 0.290 4 P C -0.978 176.126 177.300 -0.326 0.000 1.275 4 P CA -0.441 62.429 63.100 -0.384 0.000 0.841 4 P CB 1.012 32.446 31.700 -0.443 0.000 1.042 5 V N 4.315 124.068 119.914 -0.268 0.000 2.530 5 V HA 0.257 4.377 4.120 0.000 0.000 0.282 5 V C 0.437 176.378 176.094 -0.255 0.000 1.048 5 V CA -0.366 61.811 62.300 -0.205 0.000 0.997 5 V CB -0.536 31.197 31.823 -0.150 0.000 0.987 5 V HN 0.633 nan 8.190 nan 0.000 0.477 6 R N 1.602 121.978 120.500 -0.208 0.000 1.235 6 R HA -0.191 4.149 4.340 0.000 0.000 0.398 6 R C -0.070 176.030 176.300 -0.334 0.000 1.356 6 R CA 0.281 56.254 56.100 -0.212 0.000 1.398 6 R CB -1.044 29.160 30.300 -0.160 0.000 3.821 6 R HN 0.882 nan 8.270 nan 0.000 0.466 7 C N 5.830 124.987 119.300 -0.239 0.000 2.610 7 C HA 0.193 4.653 4.460 0.000 0.000 0.382 7 C C 1.918 176.838 174.990 -0.117 0.000 1.287 7 C CA -0.496 58.397 59.018 -0.207 0.000 1.640 7 C CB -1.719 25.969 27.740 -0.087 0.000 2.335 7 C HN 0.619 nan 8.230 nan 0.000 0.577 8 F N 4.043 123.967 119.950 -0.044 0.000 2.064 8 F HA -0.313 4.214 4.527 0.000 0.000 0.293 8 F C 2.615 178.392 175.800 -0.037 0.000 1.086 8 F CA 2.348 60.327 58.000 -0.036 0.000 1.242 8 F CB -1.190 37.793 39.000 -0.028 0.000 0.970 8 F HN 0.738 nan 8.300 nan 0.000 0.494 9 S N 0.338 116.147 115.700 0.181 0.000 2.380 9 S HA -0.278 4.192 4.470 0.000 0.000 0.213 9 S C 2.210 176.819 174.600 0.015 0.000 1.037 9 S CA 1.362 59.602 58.200 0.066 0.000 1.034 9 S CB -1.447 61.764 63.200 0.018 0.000 1.022 9 S HN 0.611 nan 8.310 nan 0.000 0.418 10 C N 0.061 119.349 119.300 -0.020 0.000 2.512 10 C HA 0.693 5.153 4.460 0.000 0.000 0.276 10 C C 2.360 177.330 174.990 -0.033 0.000 1.368 10 C CA 0.087 59.084 59.018 -0.035 0.000 1.755 10 C CB -0.789 26.917 27.740 -0.057 0.000 2.008 10 C HN 1.222 nan 8.230 nan 0.000 0.511 11 G N 0.745 109.519 108.800 -0.043 0.000 2.284 11 G HA2 -0.214 3.746 3.960 0.000 0.000 0.216 11 G HA3 -0.214 3.746 3.960 0.000 0.000 0.216 11 G C 0.267 175.128 174.900 -0.065 0.000 1.009 11 G CA 0.245 45.312 45.100 -0.055 0.000 0.625 11 G HN 0.825 nan 8.290 nan 0.000 0.501 12 K N 1.133 121.499 120.400 -0.057 0.000 2.580 12 K HA 0.263 4.583 4.320 0.000 0.000 0.278 12 K C 1.031 177.591 176.600 -0.067 0.000 0.960 12 K CA 0.437 56.693 56.287 -0.052 0.000 0.988 12 K CB 0.265 32.738 32.500 -0.045 0.000 0.887 12 K HN 0.199 nan 8.250 nan 0.000 0.509 13 V N 3.306 123.186 119.914 -0.056 0.000 3.051 13 V HA 0.033 4.153 4.120 0.000 0.000 0.306 13 V C 1.053 177.108 176.094 -0.065 0.000 1.083 13 V CA -0.157 62.105 62.300 -0.064 0.000 1.104 13 V CB 1.415 33.211 31.823 -0.046 0.000 1.027 13 V HN 0.812 nan 8.190 nan 0.000 0.483 14 V N 0.665 120.531 119.914 -0.079 0.000 3.273 14 V HA 0.175 4.295 4.120 0.000 0.000 0.208 14 V C 2.116 178.179 176.094 -0.052 0.000 1.464 14 V CA 0.717 62.975 62.300 -0.070 0.000 1.270 14 V CB -0.644 31.110 31.823 -0.114 0.000 1.161 14 V HN 0.928 nan 8.190 nan 0.000 0.512 15 G N 2.026 110.769 108.800 -0.095 0.000 2.743 15 G HA2 -0.338 3.623 3.960 0.000 0.000 0.222 15 G HA3 -0.338 3.623 3.960 0.000 0.000 0.222 15 G C 0.873 175.777 174.900 0.006 0.000 1.085 15 G CA 1.932 46.981 45.100 -0.085 0.000 0.716 15 G HN 0.762 nan 8.290 nan 0.000 0.604 16 D N 0.230 120.651 120.400 0.034 0.000 2.259 16 D HA 0.038 4.678 4.640 0.000 0.000 0.216 16 D C 1.950 178.329 176.300 0.133 0.000 0.961 16 D CA 0.476 54.520 54.000 0.074 0.000 0.878 16 D CB -0.531 40.294 40.800 0.043 0.000 1.009 16 D HN 0.135 nan 8.370 nan 0.000 0.490 17 K N 0.172 120.649 120.400 0.128 0.000 2.589 17 K HA -0.036 4.284 4.320 0.000 0.000 0.195 17 K C 1.306 178.092 176.600 0.310 0.000 1.040 17 K CA 0.293 56.682 56.287 0.169 0.000 0.950 17 K CB -0.456 32.118 32.500 0.123 0.000 0.781 17 K HN 0.394 nan 8.250 nan 0.000 0.486 18 W N 1.648 122.992 121.300 0.073 0.000 2.289 18 W HA -0.323 4.337 4.660 0.000 0.000 0.328 18 W C 1.331 177.944 176.519 0.155 0.000 1.241 18 W CA 1.571 58.996 57.345 0.133 0.000 1.221 18 W CB -0.052 29.462 29.460 0.089 0.000 1.175 18 W HN 0.154 nan 8.180 nan 0.000 0.457 19 E N 0.205 120.490 120.200 0.143 0.000 2.118 19 E HA -0.215 4.135 4.350 0.000 0.000 0.195 19 E C 2.150 178.705 176.600 -0.075 0.000 0.992 19 E CA 1.815 58.165 56.400 -0.082 0.000 0.804 19 E CB -0.502 29.213 29.700 0.024 0.000 0.741 19 E HN 0.171 nan 8.360 nan 0.000 0.458 20 S N 0.509 116.227 115.700 0.031 0.000 2.359 20 S HA -0.206 4.264 4.470 0.000 0.000 0.224 20 S C 1.732 176.346 174.600 0.024 0.000 1.035 20 S CA 1.437 59.656 58.200 0.032 0.000 1.018 20 S CB -0.416 62.828 63.200 0.074 0.000 0.876 20 S HN 0.387 nan 8.310 nan 0.000 0.448 21 Y N 2.516 122.774 120.300 -0.070 0.000 2.092 21 Y HA -0.058 4.492 4.550 0.000 0.000 0.282 21 Y C 2.052 177.828 175.900 -0.207 0.000 1.126 21 Y CA 1.261 59.305 58.100 -0.094 0.000 1.111 21 Y CB -0.988 37.457 38.460 -0.025 0.000 0.987 21 Y HN 0.179 nan 8.280 nan 0.000 0.489 22 L N 1.587 122.408 121.223 -0.670 0.000 2.563 22 L HA -0.221 4.120 4.340 0.000 0.000 0.230 22 L C 1.328 177.910 176.870 -0.481 0.000 1.162 22 L CA 2.006 56.363 54.840 -0.804 0.000 0.812 22 L CB -1.314 40.195 42.059 -0.917 0.000 0.935 22 L HN 0.410 nan 8.230 nan 0.000 0.451 23 N N -1.196 117.305 118.700 -0.332 0.000 2.428 23 N HA 0.054 4.794 4.740 0.000 0.000 0.181 23 N C 1.463 176.867 175.510 -0.176 0.000 1.028 23 N CA 0.619 53.546 53.050 -0.205 0.000 0.877 23 N CB -0.094 38.317 38.487 -0.126 0.000 1.064 23 N HN 0.363 nan 8.380 nan 0.000 0.434 24 L N 0.830 121.955 121.223 -0.163 0.000 2.642 24 L HA -0.071 4.269 4.340 0.000 0.000 0.236 24 L C 1.149 177.934 176.870 -0.142 0.000 1.169 24 L CA 0.421 55.194 54.840 -0.112 0.000 0.851 24 L CB -0.470 41.556 42.059 -0.054 0.000 0.968 24 L HN 0.271 nan 8.230 nan 0.000 0.453 25 L N -1.489 119.603 121.223 -0.218 0.000 2.639 25 L HA -0.014 4.326 4.340 0.000 0.000 0.183 25 L C 2.412 179.194 176.870 -0.147 0.000 1.308 25 L CA 0.318 55.036 54.840 -0.203 0.000 0.875 25 L CB -0.826 41.048 42.059 -0.308 0.000 1.189 25 L HN 0.086 nan 8.230 nan 0.000 0.523 26 Q N 0.407 120.111 119.800 -0.160 0.000 2.133 26 Q HA -0.245 4.095 4.340 0.000 0.000 0.208 26 Q C 1.869 177.817 176.000 -0.087 0.000 0.991 26 Q CA 1.963 57.698 55.803 -0.114 0.000 0.867 26 Q CB 0.194 28.862 28.738 -0.116 0.000 0.911 26 Q HN 0.447 nan 8.270 nan 0.000 0.417 27 E N -0.049 120.098 120.200 -0.089 0.000 2.057 27 E HA -0.076 4.274 4.350 0.000 0.000 0.191 27 E C 1.195 177.762 176.600 -0.055 0.000 0.959 27 E CA 0.768 57.129 56.400 -0.064 0.000 0.828 27 E CB 0.016 29.680 29.700 -0.060 0.000 0.800 27 E HN 0.329 nan 8.360 nan 0.000 0.460 28 D N 1.342 121.707 120.400 -0.058 0.000 2.358 28 D HA -0.009 4.631 4.640 0.000 0.000 0.241 28 D C -0.650 175.624 176.300 -0.043 0.000 1.094 28 D CA 0.247 54.221 54.000 -0.043 0.000 0.907 28 D CB -0.248 40.530 40.800 -0.037 0.000 0.893 28 D HN 0.124 nan 8.370 nan 0.000 0.528 29 E N 0.264 120.432 120.200 -0.053 0.000 2.012 29 E HA -0.229 4.121 4.350 0.000 0.000 0.171 29 E C -0.435 176.143 176.600 -0.038 0.000 1.512 29 E CA 0.182 56.553 56.400 -0.048 0.000 0.577 29 E CB -0.642 29.036 29.700 -0.037 0.000 1.034 29 E HN 0.461 nan 8.360 nan 0.000 0.293 30 L N 1.310 122.507 121.223 -0.044 0.000 2.256 30 L HA 0.383 4.723 4.340 0.000 0.000 0.261 30 L C 0.108 176.968 176.870 -0.017 0.000 1.022 30 L CA -1.133 53.693 54.840 -0.024 0.000 0.828 30 L CB 1.326 43.376 42.059 -0.015 0.000 1.374 30 L HN 0.213 nan 8.230 nan 0.000 0.436 31 D N -0.269 120.134 120.400 0.006 0.000 2.274 31 D HA 0.132 4.772 4.640 0.000 0.000 0.239 31 D C 0.361 176.692 176.300 0.052 0.000 1.104 31 D CA -0.417 53.595 54.000 0.021 0.000 0.840 31 D CB 1.826 42.639 40.800 0.021 0.000 1.100 31 D HN 0.410 nan 8.370 nan 0.000 0.477 32 E N 2.440 122.685 120.200 0.076 0.000 2.164 32 E HA -0.280 4.070 4.350 0.000 0.000 0.233 32 E C 2.171 178.859 176.600 0.148 0.000 1.073 32 E CA 2.556 59.053 56.400 0.162 0.000 0.941 32 E CB -0.869 28.936 29.700 0.176 0.000 0.820 32 E HN 0.771 nan 8.360 nan 0.000 0.486 33 G N -0.728 108.131 108.800 0.098 0.000 2.545 33 G HA2 -0.360 3.600 3.960 0.000 0.000 0.222 33 G HA3 -0.360 3.600 3.960 0.000 0.000 0.222 33 G C 1.659 176.601 174.900 0.071 0.000 1.126 33 G CA 1.800 46.946 45.100 0.076 0.000 0.754 33 G HN 0.331 nan 8.290 nan 0.000 0.583 34 T N 1.133 115.726 114.554 0.065 0.000 2.851 34 T HA 0.230 4.580 4.350 0.000 0.000 0.262 34 T C 2.846 177.587 174.700 0.069 0.000 1.043 34 T CA 1.169 63.302 62.100 0.055 0.000 1.140 34 T CB -0.319 68.572 68.868 0.039 0.000 0.872 34 T HN 0.400 nan 8.240 nan 0.000 0.446 35 A N 1.968 124.845 122.820 0.095 0.000 1.873 35 A HA -0.084 4.236 4.320 0.000 0.000 0.218 35 A C 2.281 179.952 177.584 0.144 0.000 1.193 35 A CA 1.410 53.523 52.037 0.127 0.000 0.629 35 A CB -1.034 18.077 19.000 0.185 0.000 0.826 35 A HN 0.455 nan 8.150 nan 0.000 0.447 36 L N -0.688 120.622 121.223 0.145 0.000 1.970 36 L HA -0.212 4.128 4.340 0.000 0.000 0.212 36 L C 2.828 179.734 176.870 0.059 0.000 1.071 36 L CA 1.846 56.733 54.840 0.079 0.000 0.751 36 L CB -0.993 41.088 42.059 0.036 0.000 0.889 36 L HN 0.348 nan 8.230 nan 0.000 0.432 37 S N -0.699 115.034 115.700 0.055 0.000 2.423 37 S HA -0.252 4.218 4.470 0.000 0.000 0.238 37 S C 2.028 176.652 174.600 0.041 0.000 1.028 37 S CA 1.541 59.767 58.200 0.043 0.000 1.000 37 S CB -0.369 62.855 63.200 0.041 0.000 0.797 37 S HN 0.325 nan 8.310 nan 0.000 0.487 38 R N 0.439 120.968 120.500 0.049 0.000 2.193 38 R HA 0.165 4.505 4.340 0.000 0.000 0.213 38 R C 1.289 177.617 176.300 0.046 0.000 1.055 38 R CA 0.667 56.794 56.100 0.044 0.000 0.995 38 R CB -0.045 30.282 30.300 0.045 0.000 0.893 38 R HN 0.329 nan 8.270 nan 0.000 0.459 39 L N -0.349 120.908 121.223 0.057 0.000 2.653 39 L HA 0.308 4.648 4.340 0.000 0.000 0.231 39 L C 1.017 177.908 176.870 0.035 0.000 1.153 39 L CA 0.487 55.360 54.840 0.055 0.000 0.933 39 L CB 0.854 42.960 42.059 0.079 0.000 1.175 39 L HN 0.520 nan 8.230 nan 0.000 0.473 40 G N 0.075 108.892 108.800 0.028 0.000 2.179 40 G HA2 -0.283 3.677 3.960 0.000 0.000 0.260 40 G HA3 -0.283 3.677 3.960 0.000 0.000 0.260 40 G C 0.346 175.253 174.900 0.012 0.000 0.977 40 G CA -0.246 44.865 45.100 0.018 0.000 0.641 40 G HN 0.216 nan 8.290 nan 0.000 0.533 41 L N 1.036 122.267 121.223 0.012 0.000 2.454 41 L HA 0.301 4.641 4.340 0.000 0.000 0.284 41 L C 1.650 178.530 176.870 0.016 0.000 1.139 41 L CA 0.491 55.334 54.840 0.004 0.000 0.911 41 L CB 0.903 42.957 42.059 -0.008 0.000 1.262 41 L HN 0.381 nan 8.230 nan 0.000 0.453 42 K N 4.630 125.038 120.400 0.013 0.000 2.168 42 K HA 0.080 4.400 4.320 0.000 0.000 0.201 42 K C 0.796 177.422 176.600 0.045 0.000 1.049 42 K CA 0.023 56.327 56.287 0.027 0.000 0.974 42 K CB 0.401 32.913 32.500 0.019 0.000 0.792 42 K HN 0.523 nan 8.250 nan 0.000 0.463 43 R N 0.681 121.188 120.500 0.012 0.000 2.536 43 R HA 0.091 4.431 4.340 0.000 0.000 0.279 43 R C 0.817 177.123 176.300 0.010 0.000 1.001 43 R CA -0.491 55.606 56.100 -0.005 0.000 1.027 43 R CB -0.002 30.210 30.300 -0.146 0.000 1.096 43 R HN 0.230 nan 8.270 nan 0.000 0.502 44 Y N 0.030 120.338 120.300 0.013 0.000 2.256 44 Y HA -0.228 4.322 4.550 0.000 0.000 0.288 44 Y C 2.306 178.219 175.900 0.021 0.000 1.155 44 Y CA 0.784 58.894 58.100 0.016 0.000 1.203 44 Y CB -1.212 37.258 38.460 0.017 0.000 0.980 44 Y HN 0.705 nan 8.280 nan 0.000 0.530 45 C N 0.807 119.935 119.300 -0.286 0.000 2.388 45 C HA -0.268 4.192 4.460 0.000 0.000 0.277 45 C C 2.629 177.601 174.990 -0.030 0.000 1.210 45 C CA 0.600 59.525 59.018 -0.155 0.000 1.743 45 C CB -1.697 25.900 27.740 -0.239 0.000 2.047 45 C HN 0.762 nan 8.230 nan 0.000 0.458 46 C N 0.559 119.828 119.300 -0.052 0.000 2.489 46 C HA 0.047 4.507 4.460 0.000 0.000 0.279 46 C C 2.892 177.880 174.990 -0.004 0.000 1.266 46 C CA 0.881 59.883 59.018 -0.028 0.000 1.707 46 C CB -1.589 26.125 27.740 -0.043 0.000 2.059 46 C HN 0.627 nan 8.230 nan 0.000 0.481 47 R N 1.673 122.179 120.500 0.011 0.000 2.162 47 R HA -0.293 4.047 4.340 0.000 0.000 0.245 47 R C 2.455 178.774 176.300 0.032 0.000 1.129 47 R CA 2.753 58.868 56.100 0.026 0.000 0.940 47 R CB -0.386 29.960 30.300 0.077 0.000 0.875 47 R HN 0.710 nan 8.270 nan 0.000 0.437 48 R N 0.133 120.679 120.500 0.077 0.000 2.127 48 R HA -0.140 4.200 4.340 0.000 0.000 0.238 48 R C 1.976 178.325 176.300 0.082 0.000 1.134 48 R CA 1.869 58.022 56.100 0.090 0.000 0.975 48 R CB -0.732 29.641 30.300 0.122 0.000 0.865 48 R HN 0.140 nan 8.270 nan 0.000 0.447 49 M N 0.526 120.168 119.600 0.070 0.000 2.106 49 M HA -0.096 4.384 4.480 0.000 0.000 0.259 49 M C 1.536 177.862 176.300 0.043 0.000 1.068 49 M CA 1.663 57.006 55.300 0.072 0.000 1.100 49 M CB -0.070 32.534 32.600 0.007 0.000 1.351 49 M HN 0.280 nan 8.290 nan 0.000 0.404 50 I N -1.304 119.264 120.570 -0.004 0.000 2.272 50 I HA -0.138 4.032 4.170 0.000 0.000 0.235 50 I C 2.221 178.369 176.117 0.052 0.000 1.071 50 I CA 0.673 61.965 61.300 -0.013 0.000 1.374 50 I CB -1.837 36.035 38.000 -0.212 0.000 1.121 50 I HN 0.297 nan 8.210 nan 0.000 0.420 51 L N 1.041 122.240 121.223 -0.039 0.000 2.113 51 L HA -0.301 4.039 4.340 0.000 0.000 0.221 51 L C 2.250 179.207 176.870 0.144 0.000 1.084 51 L CA 2.349 57.224 54.840 0.057 0.000 0.787 51 L CB -1.146 40.946 42.059 0.054 0.000 0.893 51 L HN 0.284 nan 8.230 nan 0.000 0.440 52 T N -1.700 112.933 114.554 0.131 0.000 2.697 52 T HA -0.096 4.254 4.350 0.000 0.000 0.244 52 T C 0.372 175.164 174.700 0.154 0.000 1.090 52 T CA 0.388 62.566 62.100 0.130 0.000 1.255 52 T CB -0.493 68.442 68.868 0.112 0.000 0.931 52 T HN 0.615 nan 8.240 nan 0.000 0.406 53 H N 1.323 120.434 119.070 0.069 0.000 3.058 53 H HA -0.150 4.406 4.556 0.000 0.000 0.278 53 H C -1.361 174.009 175.328 0.070 0.000 0.865 53 H CA 0.340 56.403 56.048 0.026 0.000 1.371 53 H CB -0.055 29.646 29.762 -0.102 0.000 1.174 53 H HN 0.084 nan 8.280 nan 0.000 0.577 54 V N 6.113 125.580 119.914 -0.745 0.000 2.407 54 V HA -0.020 4.100 4.120 0.000 0.000 0.291 54 V C 0.421 176.107 176.094 -0.679 0.000 1.018 54 V CA -0.548 61.431 62.300 -0.536 0.000 0.842 54 V CB 1.459 33.169 31.823 -0.187 0.000 0.996 54 V HN 0.778 nan 8.190 nan 0.000 0.426 55 D N 3.919 124.057 120.400 -0.436 0.000 2.911 55 D HA 0.116 4.756 4.640 0.000 0.000 0.233 55 D C 1.528 177.839 176.300 0.017 0.000 1.134 55 D CA 0.327 54.309 54.000 -0.030 0.000 1.011 55 D CB -0.072 40.912 40.800 0.306 0.000 1.174 55 D HN 0.565 nan 8.370 nan 0.000 0.440 56 L N 0.362 121.551 121.223 -0.056 0.000 2.089 56 L HA -0.246 4.095 4.340 0.000 0.000 0.213 56 L C 2.422 179.127 176.870 -0.275 0.000 1.079 56 L CA 0.843 55.541 54.840 -0.236 0.000 0.758 56 L CB -0.709 41.179 42.059 -0.286 0.000 0.891 56 L HN 0.433 nan 8.230 nan 0.000 0.433 57 I N 0.214 120.924 120.570 0.233 0.000 2.091 57 I HA -0.391 3.779 4.170 0.000 0.000 0.240 57 I C 2.692 178.986 176.117 0.295 0.000 1.046 57 I CA 1.754 63.398 61.300 0.573 0.000 1.306 57 I CB -0.141 38.074 38.000 0.358 0.000 1.018 57 I HN 0.366 nan 8.210 nan 0.000 0.404 58 E N 1.080 121.383 120.200 0.172 0.000 2.136 58 E HA -0.295 4.055 4.350 0.000 0.000 0.202 58 E C 2.053 178.702 176.600 0.081 0.000 1.019 58 E CA 1.894 58.373 56.400 0.131 0.000 0.819 58 E CB -0.311 29.460 29.700 0.118 0.000 0.739 58 E HN 0.672 nan 8.360 nan 0.000 0.458 59 K N -0.514 119.871 120.400 -0.024 0.000 2.288 59 K HA -0.046 4.274 4.320 0.000 0.000 0.201 59 K C 2.106 178.752 176.600 0.076 0.000 1.048 59 K CA 0.541 56.791 56.287 -0.061 0.000 0.956 59 K CB -0.141 32.253 32.500 -0.177 0.000 0.746 59 K HN 0.062 nan 8.250 nan 0.000 0.461 60 F N 1.743 121.816 119.950 0.206 0.000 2.098 60 F HA -0.061 4.466 4.527 0.000 0.000 0.294 60 F C 2.232 178.225 175.800 0.322 0.000 1.107 60 F CA 0.805 58.970 58.000 0.275 0.000 1.234 60 F CB -0.942 38.128 39.000 0.118 0.000 1.002 60 F HN -0.160 nan 8.300 nan 0.000 0.472 61 L N -0.213 121.245 121.223 0.392 0.000 2.064 61 L HA -0.292 4.048 4.340 0.000 0.000 0.216 61 L C 2.322 179.310 176.870 0.197 0.000 1.077 61 L CA 1.591 56.579 54.840 0.245 0.000 0.766 61 L CB -0.773 41.389 42.059 0.172 0.000 0.890 61 L HN 0.065 nan 8.230 nan 0.000 0.435 62 R N -1.132 119.448 120.500 0.134 0.000 2.421 62 R HA -0.165 4.175 4.340 0.000 0.000 0.208 62 R C 1.253 177.492 176.300 -0.102 0.000 1.103 62 R CA 0.622 56.720 56.100 -0.004 0.000 1.065 62 R CB -0.069 30.181 30.300 -0.083 0.000 0.839 62 R HN 0.291 nan 8.270 nan 0.000 0.480 63 Y N -1.443 118.901 120.300 0.074 0.000 2.993 63 Y HA 0.087 4.637 4.550 0.000 0.000 0.218 63 Y C 1.666 177.594 175.900 0.047 0.000 0.928 63 Y CA 0.957 59.096 58.100 0.065 0.000 0.974 63 Y CB -0.027 38.486 38.460 0.087 0.000 1.080 63 Y HN 0.044 nan 8.280 nan 0.000 0.464 64 N N -1.895 116.952 118.700 0.245 0.000 2.685 64 N HA 0.199 4.939 4.740 0.000 0.000 0.245 64 N C -2.332 173.236 175.510 0.096 0.000 1.596 64 N CA -0.043 53.086 53.050 0.131 0.000 1.442 64 N CB -0.770 37.788 38.487 0.118 0.000 0.812 64 N HN 0.294 nan 8.380 nan 0.000 1.010 65 P HA 0.000 nan 4.420 nan 0.000 0.000 65 P CA 0.000 63.130 63.100 0.050 0.000 0.000 65 P CB 0.000 31.723 31.700 0.039 0.000 0.000