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 2r93_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 0.000 176.351 176.300 0.086 0.000 1.140 1 M CA 0.000 55.450 55.300 0.251 0.000 0.988 1 M CB 0.000 32.728 32.600 0.213 0.000 1.302 2 I N 0.042 120.656 120.570 0.074 0.000 8.987 2 I HA -0.187 3.983 4.170 0.000 0.000 0.126 2 I C -0.040 175.782 176.117 -0.492 0.000 1.864 2 I CA 0.394 61.630 61.300 -0.107 0.000 2.042 2 I CB -0.874 37.082 38.000 -0.073 0.000 3.930 2 I HN 0.052 nan 8.210 nan 0.000 0.170 3 V N 6.771 126.401 119.914 -0.473 0.000 2.999 3 V HA 0.134 4.255 4.120 0.000 0.000 0.307 3 V C -1.867 173.954 176.094 -0.454 0.000 1.084 3 V CA -0.707 61.201 62.300 -0.653 0.000 1.155 3 V CB 0.619 32.264 31.823 -0.298 0.000 0.975 3 V HN 0.590 nan 8.190 nan 0.000 0.490 4 P HA 0.280 nan 4.420 nan 0.000 0.291 4 P C -0.503 176.726 177.300 -0.118 0.000 1.340 4 P CA -0.304 62.663 63.100 -0.221 0.000 0.799 4 P CB 0.724 32.270 31.700 -0.257 0.000 0.917 5 V N 5.631 125.511 119.914 -0.056 0.000 2.720 5 V HA -0.071 4.049 4.120 0.000 0.000 0.307 5 V C 0.962 177.056 176.094 -0.002 0.000 1.071 5 V CA 0.099 62.388 62.300 -0.020 0.000 1.199 5 V CB -0.908 30.915 31.823 -0.001 0.000 0.900 5 V HN 0.718 nan 8.190 nan 0.000 0.494 6 R N 0.995 121.493 120.500 -0.004 0.000 1.556 6 R HA -0.191 4.149 4.340 0.000 0.000 0.492 6 R C -0.138 176.152 176.300 -0.017 0.000 1.343 6 R CA 0.424 56.527 56.100 0.005 0.000 1.479 6 R CB -0.927 29.393 30.300 0.033 0.000 3.646 6 R HN 0.873 nan 8.270 nan 0.000 0.522 7 C N 2.462 121.748 119.300 -0.024 0.000 2.463 7 C HA 0.411 4.871 4.460 0.000 0.000 0.380 7 C C 1.949 176.991 174.990 0.088 0.000 1.264 7 C CA -0.627 58.343 59.018 -0.080 0.000 2.161 7 C CB -0.303 27.395 27.740 -0.070 0.000 2.515 7 C HN 0.593 nan 8.230 nan 0.000 0.565 8 F N 2.610 122.535 119.950 -0.042 0.000 2.000 8 F HA -0.131 4.396 4.527 0.000 0.000 0.295 8 F C 2.666 178.440 175.800 -0.043 0.000 1.159 8 F CA 1.419 59.393 58.000 -0.043 0.000 1.171 8 F CB -0.859 38.113 39.000 -0.047 0.000 0.971 8 F HN 0.682 nan 8.300 nan 0.000 0.479 9 S N 0.360 116.161 115.700 0.169 0.000 2.389 9 S HA -0.343 4.127 4.470 0.000 0.000 0.229 9 S C 2.096 176.712 174.600 0.027 0.000 1.048 9 S CA 1.852 60.083 58.200 0.052 0.000 1.117 9 S CB -1.091 62.096 63.200 -0.021 0.000 1.020 9 S HN 0.692 nan 8.310 nan 0.000 0.430 10 C N 0.175 119.484 119.300 0.016 0.000 2.602 10 C HA 0.612 5.072 4.460 0.000 0.000 0.282 10 C C 2.161 177.166 174.990 0.024 0.000 1.313 10 C CA 0.651 59.677 59.018 0.013 0.000 1.699 10 C CB -0.677 27.067 27.740 0.007 0.000 2.124 10 C HN 0.832 nan 8.230 nan 0.000 0.509 11 G N 0.380 109.198 108.800 0.029 0.000 2.227 11 G HA2 -0.098 3.862 3.960 0.000 0.000 0.168 11 G HA3 -0.098 3.862 3.960 0.000 0.000 0.168 11 G C -0.031 174.882 174.900 0.022 0.000 1.006 11 G CA 0.141 45.261 45.100 0.034 0.000 0.684 11 G HN 0.791 nan 8.290 nan 0.000 0.489 12 K N 1.789 122.197 120.400 0.014 0.000 2.379 12 K HA 0.457 4.778 4.320 0.000 0.000 0.284 12 K C 1.151 177.755 176.600 0.008 0.000 1.044 12 K CA -0.372 55.922 56.287 0.011 0.000 0.974 12 K CB 0.622 33.128 32.500 0.010 0.000 0.962 12 K HN 0.094 nan 8.250 nan 0.000 0.474 13 V N 4.411 124.332 119.914 0.013 0.000 2.790 13 V HA -0.117 4.004 4.120 0.000 0.000 0.304 13 V C 0.647 176.748 176.094 0.012 0.000 1.142 13 V CA 0.485 62.794 62.300 0.014 0.000 1.282 13 V CB 0.664 32.499 31.823 0.019 0.000 0.877 13 V HN 0.668 nan 8.190 nan 0.000 0.504 14 V N 3.278 123.197 119.914 0.008 0.000 3.823 14 V HA 0.236 4.356 4.120 0.000 0.000 0.511 14 V C 1.345 177.456 176.094 0.028 0.000 1.722 14 V CA 0.443 62.751 62.300 0.014 0.000 2.032 14 V CB 0.415 32.226 31.823 -0.021 0.000 1.128 14 V HN 0.950 nan 8.190 nan 0.000 0.581 15 G N 0.831 109.649 108.800 0.031 0.000 2.683 15 G HA2 -0.037 3.923 3.960 0.000 0.000 0.213 15 G HA3 -0.037 3.923 3.960 0.000 0.000 0.213 15 G C 0.799 175.751 174.900 0.086 0.000 1.142 15 G CA 1.083 46.205 45.100 0.036 0.000 0.793 15 G HN 0.683 nan 8.290 nan 0.000 0.534 16 D N 0.772 121.228 120.400 0.093 0.000 2.338 16 D HA 0.060 4.700 4.640 0.000 0.000 0.224 16 D C 1.922 178.313 176.300 0.151 0.000 0.967 16 D CA 0.300 54.367 54.000 0.111 0.000 0.896 16 D CB -0.229 40.617 40.800 0.075 0.000 1.028 16 D HN -0.023 nan 8.370 nan 0.000 0.493 17 K N 0.343 120.827 120.400 0.139 0.000 2.304 17 K HA -0.150 4.170 4.320 0.000 0.000 0.204 17 K C 1.392 178.138 176.600 0.244 0.000 1.044 17 K CA 0.909 57.288 56.287 0.154 0.000 0.932 17 K CB -0.466 32.105 32.500 0.118 0.000 0.735 17 K HN 0.428 nan 8.250 nan 0.000 0.468 18 W N 1.445 122.791 121.300 0.076 0.000 2.309 18 W HA -0.297 4.363 4.660 0.000 0.000 0.326 18 W C 1.545 178.149 176.519 0.141 0.000 1.222 18 W CA 1.696 59.112 57.345 0.119 0.000 1.237 18 W CB -0.307 29.221 29.460 0.113 0.000 1.180 18 W HN 0.166 nan 8.180 nan 0.000 0.456 19 E N 0.034 120.346 120.200 0.186 0.000 2.187 19 E HA -0.242 4.108 4.350 0.000 0.000 0.199 19 E C 2.196 178.767 176.600 -0.049 0.000 1.004 19 E CA 2.077 58.486 56.400 0.015 0.000 0.813 19 E CB -0.345 29.412 29.700 0.094 0.000 0.736 19 E HN 0.145 nan 8.360 nan 0.000 0.468 20 S N -0.220 115.488 115.700 0.013 0.000 2.355 20 S HA -0.158 4.312 4.470 0.000 0.000 0.222 20 S C 1.688 176.265 174.600 -0.039 0.000 1.031 20 S CA 1.003 59.202 58.200 -0.001 0.000 0.993 20 S CB -0.292 62.934 63.200 0.043 0.000 0.859 20 S HN 0.409 nan 8.310 nan 0.000 0.453 21 Y N 1.534 121.736 120.300 -0.163 0.000 2.263 21 Y HA 0.055 4.605 4.550 0.000 0.000 0.292 21 Y C 1.915 177.597 175.900 -0.363 0.000 1.130 21 Y CA 0.786 58.754 58.100 -0.220 0.000 1.179 21 Y CB -0.264 38.083 38.460 -0.189 0.000 0.998 21 Y HN 0.150 nan 8.280 nan 0.000 0.532 22 L N 1.082 122.006 121.223 -0.498 0.000 2.456 22 L HA -0.104 4.236 4.340 0.000 0.000 0.224 22 L C 1.423 178.049 176.870 -0.407 0.000 1.148 22 L CA 1.517 55.980 54.840 -0.627 0.000 0.825 22 L CB -1.166 40.421 42.059 -0.787 0.000 0.937 22 L HN 0.319 nan 8.230 nan 0.000 0.450 23 N N -1.279 117.234 118.700 -0.312 0.000 2.428 23 N HA 0.034 4.775 4.740 0.000 0.000 0.181 23 N C 1.341 176.720 175.510 -0.218 0.000 1.028 23 N CA 0.441 53.365 53.050 -0.209 0.000 0.877 23 N CB -0.025 38.383 38.487 -0.131 0.000 1.064 23 N HN 0.237 nan 8.380 nan 0.000 0.434 24 L N 0.993 122.073 121.223 -0.239 0.000 2.879 24 L HA -0.051 4.289 4.340 0.000 0.000 0.254 24 L C 0.949 177.652 176.870 -0.279 0.000 1.157 24 L CA 0.521 55.233 54.840 -0.214 0.000 0.886 24 L CB -0.419 41.534 42.059 -0.178 0.000 1.076 24 L HN 0.352 nan 8.230 nan 0.000 0.446 25 L N -2.101 118.930 121.223 -0.319 0.000 2.666 25 L HA -0.002 4.338 4.340 0.000 0.000 0.184 25 L C 2.300 179.053 176.870 -0.195 0.000 1.092 25 L CA 0.238 54.899 54.840 -0.299 0.000 0.857 25 L CB -0.140 41.666 42.059 -0.421 0.000 1.281 25 L HN 0.120 nan 8.230 nan 0.000 0.489 26 Q N 0.652 120.342 119.800 -0.183 0.000 1.967 26 Q HA -0.226 4.114 4.340 0.000 0.000 0.202 26 Q C 1.730 177.670 176.000 -0.100 0.000 0.985 26 Q CA 2.047 57.775 55.803 -0.125 0.000 0.839 26 Q CB 0.155 28.825 28.738 -0.113 0.000 0.906 26 Q HN 0.422 nan 8.270 nan 0.000 0.423 27 E N 0.333 120.474 120.200 -0.098 0.000 2.004 27 E HA -0.125 4.225 4.350 0.000 0.000 0.194 27 E C 0.775 177.330 176.600 -0.075 0.000 0.981 27 E CA 0.964 57.319 56.400 -0.076 0.000 0.842 27 E CB -0.016 29.643 29.700 -0.068 0.000 0.796 27 E HN 0.329 nan 8.360 nan 0.000 0.477 28 D N 2.159 122.510 120.400 -0.082 0.000 2.629 28 D HA -0.028 4.612 4.640 0.000 0.000 0.259 28 D C -0.795 175.456 176.300 -0.082 0.000 1.305 28 D CA 0.385 54.340 54.000 -0.074 0.000 0.937 28 D CB -0.765 39.990 40.800 -0.074 0.000 1.055 28 D HN 0.141 nan 8.370 nan 0.000 0.471 29 E N 0.509 120.660 120.200 -0.082 0.000 2.806 29 E HA -0.179 4.171 4.350 0.000 0.000 0.304 29 E C -0.156 176.399 176.600 -0.075 0.000 0.741 29 E CA 0.477 56.829 56.400 -0.080 0.000 1.133 29 E CB -0.090 29.574 29.700 -0.061 0.000 0.669 29 E HN 0.456 nan 8.360 nan 0.000 0.466 30 L N 2.222 123.388 121.223 -0.094 0.000 2.277 30 L HA 0.378 4.718 4.340 0.000 0.000 0.254 30 L C -0.335 176.488 176.870 -0.079 0.000 1.044 30 L CA -1.205 53.588 54.840 -0.078 0.000 0.842 30 L CB 1.656 43.666 42.059 -0.082 0.000 1.422 30 L HN 0.360 nan 8.230 nan 0.000 0.422 31 D N -0.505 119.865 120.400 -0.050 0.000 2.256 31 D HA 0.217 4.857 4.640 0.000 0.000 0.240 31 D C 0.328 176.624 176.300 -0.008 0.000 1.062 31 D CA -0.490 53.491 54.000 -0.031 0.000 0.832 31 D CB 1.991 42.782 40.800 -0.015 0.000 1.135 31 D HN 0.418 nan 8.370 nan 0.000 0.484 32 E N 2.300 122.508 120.200 0.013 0.000 2.520 32 E HA -0.310 4.041 4.350 0.000 0.000 0.248 32 E C 2.110 178.787 176.600 0.129 0.000 0.958 32 E CA 2.707 59.173 56.400 0.110 0.000 1.105 32 E CB -1.152 28.626 29.700 0.130 0.000 1.086 32 E HN 0.773 nan 8.360 nan 0.000 0.523 33 G N -0.733 108.119 108.800 0.088 0.000 2.663 33 G HA2 -0.414 3.546 3.960 0.000 0.000 0.222 33 G HA3 -0.414 3.546 3.960 0.000 0.000 0.222 33 G C 1.684 176.620 174.900 0.059 0.000 1.146 33 G CA 2.359 47.499 45.100 0.066 0.000 0.764 33 G HN 0.376 nan 8.290 nan 0.000 0.608 34 T N 1.675 116.253 114.554 0.040 0.000 2.595 34 T HA -0.014 4.336 4.350 0.000 0.000 0.264 34 T C 2.820 177.546 174.700 0.044 0.000 1.058 34 T CA 2.379 64.496 62.100 0.027 0.000 1.166 34 T CB -0.828 68.044 68.868 0.006 0.000 0.863 34 T HN 0.551 nan 8.240 nan 0.000 0.415 35 A N 1.537 124.384 122.820 0.045 0.000 1.944 35 A HA -0.206 4.114 4.320 0.000 0.000 0.222 35 A C 2.348 180.016 177.584 0.139 0.000 1.237 35 A CA 1.980 54.055 52.037 0.064 0.000 0.668 35 A CB -1.235 17.772 19.000 0.011 0.000 0.830 35 A HN 0.527 nan 8.150 nan 0.000 0.471 36 L N -1.049 120.279 121.223 0.175 0.000 2.017 36 L HA -0.166 4.174 4.340 0.000 0.000 0.208 36 L C 2.848 179.761 176.870 0.071 0.000 1.073 36 L CA 1.627 56.541 54.840 0.123 0.000 0.745 36 L CB -0.764 41.343 42.059 0.080 0.000 0.894 36 L HN 0.369 nan 8.230 nan 0.000 0.432 37 S N -0.567 115.166 115.700 0.055 0.000 2.402 37 S HA -0.239 4.231 4.470 0.000 0.000 0.233 37 S C 2.067 176.687 174.600 0.034 0.000 1.030 37 S CA 1.493 59.715 58.200 0.036 0.000 1.003 37 S CB -0.275 62.941 63.200 0.025 0.000 0.813 37 S HN 0.332 nan 8.310 nan 0.000 0.477 38 R N 0.658 121.180 120.500 0.038 0.000 2.075 38 R HA 0.136 4.476 4.340 0.000 0.000 0.226 38 R C 1.719 178.041 176.300 0.037 0.000 1.114 38 R CA 0.787 56.905 56.100 0.030 0.000 0.972 38 R CB -0.237 30.077 30.300 0.023 0.000 0.869 38 R HN 0.308 nan 8.270 nan 0.000 0.437 39 L N -0.002 121.254 121.223 0.054 0.000 2.633 39 L HA 0.067 4.408 4.340 0.000 0.000 0.235 39 L C 1.398 178.295 176.870 0.044 0.000 1.163 39 L CA 1.003 55.878 54.840 0.058 0.000 0.859 39 L CB 0.106 42.218 42.059 0.089 0.000 0.973 39 L HN 0.672 nan 8.230 nan 0.000 0.451 40 G N -0.683 108.139 108.800 0.037 0.000 2.234 40 G HA2 -0.261 3.699 3.960 0.000 0.000 0.235 40 G HA3 -0.261 3.699 3.960 0.000 0.000 0.235 40 G C 0.404 175.322 174.900 0.030 0.000 0.997 40 G CA -0.215 44.903 45.100 0.030 0.000 0.623 40 G HN 0.178 nan 8.290 nan 0.000 0.514 41 L N 1.676 122.918 121.223 0.031 0.000 2.617 41 L HA 0.211 4.551 4.340 0.000 0.000 0.282 41 L C 1.690 178.581 176.870 0.035 0.000 1.174 41 L CA 0.568 55.425 54.840 0.028 0.000 1.016 41 L CB 0.376 42.445 42.059 0.017 0.000 1.337 41 L HN 0.341 nan 8.230 nan 0.000 0.460 42 K N 4.075 124.498 120.400 0.038 0.000 2.019 42 K HA 0.022 4.342 4.320 0.000 0.000 0.209 42 K C 0.995 177.631 176.600 0.061 0.000 1.032 42 K CA 0.146 56.457 56.287 0.041 0.000 0.947 42 K CB 0.242 32.764 32.500 0.036 0.000 0.757 42 K HN 0.525 nan 8.250 nan 0.000 0.444 43 R N 1.714 122.272 120.500 0.097 0.000 2.490 43 R HA -0.015 4.325 4.340 0.000 0.000 0.280 43 R C 1.245 177.730 176.300 0.308 0.000 1.077 43 R CA -0.105 56.118 56.100 0.205 0.000 1.065 43 R CB -0.181 30.262 30.300 0.239 0.000 1.003 43 R HN 0.562 nan 8.270 nan 0.000 0.470 44 Y N 0.561 120.859 120.300 -0.002 0.000 2.172 44 Y HA -0.394 4.156 4.550 0.000 0.000 0.280 44 Y C 2.224 178.116 175.900 -0.014 0.000 1.209 44 Y CA 0.920 59.016 58.100 -0.006 0.000 1.171 44 Y CB -1.372 37.088 38.460 -0.000 0.000 0.965 44 Y HN 0.684 nan 8.280 nan 0.000 0.520 45 C N 1.694 120.944 119.300 -0.084 0.000 2.359 45 C HA -0.299 4.161 4.460 0.000 0.000 0.277 45 C C 2.708 177.650 174.990 -0.079 0.000 1.192 45 C CA 0.705 59.624 59.018 -0.165 0.000 1.759 45 C CB -1.947 25.689 27.740 -0.174 0.000 2.038 45 C HN 0.807 nan 8.230 nan 0.000 0.448 46 C N 0.200 119.478 119.300 -0.037 0.000 2.522 46 C HA 0.216 4.676 4.460 0.000 0.000 0.271 46 C C 2.718 177.685 174.990 -0.039 0.000 1.425 46 C CA 0.100 59.085 59.018 -0.054 0.000 1.751 46 C CB -1.813 25.910 27.740 -0.028 0.000 1.775 46 C HN 0.645 nan 8.230 nan 0.000 0.557 47 R N 1.913 122.417 120.500 0.007 0.000 2.052 47 R HA -0.086 4.255 4.340 0.000 0.000 0.226 47 R C 2.619 178.910 176.300 -0.014 0.000 1.145 47 R CA 1.786 57.895 56.100 0.015 0.000 0.952 47 R CB -0.168 30.179 30.300 0.078 0.000 0.847 47 R HN 0.616 nan 8.270 nan 0.000 0.431 48 R N 0.177 120.679 120.500 0.003 0.000 2.127 48 R HA -0.140 4.200 4.340 0.000 0.000 0.238 48 R C 1.910 178.174 176.300 -0.061 0.000 1.134 48 R CA 1.642 57.735 56.100 -0.011 0.000 0.975 48 R CB -0.848 29.451 30.300 -0.001 0.000 0.865 48 R HN 0.115 nan 8.270 nan 0.000 0.447 49 M N 0.654 120.184 119.600 -0.118 0.000 2.110 49 M HA -0.129 4.351 4.480 0.000 0.000 0.257 49 M C 1.778 178.008 176.300 -0.117 0.000 1.071 49 M CA 1.768 56.948 55.300 -0.200 0.000 1.096 49 M CB -0.224 32.225 32.600 -0.252 0.000 1.300 49 M HN 0.242 nan 8.290 nan 0.000 0.411 50 I N -0.764 119.754 120.570 -0.087 0.000 2.277 50 I HA -0.146 4.025 4.170 0.000 0.000 0.243 50 I C 2.219 178.303 176.117 -0.056 0.000 1.094 50 I CA 0.847 62.119 61.300 -0.046 0.000 1.393 50 I CB -1.594 36.299 38.000 -0.180 0.000 1.078 50 I HN 0.352 nan 8.210 nan 0.000 0.417 51 L N 0.412 121.570 121.223 -0.109 0.000 2.353 51 L HA -0.123 4.218 4.340 0.000 0.000 0.220 51 L C 1.892 178.785 176.870 0.038 0.000 1.133 51 L CA 1.852 56.668 54.840 -0.040 0.000 0.798 51 L CB -0.794 41.260 42.059 -0.009 0.000 0.922 51 L HN 0.126 nan 8.230 nan 0.000 0.445 52 T N -2.507 112.067 114.554 0.034 0.000 3.026 52 T HA 0.040 4.390 4.350 0.000 0.000 0.245 52 T C 0.469 175.207 174.700 0.063 0.000 1.004 52 T CA 0.014 62.142 62.100 0.046 0.000 1.069 52 T CB -0.302 68.581 68.868 0.026 0.000 1.005 52 T HN 0.487 nan 8.240 nan 0.000 0.472 53 H N 2.244 121.285 119.070 -0.048 0.000 3.167 53 H HA 0.106 4.662 4.556 0.000 0.000 0.306 53 H C -1.059 174.228 175.328 -0.069 0.000 0.965 53 H CA 0.199 56.180 56.048 -0.112 0.000 1.408 53 H CB 0.248 29.852 29.762 -0.264 0.000 1.406 53 H HN -0.005 nan 8.280 nan 0.000 0.576 54 V N 6.121 125.929 119.914 -0.177 0.000 2.328 54 V HA -0.059 4.061 4.120 0.000 0.000 0.278 54 V C 0.319 176.208 176.094 -0.341 0.000 1.021 54 V CA -0.518 61.635 62.300 -0.245 0.000 0.838 54 V CB 1.113 32.908 31.823 -0.048 0.000 0.999 54 V HN 0.816 nan 8.190 nan 0.000 0.447 55 D N 4.415 124.495 120.400 -0.533 0.000 2.736 55 D HA 0.088 4.728 4.640 0.000 0.000 0.228 55 D C 1.396 177.665 176.300 -0.053 0.000 1.077 55 D CA 0.333 54.183 54.000 -0.250 0.000 1.096 55 D CB -0.013 40.687 40.800 -0.168 0.000 1.138 55 D HN 0.531 nan 8.370 nan 0.000 0.461 56 L N 1.215 122.413 121.223 -0.042 0.000 2.013 56 L HA -0.234 4.106 4.340 0.000 0.000 0.212 56 L C 2.511 179.222 176.870 -0.265 0.000 1.073 56 L CA 0.916 55.622 54.840 -0.223 0.000 0.753 56 L CB -0.631 41.256 42.059 -0.286 0.000 0.890 56 L HN 0.446 nan 8.230 nan 0.000 0.432 57 I N 0.054 120.697 120.570 0.123 0.000 2.231 57 I HA -0.417 3.753 4.170 0.000 0.000 0.251 57 I C 2.579 178.811 176.117 0.192 0.000 1.076 57 I CA 1.637 63.165 61.300 0.381 0.000 1.347 57 I CB -0.092 38.072 38.000 0.273 0.000 1.038 57 I HN 0.395 nan 8.210 nan 0.000 0.429 58 E N 1.187 121.429 120.200 0.070 0.000 2.058 58 E HA -0.267 4.084 4.350 0.000 0.000 0.194 58 E C 2.120 178.723 176.600 0.005 0.000 0.997 58 E CA 1.721 58.152 56.400 0.051 0.000 0.801 58 E CB -0.309 29.415 29.700 0.040 0.000 0.746 58 E HN 0.656 nan 8.360 nan 0.000 0.450 59 K N -0.315 120.025 120.400 -0.100 0.000 2.211 59 K HA -0.062 4.258 4.320 0.000 0.000 0.203 59 K C 2.110 178.691 176.600 -0.033 0.000 1.050 59 K CA 0.701 56.903 56.287 -0.142 0.000 0.945 59 K CB -0.172 32.191 32.500 -0.228 0.000 0.732 59 K HN 0.026 nan 8.250 nan 0.000 0.451 60 F N 1.301 121.338 119.950 0.144 0.000 2.113 60 F HA -0.074 4.453 4.527 0.000 0.000 0.297 60 F C 2.009 177.962 175.800 0.256 0.000 1.103 60 F CA 0.822 58.985 58.000 0.272 0.000 1.248 60 F CB -0.763 38.333 39.000 0.159 0.000 0.999 60 F HN -0.122 nan 8.300 nan 0.000 0.475 61 L N -0.539 120.877 121.223 0.321 0.000 2.261 61 L HA -0.172 4.168 4.340 0.000 0.000 0.216 61 L C 1.898 178.840 176.870 0.120 0.000 1.114 61 L CA 1.023 55.979 54.840 0.194 0.000 0.777 61 L CB -0.459 41.681 42.059 0.134 0.000 0.910 61 L HN -0.012 nan 8.230 nan 0.000 0.440 62 R N -1.388 119.132 120.500 0.034 0.000 2.823 62 R HA 0.009 4.349 4.340 0.000 0.000 0.250 62 R C 0.695 176.862 176.300 -0.222 0.000 1.332 62 R CA 0.037 56.078 56.100 -0.097 0.000 1.259 62 R CB 0.094 30.294 30.300 -0.167 0.000 1.225 62 R HN 0.311 nan 8.270 nan 0.000 0.545 63 Y N -1.672 118.669 120.300 0.069 0.000 2.435 63 Y HA 0.169 4.719 4.550 0.000 0.000 0.251 63 Y C 1.564 177.490 175.900 0.043 0.000 1.077 63 Y CA 0.514 58.650 58.100 0.061 0.000 1.243 63 Y CB 0.325 38.832 38.460 0.079 0.000 1.107 63 Y HN 0.125 nan 8.280 nan 0.000 0.496 64 N N -2.001 116.833 118.700 0.223 0.000 2.565 64 N HA 0.086 4.826 4.740 0.000 0.000 0.375 64 N C -2.444 173.118 175.510 0.086 0.000 0.916 64 N CA 0.156 53.281 53.050 0.124 0.000 1.887 64 N CB -0.678 37.879 38.487 0.117 0.000 0.686 64 N HN 0.195 nan 8.380 nan 0.000 1.831 65 P HA 0.000 nan 4.420 nan 0.000 0.000 65 P CA 0.000 63.125 63.100 0.042 0.000 0.000 65 P CB 0.000 31.718 31.700 0.030 0.000 0.000