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 2nvt_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 0.000 176.383 176.300 0.139 0.000 1.140 1 M CA 0.000 55.423 55.300 0.206 0.000 0.988 1 M CB 0.000 32.689 32.600 0.149 0.000 1.302 2 I N -0.063 120.604 120.570 0.162 0.000 7.965 2 I HA -0.108 4.063 4.170 0.002 0.000 0.309 2 I C -1.100 174.876 176.117 -0.234 0.000 1.849 2 I CA 0.054 61.360 61.300 0.010 0.000 2.036 2 I CB -0.542 37.462 38.000 0.007 0.000 3.745 2 I HN -0.096 nan 8.210 nan 0.000 0.170 3 V N 9.035 128.648 119.914 -0.503 0.000 2.488 3 V HA 0.339 4.461 4.120 0.002 0.000 0.277 3 V C -1.567 174.267 176.094 -0.434 0.000 1.046 3 V CA -1.011 60.753 62.300 -0.892 0.000 0.986 3 V CB 1.225 32.574 31.823 -0.790 0.000 0.989 3 V HN 0.647 nan 8.190 nan 0.000 0.475 4 P HA 0.040 nan 4.420 nan 0.000 0.264 4 P C -0.474 176.735 177.300 -0.152 0.000 1.183 4 P CA 0.057 63.036 63.100 -0.201 0.000 0.763 4 P CB 0.277 31.845 31.700 -0.220 0.000 0.807 5 V N 4.265 124.136 119.914 -0.072 0.000 2.572 5 V HA 0.169 4.290 4.120 0.002 0.000 0.291 5 V C 0.802 176.873 176.094 -0.038 0.000 1.039 5 V CA -0.425 61.848 62.300 -0.045 0.000 1.055 5 V CB -1.033 30.781 31.823 -0.015 0.000 0.969 5 V HN 0.636 nan 8.190 nan 0.000 0.482 6 R N 1.406 121.876 120.500 -0.051 0.000 1.238 6 R HA -0.148 4.193 4.340 0.002 0.000 0.414 6 R C -0.002 176.252 176.300 -0.076 0.000 1.344 6 R CA 0.471 56.547 56.100 -0.041 0.000 1.242 6 R CB -1.203 29.099 30.300 0.003 0.000 3.546 6 R HN 1.232 nan 8.270 nan 0.000 0.491 7 C N 5.223 124.457 119.300 -0.109 0.000 2.638 7 C HA 0.146 4.607 4.460 0.002 0.000 0.410 7 C C 1.995 176.973 174.990 -0.020 0.000 1.404 7 C CA -0.307 58.603 59.018 -0.178 0.000 1.651 7 C CB -1.068 26.590 27.740 -0.137 0.000 2.495 7 C HN 0.723 nan 8.230 nan 0.000 0.606 8 F N 3.391 123.327 119.950 -0.024 0.000 2.135 8 F HA -0.250 4.278 4.527 0.002 0.000 0.300 8 F C 2.535 178.327 175.800 -0.014 0.000 1.074 8 F CA 1.608 59.598 58.000 -0.017 0.000 1.262 8 F CB -0.337 38.657 39.000 -0.010 0.000 1.013 8 F HN 0.836 nan 8.300 nan 0.000 0.489 9 S N -0.794 114.994 115.700 0.146 0.000 2.412 9 S HA -0.107 4.364 4.470 0.002 0.000 0.223 9 S C 1.870 176.487 174.600 0.028 0.000 1.048 9 S CA 0.520 58.768 58.200 0.080 0.000 0.954 9 S CB -0.740 62.498 63.200 0.064 0.000 0.840 9 S HN 0.585 nan 8.310 nan 0.000 0.503 10 C N 0.204 119.504 119.300 -0.000 0.000 2.525 10 C HA 0.761 5.222 4.460 0.002 0.000 0.291 10 C C 2.195 177.180 174.990 -0.007 0.000 1.351 10 C CA 0.252 59.260 59.018 -0.018 0.000 1.771 10 C CB -0.381 27.330 27.740 -0.048 0.000 2.177 10 C HN 0.863 nan 8.230 nan 0.000 0.510 11 G N 0.723 109.523 108.800 -0.001 0.000 2.218 11 G HA2 -0.188 3.774 3.960 0.002 0.000 0.216 11 G HA3 -0.188 3.774 3.960 0.002 0.000 0.216 11 G C 0.092 174.985 174.900 -0.012 0.000 0.994 11 G CA 0.211 45.312 45.100 0.003 0.000 0.637 11 G HN 0.773 nan 8.290 nan 0.000 0.505 12 K N 1.936 122.320 120.400 -0.027 0.000 2.436 12 K HA 0.382 4.704 4.320 0.002 0.000 0.282 12 K C 1.340 177.918 176.600 -0.036 0.000 1.044 12 K CA 0.168 56.436 56.287 -0.031 0.000 1.028 12 K CB 0.506 32.983 32.500 -0.039 0.000 0.919 12 K HN 0.727 nan 8.250 nan 0.000 0.474 13 V N 3.882 123.780 119.914 -0.027 0.000 2.539 13 V HA -0.066 4.055 4.120 0.002 0.000 0.294 13 V C 1.058 177.130 176.094 -0.037 0.000 0.994 13 V CA 0.072 62.355 62.300 -0.028 0.000 1.169 13 V CB -0.112 31.702 31.823 -0.015 0.000 0.898 13 V HN 0.625 nan 8.190 nan 0.000 0.471 14 V N 1.805 121.684 119.914 -0.059 0.000 3.523 14 V HA 0.310 4.431 4.120 0.002 0.000 0.255 14 V C 2.346 178.412 176.094 -0.048 0.000 1.226 14 V CA 1.006 63.266 62.300 -0.067 0.000 1.092 14 V CB -0.726 31.027 31.823 -0.116 0.000 0.817 14 V HN 0.839 nan 8.190 nan 0.000 0.458 15 G N 2.459 111.225 108.800 -0.057 0.000 2.507 15 G HA2 -0.342 3.620 3.960 0.002 0.000 0.221 15 G HA3 -0.342 3.620 3.960 0.002 0.000 0.221 15 G C 1.085 176.003 174.900 0.030 0.000 1.119 15 G CA 1.418 46.498 45.100 -0.034 0.000 0.751 15 G HN 0.770 nan 8.290 nan 0.000 0.574 16 D N -0.048 120.370 120.400 0.030 0.000 2.324 16 D HA 0.040 4.682 4.640 0.002 0.000 0.235 16 D C 1.543 177.889 176.300 0.076 0.000 1.095 16 D CA 0.304 54.335 54.000 0.051 0.000 0.871 16 D CB -0.084 40.734 40.800 0.031 0.000 0.906 16 D HN 0.366 nan 8.370 nan 0.000 0.522 17 K N -0.975 119.488 120.400 0.104 0.000 2.402 17 K HA 0.068 4.390 4.320 0.002 0.000 0.203 17 K C 1.395 178.135 176.600 0.233 0.000 1.077 17 K CA -0.551 55.810 56.287 0.123 0.000 1.051 17 K CB 0.321 32.862 32.500 0.068 0.000 0.907 17 K HN 0.148 nan 8.250 nan 0.000 0.554 18 W N 2.987 124.314 121.300 0.045 0.000 2.355 18 W HA -0.225 4.436 4.660 0.002 0.000 0.309 18 W C 1.395 177.997 176.519 0.138 0.000 1.206 18 W CA 1.465 58.878 57.345 0.114 0.000 1.284 18 W CB 0.290 29.795 29.460 0.075 0.000 1.145 18 W HN 0.076 nan 8.180 nan 0.000 0.502 19 E N 0.628 120.921 120.200 0.155 0.000 2.103 19 E HA -0.289 4.062 4.350 0.002 0.000 0.229 19 E C 2.083 178.665 176.600 -0.029 0.000 1.061 19 E CA 2.984 59.397 56.400 0.022 0.000 0.916 19 E CB -0.962 28.782 29.700 0.072 0.000 0.806 19 E HN 0.104 nan 8.360 nan 0.000 0.489 20 S N -0.780 114.942 115.700 0.037 0.000 2.507 20 S HA -0.112 4.359 4.470 0.002 0.000 0.235 20 S C 1.557 176.190 174.600 0.056 0.000 0.988 20 S CA 0.856 59.075 58.200 0.033 0.000 0.944 20 S CB -0.302 62.929 63.200 0.052 0.000 0.762 20 S HN 0.331 nan 8.310 nan 0.000 0.526 21 Y N 2.302 122.532 120.300 -0.117 0.000 2.163 21 Y HA 0.101 4.652 4.550 0.002 0.000 0.288 21 Y C 1.746 177.502 175.900 -0.239 0.000 1.112 21 Y CA 0.680 58.692 58.100 -0.147 0.000 1.104 21 Y CB -0.865 37.527 38.460 -0.113 0.000 1.016 21 Y HN 0.059 nan 8.280 nan 0.000 0.497 22 L N 1.405 122.309 121.223 -0.531 0.000 2.129 22 L HA -0.281 4.060 4.340 0.002 0.000 0.212 22 L C 2.309 178.958 176.870 -0.368 0.000 1.087 22 L CA 1.903 56.381 54.840 -0.602 0.000 0.757 22 L CB -1.390 40.314 42.059 -0.593 0.000 0.896 22 L HN 0.431 nan 8.230 nan 0.000 0.434 23 N N -0.513 118.039 118.700 -0.248 0.000 2.142 23 N HA -0.156 4.586 4.740 0.002 0.000 0.186 23 N C 1.957 177.386 175.510 -0.134 0.000 1.023 23 N CA 0.784 53.742 53.050 -0.153 0.000 0.852 23 N CB 0.054 38.484 38.487 -0.096 0.000 0.998 23 N HN 0.312 nan 8.380 nan 0.000 0.424 24 L N 0.808 121.951 121.223 -0.132 0.000 2.291 24 L HA -0.010 4.331 4.340 0.002 0.000 0.214 24 L C 2.031 178.824 176.870 -0.127 0.000 1.120 24 L CA 0.329 55.117 54.840 -0.087 0.000 0.799 24 L CB 0.084 42.137 42.059 -0.011 0.000 0.925 24 L HN 0.224 nan 8.230 nan 0.000 0.446 25 L N -1.413 119.667 121.223 -0.238 0.000 2.127 25 L HA -0.140 4.201 4.340 0.002 0.000 0.203 25 L C 2.395 179.166 176.870 -0.164 0.000 1.080 25 L CA 0.937 55.635 54.840 -0.237 0.000 0.768 25 L CB -0.154 41.666 42.059 -0.399 0.000 0.924 25 L HN 0.276 nan 8.230 nan 0.000 0.444 26 Q N -0.221 119.479 119.800 -0.167 0.000 2.134 26 Q HA -0.125 4.216 4.340 0.002 0.000 0.195 26 Q C 2.047 177.996 176.000 -0.086 0.000 0.958 26 Q CA 1.057 56.786 55.803 -0.122 0.000 0.840 26 Q CB 0.331 28.990 28.738 -0.130 0.000 0.918 26 Q HN 0.340 nan 8.270 nan 0.000 0.467 27 E N -0.253 119.898 120.200 -0.082 0.000 2.170 27 E HA -0.097 4.254 4.350 0.002 0.000 0.191 27 E C 0.597 177.169 176.600 -0.048 0.000 0.981 27 E CA 1.115 57.480 56.400 -0.058 0.000 0.830 27 E CB 0.346 30.014 29.700 -0.054 0.000 0.775 27 E HN 0.395 nan 8.360 nan 0.000 0.470 28 D N -0.191 120.178 120.400 -0.052 0.000 2.389 28 D HA 0.023 4.665 4.640 0.002 0.000 0.206 28 D C -0.423 175.855 176.300 -0.036 0.000 1.055 28 D CA 0.074 54.052 54.000 -0.037 0.000 0.856 28 D CB 0.492 41.274 40.800 -0.030 0.000 0.957 28 D HN 0.019 nan 8.370 nan 0.000 0.509 29 E N -0.188 119.982 120.200 -0.050 0.000 2.637 29 E HA -0.191 4.161 4.350 0.002 0.000 0.265 29 E C -0.401 176.178 176.600 -0.036 0.000 1.073 29 E CA -0.044 56.328 56.400 -0.046 0.000 0.778 29 E CB -1.293 28.387 29.700 -0.034 0.000 1.362 29 E HN 0.410 nan 8.360 nan 0.000 0.413 30 L N 1.088 122.289 121.223 -0.037 0.000 2.479 30 L HA 0.240 4.581 4.340 0.002 0.000 0.249 30 L C 1.091 177.954 176.870 -0.012 0.000 1.178 30 L CA -0.199 54.632 54.840 -0.016 0.000 0.811 30 L CB 0.351 42.410 42.059 -0.000 0.000 1.187 30 L HN 0.146 nan 8.230 nan 0.000 0.480 31 D N -0.600 119.808 120.400 0.013 0.000 2.217 31 D HA 0.094 4.736 4.640 0.002 0.000 0.248 31 D C 0.284 176.627 176.300 0.071 0.000 1.008 31 D CA -0.489 53.528 54.000 0.028 0.000 0.914 31 D CB 1.830 42.646 40.800 0.027 0.000 1.182 31 D HN 0.424 nan 8.370 nan 0.000 0.451 32 E N 1.541 121.801 120.200 0.100 0.000 2.136 32 E HA -0.224 4.128 4.350 0.002 0.000 0.208 32 E C 1.995 178.699 176.600 0.173 0.000 1.035 32 E CA 2.420 58.939 56.400 0.199 0.000 0.838 32 E CB -0.583 29.225 29.700 0.180 0.000 0.748 32 E HN 0.770 nan 8.360 nan 0.000 0.459 33 G N -0.260 108.602 108.800 0.103 0.000 2.434 33 G HA2 -0.287 3.675 3.960 0.002 0.000 0.214 33 G HA3 -0.287 3.675 3.960 0.002 0.000 0.214 33 G C 1.702 176.644 174.900 0.070 0.000 1.202 33 G CA 1.686 46.831 45.100 0.074 0.000 0.788 33 G HN 0.461 nan 8.290 nan 0.000 0.539 34 T N -1.009 113.583 114.554 0.064 0.000 3.051 34 T HA 0.311 4.662 4.350 0.002 0.000 0.269 34 T C 2.255 176.995 174.700 0.067 0.000 1.127 34 T CA 1.446 63.578 62.100 0.053 0.000 1.107 34 T CB -0.022 68.869 68.868 0.038 0.000 0.898 34 T HN 0.330 nan 8.240 nan 0.000 0.517 35 A N 0.751 123.636 122.820 0.107 0.000 2.081 35 A HA 0.471 4.792 4.320 0.002 0.000 0.214 35 A C 2.191 179.859 177.584 0.140 0.000 1.158 35 A CA 0.182 52.309 52.037 0.150 0.000 0.724 35 A CB -0.406 18.736 19.000 0.238 0.000 0.826 35 A HN 0.526 nan 8.150 nan 0.000 0.463 36 L N -0.956 120.324 121.223 0.094 0.000 2.307 36 L HA -0.020 4.321 4.340 0.002 0.000 0.211 36 L C 2.597 179.480 176.870 0.021 0.000 1.099 36 L CA 0.563 55.414 54.840 0.019 0.000 0.816 36 L CB -0.226 41.828 42.059 -0.010 0.000 0.952 36 L HN 0.290 nan 8.230 nan 0.000 0.455 37 S N 0.188 115.910 115.700 0.036 0.000 2.380 37 S HA -0.245 4.227 4.470 0.002 0.000 0.217 37 S C 1.995 176.611 174.600 0.026 0.000 1.036 37 S CA 1.387 59.604 58.200 0.028 0.000 1.050 37 S CB -0.302 62.916 63.200 0.030 0.000 1.016 37 S HN 0.302 nan 8.310 nan 0.000 0.419 38 R N 0.549 121.069 120.500 0.034 0.000 2.226 38 R HA -0.076 4.266 4.340 0.002 0.000 0.246 38 R C 1.654 177.972 176.300 0.030 0.000 1.161 38 R CA 0.988 57.107 56.100 0.031 0.000 0.997 38 R CB -0.334 29.988 30.300 0.036 0.000 0.870 38 R HN 0.376 nan 8.270 nan 0.000 0.465 39 L N -0.878 120.365 121.223 0.032 0.000 2.558 39 L HA 0.189 4.530 4.340 0.002 0.000 0.225 39 L C 0.858 177.732 176.870 0.006 0.000 1.128 39 L CA 0.362 55.216 54.840 0.023 0.000 0.868 39 L CB 0.424 42.497 42.059 0.024 0.000 1.006 39 L HN 0.405 nan 8.230 nan 0.000 0.454 40 G N 1.364 110.166 108.800 0.004 0.000 2.326 40 G HA2 -0.248 3.714 3.960 0.002 0.000 0.286 40 G HA3 -0.248 3.714 3.960 0.002 0.000 0.286 40 G C -0.480 174.411 174.900 -0.015 0.000 1.096 40 G CA -0.295 44.802 45.100 -0.004 0.000 1.003 40 G HN 0.207 nan 8.290 nan 0.000 0.503 41 L N -0.393 120.820 121.223 -0.017 0.000 2.342 41 L HA 0.576 4.917 4.340 0.002 0.000 0.276 41 L C 1.072 177.935 176.870 -0.012 0.000 0.997 41 L CA -0.560 54.265 54.840 -0.025 0.000 0.838 41 L CB 1.502 43.538 42.059 -0.038 0.000 1.224 41 L HN 0.397 nan 8.230 nan 0.000 0.416 42 K N 2.597 122.985 120.400 -0.020 0.000 2.286 42 K HA 0.193 4.514 4.320 0.002 0.000 0.203 42 K C 0.502 177.085 176.600 -0.029 0.000 1.078 42 K CA -0.468 55.812 56.287 -0.011 0.000 0.957 42 K CB 0.129 32.620 32.500 -0.014 0.000 1.018 42 K HN 0.469 nan 8.250 nan 0.000 0.484 43 R N 2.127 122.574 120.500 -0.088 0.000 2.446 43 R HA -0.020 4.321 4.340 0.002 0.000 0.314 43 R C 0.158 176.341 176.300 -0.195 0.000 1.003 43 R CA -0.246 55.723 56.100 -0.218 0.000 1.018 43 R CB -0.233 29.930 30.300 -0.229 0.000 0.945 43 R HN 0.377 nan 8.270 nan 0.000 0.419 44 Y N 2.394 122.685 120.300 -0.015 0.000 2.571 44 Y HA -0.024 4.527 4.550 0.002 0.000 0.294 44 Y C 1.945 177.831 175.900 -0.025 0.000 1.141 44 Y CA -0.429 57.660 58.100 -0.018 0.000 1.308 44 Y CB -1.209 37.245 38.460 -0.009 0.000 1.002 44 Y HN 0.711 nan 8.280 nan 0.000 0.551 45 C N -1.507 117.869 119.300 0.127 0.000 2.422 45 C HA -0.154 4.308 4.460 0.002 0.000 0.279 45 C C 2.393 177.394 174.990 0.019 0.000 1.305 45 C CA 0.414 59.509 59.018 0.128 0.000 1.757 45 C CB -1.814 25.915 27.740 -0.019 0.000 1.962 45 C HN 0.675 nan 8.230 nan 0.000 0.499 46 C N 0.246 119.528 119.300 -0.031 0.000 2.468 46 C HA 0.084 4.545 4.460 0.002 0.000 0.277 46 C C 3.064 178.032 174.990 -0.037 0.000 1.400 46 C CA 0.467 59.451 59.018 -0.057 0.000 1.770 46 C CB -1.384 26.316 27.740 -0.067 0.000 1.905 46 C HN 0.636 nan 8.230 nan 0.000 0.519 47 R N 1.541 122.057 120.500 0.026 0.000 2.062 47 R HA -0.101 4.241 4.340 0.002 0.000 0.229 47 R C 2.398 178.700 176.300 0.004 0.000 1.128 47 R CA 1.467 57.578 56.100 0.019 0.000 0.960 47 R CB -0.330 30.014 30.300 0.074 0.000 0.855 47 R HN 0.534 nan 8.270 nan 0.000 0.432 48 R N 0.564 121.090 120.500 0.043 0.000 2.154 48 R HA -0.154 4.188 4.340 0.002 0.000 0.248 48 R C 1.848 178.122 176.300 -0.044 0.000 1.155 48 R CA 1.640 57.751 56.100 0.017 0.000 0.979 48 R CB -0.525 29.807 30.300 0.053 0.000 0.869 48 R HN 0.067 nan 8.270 nan 0.000 0.452 49 M N 0.285 119.826 119.600 -0.099 0.000 2.108 49 M HA -0.117 4.364 4.480 0.002 0.000 0.257 49 M C 1.820 178.023 176.300 -0.161 0.000 1.071 49 M CA 1.592 56.771 55.300 -0.201 0.000 1.093 49 M CB -0.456 32.009 32.600 -0.225 0.000 1.345 49 M HN 0.306 nan 8.290 nan 0.000 0.403 50 I N -2.007 118.500 120.570 -0.105 0.000 2.729 50 I HA -0.095 4.076 4.170 0.002 0.000 0.256 50 I C 2.165 178.330 176.117 0.079 0.000 1.115 50 I CA 0.519 61.784 61.300 -0.059 0.000 1.446 50 I CB -1.398 36.474 38.000 -0.214 0.000 1.176 50 I HN 0.190 nan 8.210 nan 0.000 0.446 51 L N 1.303 122.550 121.223 0.039 0.000 2.056 51 L HA -0.137 4.205 4.340 0.002 0.000 0.207 51 L C 2.431 179.375 176.870 0.123 0.000 1.078 51 L CA 2.098 57.010 54.840 0.120 0.000 0.749 51 L CB -1.032 41.072 42.059 0.074 0.000 0.901 51 L HN 0.235 nan 8.230 nan 0.000 0.433 52 T N -1.995 112.602 114.554 0.072 0.000 2.929 52 T HA -0.193 4.158 4.350 0.002 0.000 0.271 52 T C 1.044 175.781 174.700 0.061 0.000 1.085 52 T CA 0.424 62.560 62.100 0.059 0.000 1.125 52 T CB -0.792 68.099 68.868 0.038 0.000 0.874 52 T HN 0.426 nan 8.240 nan 0.000 0.494 53 H N 1.399 120.440 119.070 -0.048 0.000 2.929 53 H HA 0.280 4.837 4.556 0.002 0.000 0.317 53 H C -0.949 174.329 175.328 -0.084 0.000 1.031 53 H CA -0.052 55.908 56.048 -0.146 0.000 1.466 53 H CB 0.371 29.907 29.762 -0.376 0.000 1.482 53 H HN -0.000 nan 8.280 nan 0.000 0.561 54 V N 5.541 125.028 119.914 -0.712 0.000 2.398 54 V HA -0.013 4.108 4.120 0.002 0.000 0.286 54 V C 0.118 175.665 176.094 -0.912 0.000 1.026 54 V CA -0.677 61.289 62.300 -0.558 0.000 0.868 54 V CB 1.539 33.241 31.823 -0.201 0.000 0.982 54 V HN 0.770 nan 8.190 nan 0.000 0.443 55 D N 3.605 123.715 120.400 -0.483 0.000 2.564 55 D HA 0.344 4.985 4.640 0.002 0.000 0.226 55 D C 0.899 177.234 176.300 0.058 0.000 1.149 55 D CA -0.111 53.806 54.000 -0.138 0.000 0.994 55 D CB 0.533 41.510 40.800 0.295 0.000 1.029 55 D HN 0.442 nan 8.370 nan 0.000 0.517 56 L N 2.412 123.676 121.223 0.069 0.000 2.291 56 L HA -0.011 4.330 4.340 0.002 0.000 0.214 56 L C 2.109 179.146 176.870 0.278 0.000 1.120 56 L CA 0.207 55.114 54.840 0.112 0.000 0.799 56 L CB -0.397 41.759 42.059 0.161 0.000 0.925 56 L HN 0.412 nan 8.230 nan 0.000 0.446 57 I N 0.506 121.336 120.570 0.434 0.000 2.113 57 I HA -0.345 3.826 4.170 0.002 0.000 0.242 57 I C 2.429 178.775 176.117 0.383 0.000 1.064 57 I CA 1.718 63.343 61.300 0.541 0.000 1.320 57 I CB -0.403 37.763 38.000 0.276 0.000 1.028 57 I HN 0.304 nan 8.210 nan 0.000 0.406 58 E N 0.446 120.787 120.200 0.235 0.000 2.279 58 E HA -0.320 4.031 4.350 0.002 0.000 0.205 58 E C 2.143 178.800 176.600 0.095 0.000 1.028 58 E CA 1.876 58.370 56.400 0.157 0.000 0.830 58 E CB -0.325 29.459 29.700 0.139 0.000 0.736 58 E HN 0.647 nan 8.360 nan 0.000 0.478 59 K N -0.645 119.765 120.400 0.016 0.000 2.166 59 K HA 0.021 4.342 4.320 0.002 0.000 0.201 59 K C 2.005 178.634 176.600 0.049 0.000 1.052 59 K CA 0.486 56.733 56.287 -0.065 0.000 0.969 59 K CB -0.110 32.261 32.500 -0.214 0.000 0.761 59 K HN 0.013 nan 8.250 nan 0.000 0.459 60 F N 1.456 121.527 119.950 0.203 0.000 2.202 60 F HA -0.145 4.383 4.527 0.002 0.000 0.301 60 F C 1.834 177.781 175.800 0.245 0.000 1.082 60 F CA 0.985 59.114 58.000 0.215 0.000 1.313 60 F CB -0.501 38.546 39.000 0.078 0.000 1.024 60 F HN -0.086 nan 8.300 nan 0.000 0.495 61 L N -0.707 120.722 121.223 0.342 0.000 2.156 61 L HA -0.096 4.245 4.340 0.002 0.000 0.208 61 L C 2.446 179.422 176.870 0.176 0.000 1.095 61 L CA 0.727 55.700 54.840 0.223 0.000 0.770 61 L CB -0.558 41.599 42.059 0.162 0.000 0.914 61 L HN -0.059 nan 8.230 nan 0.000 0.439 62 R N -0.041 120.542 120.500 0.139 0.000 2.159 62 R HA -0.155 4.186 4.340 0.002 0.000 0.237 62 R C -0.069 176.181 176.300 -0.083 0.000 1.131 62 R CA 0.935 57.028 56.100 -0.012 0.000 0.982 62 R CB -0.425 29.812 30.300 -0.106 0.000 0.868 62 R HN 0.166 nan 8.270 nan 0.000 0.453 63 Y N 0.601 120.928 120.300 0.044 0.000 2.436 63 Y HA 0.020 4.571 4.550 0.002 0.000 0.336 63 Y C 1.334 177.261 175.900 0.044 0.000 1.049 63 Y CA -0.047 58.079 58.100 0.043 0.000 1.294 63 Y CB 0.669 39.166 38.460 0.061 0.000 1.179 63 Y HN 0.127 nan 8.280 nan 0.000 0.520 64 N N 3.510 122.285 118.700 0.125 0.000 2.069 64 N HA -0.099 4.642 4.740 0.002 0.000 0.191 64 N C -1.127 174.438 175.510 0.092 0.000 1.031 64 N CA 0.609 53.708 53.050 0.083 0.000 0.852 64 N CB -0.964 37.550 38.487 0.045 0.000 1.018 64 N HN 0.559 nan 8.380 nan 0.000 0.423 65 P HA 0.000 nan 4.420 nan 0.000 0.000 65 P CA 0.000 63.144 63.100 0.074 0.000 0.000 65 P CB 0.000 31.744 31.700 0.073 0.000 0.000