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 1fip_1_A DATA FIRST_RESID 26 DATA SEQUENCE PLRDSVKQAL KNYFAQLNGQ DVNDLYELVL AEVEQALLDM VMQYTRGNQT DATA SEQUENCE RAALMMGINR GTLRKKLKKY GMN 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 26 P HA 0.000 nan 4.420 nan 0.000 0.000 26 P C 0.000 177.289 177.300 -0.018 0.000 0.000 26 P CA 0.000 63.091 63.100 -0.015 0.000 0.000 26 P CB 0.000 31.694 31.700 -0.011 0.000 0.000 27 L N 1.729 122.939 121.223 -0.022 0.000 2.079 27 L HA -0.050 4.290 4.340 -0.000 0.000 0.210 27 L C 2.205 179.060 176.870 -0.026 0.000 1.081 27 L CA 1.952 56.775 54.840 -0.028 0.000 0.752 27 L CB -0.289 41.751 42.059 -0.032 0.000 0.896 27 L HN 0.545 nan 8.230 nan 0.000 0.433 28 R N -0.610 119.878 120.500 -0.019 0.000 2.127 28 R HA -0.180 4.160 4.340 -0.000 0.000 0.238 28 R C 1.567 177.859 176.300 -0.014 0.000 1.134 28 R CA 1.769 57.861 56.100 -0.014 0.000 0.975 28 R CB -0.237 30.059 30.300 -0.007 0.000 0.865 28 R HN 0.495 nan 8.270 nan 0.000 0.447 29 D N -0.904 119.488 120.400 -0.013 0.000 2.277 29 D HA -0.028 4.612 4.640 -0.000 0.000 0.208 29 D C 1.694 177.983 176.300 -0.018 0.000 0.962 29 D CA 0.803 54.796 54.000 -0.011 0.000 0.865 29 D CB 0.075 40.870 40.800 -0.008 0.000 0.939 29 D HN 0.082 nan 8.370 nan 0.000 0.510 30 S N 0.074 115.759 115.700 -0.025 0.000 2.395 30 S HA -0.085 4.384 4.470 -0.000 0.000 0.225 30 S C 2.126 176.700 174.600 -0.044 0.000 1.027 30 S CA 0.632 58.813 58.200 -0.033 0.000 0.965 30 S CB 0.090 63.269 63.200 -0.035 0.000 0.812 30 S HN 0.273 nan 8.310 nan 0.000 0.482 31 V N 1.309 121.195 119.914 -0.046 0.000 2.871 31 V HA 0.033 4.153 4.120 -0.000 0.000 0.256 31 V C 1.685 177.742 176.094 -0.062 0.000 1.082 31 V CA 1.341 63.603 62.300 -0.062 0.000 1.105 31 V CB -0.479 31.306 31.823 -0.064 0.000 0.713 31 V HN 0.321 nan 8.190 nan 0.000 0.473 32 K N -0.059 120.319 120.400 -0.037 0.000 2.057 32 K HA -0.215 4.105 4.320 -0.000 0.000 0.207 32 K C 2.288 178.865 176.600 -0.038 0.000 1.049 32 K CA 1.907 58.178 56.287 -0.027 0.000 0.931 32 K CB -0.195 32.305 32.500 0.000 0.000 0.714 32 K HN 0.490 nan 8.250 nan 0.000 0.440 33 Q N 0.891 120.670 119.800 -0.034 0.000 2.079 33 Q HA -0.044 4.296 4.340 -0.000 0.000 0.200 33 Q C 1.863 177.834 176.000 -0.050 0.000 0.974 33 Q CA 1.720 57.505 55.803 -0.030 0.000 0.840 33 Q CB -0.228 28.497 28.738 -0.022 0.000 0.898 33 Q HN 0.297 nan 8.270 nan 0.000 0.430 34 A N -0.077 122.702 122.820 -0.067 0.000 1.933 34 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 34 A C 2.044 179.554 177.584 -0.124 0.000 1.175 34 A CA 1.363 53.350 52.037 -0.083 0.000 0.628 34 A CB -0.646 18.294 19.000 -0.099 0.000 0.814 34 A HN 0.441 nan 8.150 nan 0.000 0.444 35 L N -1.018 120.092 121.223 -0.188 0.000 2.131 35 L HA -0.117 4.223 4.340 -0.000 0.000 0.206 35 L C 2.501 179.091 176.870 -0.466 0.000 1.087 35 L CA 1.175 55.778 54.840 -0.396 0.000 0.767 35 L CB -0.346 41.459 42.059 -0.423 0.000 0.917 35 L HN 0.325 nan 8.230 nan 0.000 0.441 36 K N 0.474 120.772 120.400 -0.171 0.000 2.020 36 K HA -0.196 4.124 4.320 -0.000 0.000 0.212 36 K C 1.747 178.348 176.600 0.002 0.000 1.050 36 K CA 2.047 58.328 56.287 -0.010 0.000 0.929 36 K CB -0.370 32.148 32.500 0.029 0.000 0.714 36 K HN 0.463 nan 8.250 nan 0.000 0.443 37 N N -0.396 118.296 118.700 -0.013 0.000 2.244 37 N HA -0.186 4.554 4.740 -0.000 0.000 0.183 37 N C 1.783 177.319 175.510 0.044 0.000 1.016 37 N CA 0.690 53.751 53.050 0.018 0.000 0.866 37 N CB -0.130 38.366 38.487 0.015 0.000 0.980 37 N HN 0.191 nan 8.380 nan 0.000 0.430 38 Y N 1.155 121.376 120.300 -0.132 0.000 2.184 38 Y HA -0.111 4.438 4.550 -0.000 0.000 0.290 38 Y C 1.672 177.587 175.900 0.026 0.000 1.129 38 Y CA 1.243 59.281 58.100 -0.104 0.000 1.144 38 Y CB -0.343 37.990 38.460 -0.211 0.000 0.995 38 Y HN -0.088 nan 8.280 nan 0.000 0.513 39 F N 0.213 120.120 119.950 -0.071 0.000 2.269 39 F HA -0.074 4.453 4.527 -0.000 0.000 0.301 39 F C 2.580 178.304 175.800 -0.127 0.000 1.082 39 F CA 0.712 58.630 58.000 -0.138 0.000 1.360 39 F CB -1.562 37.426 39.000 -0.020 0.000 1.041 39 F HN 0.163 nan 8.300 nan 0.000 0.512 40 A N -0.613 122.267 122.820 0.100 0.000 2.172 40 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 40 A C 1.949 179.525 177.584 -0.013 0.000 1.154 40 A CA 1.074 53.135 52.037 0.039 0.000 0.701 40 A CB -0.373 18.648 19.000 0.035 0.000 0.789 40 A HN 0.309 nan 8.150 nan 0.000 0.465 41 Q N -1.046 118.711 119.800 -0.072 0.000 2.352 41 Q HA 0.217 4.557 4.340 -0.000 0.000 0.212 41 Q C -0.516 175.411 176.000 -0.122 0.000 0.888 41 Q CA 0.028 55.777 55.803 -0.090 0.000 0.934 41 Q CB -0.097 28.580 28.738 -0.101 0.000 1.093 41 Q HN 0.438 nan 8.270 nan 0.000 0.523 42 L N 2.623 123.752 121.223 -0.157 0.000 2.361 42 L HA 0.112 4.452 4.340 -0.000 0.000 0.278 42 L C 0.121 176.952 176.870 -0.066 0.000 1.113 42 L CA 0.535 55.300 54.840 -0.124 0.000 0.849 42 L CB 0.084 42.066 42.059 -0.129 0.000 1.155 42 L HN 0.033 nan 8.230 nan 0.000 0.452 43 N N 3.480 122.151 118.700 -0.047 0.000 2.746 43 N HA 0.277 5.017 4.740 -0.000 0.000 0.250 43 N C 0.802 176.296 175.510 -0.027 0.000 1.146 43 N CA 0.275 53.306 53.050 -0.032 0.000 0.828 43 N CB 1.455 39.928 38.487 -0.023 0.000 1.158 43 N HN 0.869 nan 8.380 nan 0.000 0.519 44 G N 1.495 110.277 108.800 -0.030 0.000 2.196 44 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.268 44 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.268 44 G C 0.144 175.034 174.900 -0.017 0.000 0.975 44 G CA 0.187 45.273 45.100 -0.023 0.000 0.648 44 G HN 0.565 nan 8.290 nan 0.000 0.538 45 Q N 1.408 121.195 119.800 -0.020 0.000 2.296 45 Q HA 0.242 4.582 4.340 -0.000 0.000 0.263 45 Q C -0.195 175.804 176.000 -0.002 0.000 1.026 45 Q CA -0.323 55.475 55.803 -0.009 0.000 0.912 45 Q CB 0.711 29.441 28.738 -0.013 0.000 1.198 45 Q HN 0.407 nan 8.270 nan 0.000 0.407 46 D N 1.669 122.076 120.400 0.011 0.000 2.400 46 D HA 0.137 4.776 4.640 -0.000 0.000 0.238 46 D C -0.512 175.820 176.300 0.053 0.000 1.157 46 D CA 0.323 54.339 54.000 0.025 0.000 0.889 46 D CB 1.279 42.094 40.800 0.025 0.000 1.199 46 D HN 0.127 nan 8.370 nan 0.000 0.436 47 V N 2.744 122.703 119.914 0.075 0.000 2.569 47 V HA 0.215 4.334 4.120 -0.000 0.000 0.301 47 V C 0.325 176.482 176.094 0.105 0.000 1.044 47 V CA -0.783 61.594 62.300 0.128 0.000 0.874 47 V CB 1.716 33.663 31.823 0.208 0.000 1.002 47 V HN 0.604 nan 8.190 nan 0.000 0.424 48 N N 2.370 121.127 118.700 0.095 0.000 2.305 48 N HA 0.080 4.820 4.740 -0.000 0.000 0.248 48 N C -0.055 175.507 175.510 0.086 0.000 1.290 48 N CA -0.077 53.021 53.050 0.079 0.000 0.873 48 N CB 0.698 39.218 38.487 0.056 0.000 1.261 48 N HN 0.735 nan 8.380 nan 0.000 0.504 49 D N -0.511 119.950 120.400 0.103 0.000 2.636 49 D HA 0.059 4.699 4.640 -0.000 0.000 0.270 49 D C 1.124 177.490 176.300 0.111 0.000 1.430 49 D CA -0.476 53.584 54.000 0.101 0.000 0.796 49 D CB -0.315 40.532 40.800 0.078 0.000 1.117 49 D HN 0.021 nan 8.370 nan 0.000 0.480 50 L N 0.189 121.494 121.223 0.138 0.000 2.127 50 L HA -0.088 4.252 4.340 -0.000 0.000 0.211 50 L C 1.988 178.920 176.870 0.103 0.000 1.089 50 L CA 1.469 56.381 54.840 0.120 0.000 0.757 50 L CB -0.688 41.489 42.059 0.197 0.000 0.899 50 L HN 0.151 nan 8.230 nan 0.000 0.434 51 Y N 0.400 120.721 120.300 0.036 0.000 2.089 51 Y HA -0.250 4.299 4.550 -0.000 0.000 0.282 51 Y C 2.536 178.445 175.900 0.015 0.000 1.139 51 Y CA 2.183 60.297 58.100 0.024 0.000 1.123 51 Y CB -0.167 38.311 38.460 0.029 0.000 0.980 51 Y HN 0.253 nan 8.280 nan 0.000 0.493 52 E N -0.221 120.012 120.200 0.056 0.000 2.110 52 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 52 E C 2.142 178.709 176.600 -0.055 0.000 0.988 52 E CA 1.323 57.717 56.400 -0.011 0.000 0.804 52 E CB -0.446 29.298 29.700 0.073 0.000 0.745 52 E HN 0.454 nan 8.360 nan 0.000 0.458 53 L N 0.594 121.789 121.223 -0.046 0.000 2.083 53 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 53 L C 2.166 178.948 176.870 -0.147 0.000 1.083 53 L CA 1.371 56.161 54.840 -0.084 0.000 0.752 53 L CB -0.318 41.687 42.059 -0.092 0.000 0.899 53 L HN -0.118 nan 8.230 nan 0.000 0.433 54 V N -0.922 118.883 119.914 -0.183 0.000 2.488 54 V HA -0.167 3.953 4.120 -0.000 0.000 0.246 54 V C 2.423 178.383 176.094 -0.222 0.000 1.046 54 V CA 1.305 63.481 62.300 -0.207 0.000 1.053 54 V CB -0.282 31.426 31.823 -0.192 0.000 0.679 54 V HN 0.439 nan 8.190 nan 0.000 0.458 55 L N 0.829 121.877 121.223 -0.292 0.000 2.046 55 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 55 L C 2.472 179.249 176.870 -0.156 0.000 1.077 55 L CA 2.314 56.990 54.840 -0.274 0.000 0.747 55 L CB -0.768 41.063 42.059 -0.379 0.000 0.896 55 L HN 0.255 nan 8.230 nan 0.000 0.432 56 A N -1.107 121.654 122.820 -0.099 0.000 1.933 56 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 56 A C 2.238 179.655 177.584 -0.278 0.000 1.175 56 A CA 1.692 53.675 52.037 -0.090 0.000 0.628 56 A CB -0.570 18.464 19.000 0.057 0.000 0.814 56 A HN 0.507 nan 8.150 nan 0.000 0.444 57 E N -0.312 119.767 120.200 -0.202 0.000 2.072 57 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 57 E C 1.793 178.270 176.600 -0.205 0.000 0.985 57 E CA 1.490 57.772 56.400 -0.198 0.000 0.801 57 E CB -0.235 29.366 29.700 -0.164 0.000 0.750 57 E HN 0.237 nan 8.360 nan 0.000 0.452 58 V N 0.746 120.545 119.914 -0.191 0.000 2.346 58 V HA -0.142 3.978 4.120 -0.000 0.000 0.244 58 V C 2.116 178.104 176.094 -0.178 0.000 1.037 58 V CA 1.890 64.093 62.300 -0.161 0.000 1.029 58 V CB -0.420 31.321 31.823 -0.137 0.000 0.663 58 V HN 0.275 nan 8.190 nan 0.000 0.454 59 E N -0.199 119.875 120.200 -0.210 0.000 2.085 59 E HA -0.290 4.060 4.350 -0.000 0.000 0.194 59 E C 2.309 178.712 176.600 -0.328 0.000 0.994 59 E CA 1.456 57.734 56.400 -0.204 0.000 0.801 59 E CB -0.142 29.486 29.700 -0.120 0.000 0.743 59 E HN 0.645 nan 8.360 nan 0.000 0.453 60 Q N 0.066 119.531 119.800 -0.559 0.000 2.096 60 Q HA -0.164 4.176 4.340 -0.000 0.000 0.204 60 Q C 2.204 178.073 176.000 -0.217 0.000 0.982 60 Q CA 1.379 56.910 55.803 -0.453 0.000 0.850 60 Q CB -0.157 28.309 28.738 -0.454 0.000 0.901 60 Q HN 0.230 nan 8.270 nan 0.000 0.422 61 A N 0.645 123.356 122.820 -0.182 0.000 1.898 61 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 61 A C 2.005 179.535 177.584 -0.090 0.000 1.181 61 A CA 1.108 53.075 52.037 -0.117 0.000 0.620 61 A CB -0.536 18.399 19.000 -0.108 0.000 0.819 61 A HN 0.351 nan 8.150 nan 0.000 0.442 62 L N -0.172 120.994 121.223 -0.095 0.000 2.005 62 L HA -0.058 4.282 4.340 -0.000 0.000 0.207 62 L C 2.280 179.122 176.870 -0.046 0.000 1.072 62 L CA 1.680 56.479 54.840 -0.068 0.000 0.744 62 L CB -0.589 41.431 42.059 -0.064 0.000 0.895 62 L HN 0.385 nan 8.230 nan 0.000 0.433 63 L N -0.351 120.846 121.223 -0.043 0.000 2.042 63 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 63 L C 2.348 179.214 176.870 -0.006 0.000 1.076 63 L CA 1.650 56.485 54.840 -0.008 0.000 0.749 63 L CB -0.820 41.247 42.059 0.014 0.000 0.893 63 L HN 0.401 nan 8.230 nan 0.000 0.432 64 D N -0.179 120.205 120.400 -0.026 0.000 2.084 64 D HA -0.217 4.423 4.640 -0.000 0.000 0.194 64 D C 2.264 178.563 176.300 -0.001 0.000 0.990 64 D CA 1.460 55.451 54.000 -0.015 0.000 0.826 64 D CB 0.085 40.866 40.800 -0.032 0.000 0.971 64 D HN 0.027 nan 8.370 nan 0.000 0.453 65 M N 0.003 119.596 119.600 -0.013 0.000 2.159 65 M HA -0.088 4.392 4.480 -0.000 0.000 0.263 65 M C 2.315 178.630 176.300 0.024 0.000 1.063 65 M CA 0.670 55.969 55.300 -0.001 0.000 1.110 65 M CB -0.739 31.842 32.600 -0.031 0.000 1.374 65 M HN 0.039 nan 8.290 nan 0.000 0.411 66 V N -0.065 119.856 119.914 0.013 0.000 2.453 66 V HA -0.225 3.895 4.120 -0.000 0.000 0.247 66 V C 2.579 178.727 176.094 0.089 0.000 1.048 66 V CA 1.106 63.431 62.300 0.042 0.000 1.049 66 V CB -0.486 31.345 31.823 0.014 0.000 0.672 66 V HN 0.361 nan 8.190 nan 0.000 0.457 67 M N -0.368 119.267 119.600 0.057 0.000 2.159 67 M HA -0.197 4.283 4.480 -0.000 0.000 0.263 67 M C 2.201 178.536 176.300 0.059 0.000 1.063 67 M CA 1.640 56.972 55.300 0.053 0.000 1.110 67 M CB -1.231 31.390 32.600 0.035 0.000 1.374 67 M HN 0.495 nan 8.290 nan 0.000 0.411 68 Q N -0.814 119.025 119.800 0.064 0.000 2.079 68 Q HA -0.226 4.114 4.340 -0.000 0.000 0.200 68 Q C 2.109 178.167 176.000 0.097 0.000 0.974 68 Q CA 1.485 57.326 55.803 0.063 0.000 0.840 68 Q CB -0.257 28.514 28.738 0.055 0.000 0.898 68 Q HN 0.517 nan 8.270 nan 0.000 0.430 69 Y N 0.373 120.669 120.300 -0.006 0.000 2.242 69 Y HA -0.107 4.443 4.550 -0.000 0.000 0.291 69 Y C 2.017 177.915 175.900 -0.004 0.000 1.137 69 Y CA 1.811 59.908 58.100 -0.006 0.000 1.181 69 Y CB -0.087 38.369 38.460 -0.006 0.000 0.989 69 Y HN 0.046 nan 8.280 nan 0.000 0.527 70 T N 0.860 115.482 114.554 0.113 0.000 3.129 70 T HA 0.072 4.422 4.350 -0.000 0.000 0.251 70 T C 0.394 175.090 174.700 -0.007 0.000 1.117 70 T CA 0.146 62.270 62.100 0.040 0.000 1.034 70 T CB -0.164 68.765 68.868 0.102 0.000 0.968 70 T HN 0.305 nan 8.240 nan 0.000 0.526 71 R N 0.012 120.507 120.500 -0.009 0.000 3.516 71 R HA -0.213 4.127 4.340 -0.000 0.000 0.271 71 R C 1.050 177.350 176.300 0.001 0.000 1.098 71 R CA 0.385 56.478 56.100 -0.012 0.000 0.732 71 R CB -2.272 28.008 30.300 -0.033 0.000 1.152 71 R HN 0.585 nan 8.270 nan 0.000 0.455 72 G N -0.195 108.614 108.800 0.015 0.000 2.159 72 G HA2 -0.361 3.598 3.960 -0.000 0.000 0.256 72 G HA3 -0.361 3.598 3.960 -0.000 0.000 0.256 72 G C -0.020 174.889 174.900 0.015 0.000 0.977 72 G CA 0.215 45.325 45.100 0.016 0.000 0.652 72 G HN 0.512 nan 8.290 nan 0.000 0.531 73 N N 0.711 119.420 118.700 0.015 0.000 2.431 73 N HA 0.179 4.919 4.740 -0.000 0.000 0.265 73 N C 1.488 177.010 175.510 0.021 0.000 1.184 73 N CA 0.393 53.451 53.050 0.014 0.000 0.943 73 N CB 0.441 38.934 38.487 0.010 0.000 1.080 73 N HN 0.605 nan 8.380 nan 0.000 0.477 74 Q N 1.760 121.571 119.800 0.019 0.000 2.123 74 Q HA -0.067 4.273 4.340 -0.000 0.000 0.199 74 Q C 1.398 177.411 176.000 0.022 0.000 0.966 74 Q CA 1.355 57.171 55.803 0.021 0.000 0.845 74 Q CB 0.151 28.899 28.738 0.018 0.000 0.907 74 Q HN 0.636 nan 8.270 nan 0.000 0.439 75 T N 0.705 115.270 114.554 0.018 0.000 2.684 75 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 75 T C 1.762 176.476 174.700 0.023 0.000 1.036 75 T CA 0.898 63.008 62.100 0.018 0.000 1.148 75 T CB -0.068 68.808 68.868 0.014 0.000 0.863 75 T HN 0.141 nan 8.240 nan 0.000 0.436 76 R N 0.803 121.319 120.500 0.027 0.000 2.073 76 R HA 0.024 4.364 4.340 -0.000 0.000 0.234 76 R C 2.707 179.036 176.300 0.048 0.000 1.134 76 R CA 1.511 57.633 56.100 0.037 0.000 0.952 76 R CB -0.887 29.436 30.300 0.039 0.000 0.850 76 R HN 0.431 nan 8.270 nan 0.000 0.433 77 A N 0.697 123.546 122.820 0.047 0.000 1.877 77 A HA -0.105 4.214 4.320 -0.000 0.000 0.216 77 A C 2.351 179.955 177.584 0.034 0.000 1.186 77 A CA 1.923 53.989 52.037 0.049 0.000 0.620 77 A CB -0.644 18.382 19.000 0.044 0.000 0.822 77 A HN 0.396 nan 8.150 nan 0.000 0.443 78 A N -0.938 121.899 122.820 0.028 0.000 1.933 78 A HA 0.019 4.339 4.320 -0.000 0.000 0.218 78 A C 1.979 179.575 177.584 0.020 0.000 1.175 78 A CA 1.627 53.677 52.037 0.022 0.000 0.628 78 A CB -0.447 18.565 19.000 0.020 0.000 0.814 78 A HN 0.382 nan 8.150 nan 0.000 0.444 79 L N -0.709 120.527 121.223 0.022 0.000 2.093 79 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 79 L C 2.633 179.514 176.870 0.019 0.000 1.085 79 L CA 1.651 56.504 54.840 0.020 0.000 0.755 79 L CB -0.907 41.166 42.059 0.023 0.000 0.904 79 L HN 0.415 nan 8.230 nan 0.000 0.435 80 M N -2.217 117.398 119.600 0.025 0.000 2.229 80 M HA -0.190 4.290 4.480 -0.000 0.000 0.264 80 M C 2.108 178.410 176.300 0.002 0.000 1.063 80 M CA 1.561 56.871 55.300 0.017 0.000 1.114 80 M CB -0.273 32.340 32.600 0.022 0.000 1.387 80 M HN 0.196 nan 8.290 nan 0.000 0.420 81 M N -0.859 118.744 119.600 0.006 0.000 2.447 81 M HA 0.104 4.584 4.480 -0.000 0.000 0.264 81 M C 1.146 177.448 176.300 0.004 0.000 1.095 81 M CA 0.806 56.106 55.300 0.001 0.000 1.125 81 M CB 0.258 32.862 32.600 0.006 0.000 1.389 81 M HN 0.544 nan 8.290 nan 0.000 0.459 82 G N 2.242 111.047 108.800 0.008 0.000 2.132 82 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.234 82 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.234 82 G C 0.102 175.008 174.900 0.011 0.000 0.989 82 G CA 0.352 45.458 45.100 0.009 0.000 0.676 82 G HN 0.579 nan 8.290 nan 0.000 0.522 83 I N -3.112 117.467 120.570 0.013 0.000 3.023 83 I HA 0.631 4.801 4.170 -0.000 0.000 0.312 83 I C 0.234 176.360 176.117 0.015 0.000 1.056 83 I CA -1.542 59.768 61.300 0.015 0.000 1.033 83 I CB 1.544 39.555 38.000 0.019 0.000 1.233 83 I HN -0.008 nan 8.210 nan 0.000 0.462 84 N N 2.314 121.023 118.700 0.014 0.000 2.518 84 N HA 0.041 4.781 4.740 -0.000 0.000 0.266 84 N C 0.753 176.271 175.510 0.013 0.000 1.196 84 N CA 0.101 53.158 53.050 0.012 0.000 0.947 84 N CB 1.374 39.867 38.487 0.011 0.000 1.098 84 N HN 0.770 nan 8.380 nan 0.000 0.450 85 R N 2.597 123.104 120.500 0.012 0.000 2.152 85 R HA -0.087 4.253 4.340 -0.000 0.000 0.232 85 R C 1.735 178.042 176.300 0.012 0.000 1.117 85 R CA 1.726 57.834 56.100 0.013 0.000 0.981 85 R CB -0.504 29.803 30.300 0.012 0.000 0.870 85 R HN 0.752 nan 8.270 nan 0.000 0.451 86 G N -0.593 108.212 108.800 0.009 0.000 2.418 86 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 86 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 86 G C 1.253 176.157 174.900 0.007 0.000 1.158 86 G CA 1.186 46.290 45.100 0.006 0.000 0.771 86 G HN 0.343 nan 8.290 nan 0.000 0.545 87 T N 1.156 115.715 114.554 0.010 0.000 2.737 87 T HA -0.095 4.255 4.350 -0.000 0.000 0.265 87 T C 2.263 176.973 174.700 0.016 0.000 1.038 87 T CA 1.068 63.175 62.100 0.012 0.000 1.144 87 T CB -0.267 68.610 68.868 0.015 0.000 0.866 87 T HN 0.127 nan 8.240 nan 0.000 0.434 88 L N 1.349 122.584 121.223 0.021 0.000 2.013 88 L HA -0.143 4.197 4.340 -0.000 0.000 0.212 88 L C 2.492 179.378 176.870 0.026 0.000 1.073 88 L CA 1.835 56.691 54.840 0.028 0.000 0.753 88 L CB -0.350 41.725 42.059 0.026 0.000 0.890 88 L HN 0.085 nan 8.230 nan 0.000 0.432 89 R N -0.801 119.709 120.500 0.016 0.000 2.092 89 R HA -0.124 4.215 4.340 -0.000 0.000 0.231 89 R C 2.331 178.631 176.300 0.000 0.000 1.119 89 R CA 1.351 57.457 56.100 0.011 0.000 0.970 89 R CB -0.274 30.031 30.300 0.007 0.000 0.864 89 R HN 0.374 nan 8.270 nan 0.000 0.440 90 K N 0.844 121.240 120.400 -0.007 0.000 2.026 90 K HA -0.157 4.163 4.320 -0.000 0.000 0.208 90 K C 1.941 178.512 176.600 -0.050 0.000 1.048 90 K CA 1.479 57.749 56.287 -0.027 0.000 0.929 90 K CB 0.023 32.507 32.500 -0.026 0.000 0.713 90 K HN 0.099 nan 8.250 nan 0.000 0.439 91 K N 0.352 120.739 120.400 -0.023 0.000 2.097 91 K HA -0.117 4.203 4.320 -0.000 0.000 0.205 91 K C 1.988 178.599 176.600 0.018 0.000 1.050 91 K CA 0.709 56.982 56.287 -0.022 0.000 0.938 91 K CB -0.051 32.499 32.500 0.084 0.000 0.718 91 K HN -0.026 nan 8.250 nan 0.000 0.442 92 L N 1.943 123.196 121.223 0.051 0.000 2.017 92 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 92 L C 2.277 179.167 176.870 0.034 0.000 1.073 92 L CA 1.777 56.661 54.840 0.074 0.000 0.745 92 L CB -0.578 41.509 42.059 0.047 0.000 0.894 92 L HN 0.110 nan 8.230 nan 0.000 0.432 93 K N -0.355 120.036 120.400 -0.014 0.000 2.103 93 K HA -0.212 4.108 4.320 -0.000 0.000 0.204 93 K C 2.226 178.771 176.600 -0.093 0.000 1.052 93 K CA 1.170 57.436 56.287 -0.035 0.000 0.945 93 K CB -0.050 32.430 32.500 -0.033 0.000 0.722 93 K HN 0.163 nan 8.250 nan 0.000 0.443 94 K N -0.142 120.140 120.400 -0.195 0.000 2.113 94 K HA -0.191 4.128 4.320 -0.000 0.000 0.208 94 K C 0.952 177.305 176.600 -0.411 0.000 1.047 94 K CA 1.614 57.688 56.287 -0.356 0.000 0.928 94 K CB -0.098 32.057 32.500 -0.576 0.000 0.716 94 K HN 0.216 nan 8.250 nan 0.000 0.446 95 Y N -0.234 120.061 120.300 -0.008 0.000 2.468 95 Y HA 0.257 4.807 4.550 0.001 0.000 0.268 95 Y C 1.013 176.908 175.900 -0.008 0.000 1.177 95 Y CA 0.038 58.132 58.100 -0.011 0.000 1.265 95 Y CB 0.500 38.951 38.460 -0.015 0.000 1.103 95 Y HN 0.259 nan 8.280 nan 0.000 0.522 96 G N 1.067 109.901 108.800 0.056 0.000 2.323 96 G HA2 -0.327 3.632 3.960 -0.000 0.000 0.292 96 G HA3 -0.327 3.632 3.960 -0.000 0.000 0.292 96 G C 0.599 175.534 174.900 0.058 0.000 1.040 96 G CA 0.725 45.853 45.100 0.046 0.000 0.942 96 G HN 0.464 nan 8.290 nan 0.000 0.506 97 M N -0.568 119.074 119.600 0.070 0.000 2.333 97 M HA 0.235 4.715 4.480 -0.000 0.000 0.257 97 M C 0.820 177.143 176.300 0.039 0.000 1.078 97 M CA 0.722 56.058 55.300 0.059 0.000 1.005 97 M CB 0.253 32.902 32.600 0.081 0.000 1.444 97 M HN 0.672 nan 8.290 nan 0.000 0.496 98 N N 0.000 118.718 118.700 0.030 0.000 1.763 98 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 98 N CA 0.000 53.061 53.050 0.019 0.000 0.885 98 N CB 0.000 38.498 38.487 0.019 0.000 1.341 98 N HN 0.000 nan 8.380 nan 0.000 0.667