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 1etx_1_A DATA FIRST_RESID 10 DATA SEQUENCE VLTVXXXXXX XXXXXKPLRD SVKQALKNYF AQLXXXXVND LYELVLAEVE DATA SEQUENCE QPLLDMVMQY TRGNATRAAL MMGINRGTLR KKLKKYGMN 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 10 V HA 0.000 nan 4.120 nan 0.000 0.244 10 V C 0.000 176.078 176.094 -0.027 0.000 1.182 10 V CA 0.000 62.287 62.300 -0.022 0.000 1.235 10 V CB 0.000 31.808 31.823 -0.025 0.000 1.184 11 L N 4.202 125.409 121.223 -0.027 0.000 2.272 11 L HA 0.797 5.137 4.340 -0.000 0.000 0.284 11 L C 0.173 177.028 176.870 -0.026 0.000 1.045 11 L CA 0.580 55.402 54.840 -0.031 0.000 0.842 11 L CB 1.185 43.225 42.059 -0.033 0.000 1.224 11 L HN 0.657 nan 8.230 nan 0.000 0.430 12 T N 0.056 114.595 114.554 -0.026 0.000 2.901 12 T HA 0.792 5.142 4.350 -0.000 0.000 0.293 12 T C -0.200 174.486 174.700 -0.023 0.000 1.084 12 T CA -0.739 61.348 62.100 -0.022 0.000 1.008 12 T CB 2.271 71.129 68.868 -0.018 0.000 1.170 12 T HN 0.228 nan 8.240 nan 0.000 0.509 26 P HA -0.045 nan 4.420 nan 0.000 0.268 26 P C 0.791 178.080 177.300 -0.020 0.000 1.205 26 P CA 0.087 63.178 63.100 -0.016 0.000 0.771 26 P CB 0.844 32.536 31.700 -0.012 0.000 0.858 27 L N 4.625 125.834 121.223 -0.023 0.000 2.081 27 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 27 L C 2.742 179.595 176.870 -0.029 0.000 1.080 27 L CA 1.915 56.738 54.840 -0.029 0.000 0.754 27 L CB -0.977 41.062 42.059 -0.033 0.000 0.893 27 L HN 0.386 nan 8.230 nan 0.000 0.433 28 R N -1.395 119.091 120.500 -0.022 0.000 2.127 28 R HA -0.171 4.169 4.340 -0.000 0.000 0.238 28 R C 1.544 177.831 176.300 -0.021 0.000 1.134 28 R CA 1.636 57.724 56.100 -0.020 0.000 0.975 28 R CB -1.089 29.204 30.300 -0.010 0.000 0.865 28 R HN 0.316 nan 8.270 nan 0.000 0.447 29 D N 0.847 121.236 120.400 -0.019 0.000 2.178 29 D HA -0.052 4.588 4.640 -0.000 0.000 0.202 29 D C 1.769 178.053 176.300 -0.027 0.000 0.974 29 D CA 1.416 55.405 54.000 -0.019 0.000 0.841 29 D CB -0.023 40.768 40.800 -0.015 0.000 0.953 29 D HN 0.240 nan 8.370 nan 0.000 0.478 30 S N -0.349 115.332 115.700 -0.032 0.000 2.387 30 S HA -0.060 4.410 4.470 -0.000 0.000 0.226 30 S C 2.283 176.852 174.600 -0.053 0.000 1.026 30 S CA 0.293 58.469 58.200 -0.040 0.000 0.972 30 S CB -0.048 63.127 63.200 -0.041 0.000 0.814 30 S HN 0.083 nan 8.310 nan 0.000 0.477 31 V N 2.258 122.140 119.914 -0.053 0.000 2.295 31 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 31 V C 2.419 178.469 176.094 -0.074 0.000 1.049 31 V CA 1.936 64.197 62.300 -0.066 0.000 1.024 31 V CB -0.561 31.230 31.823 -0.053 0.000 0.648 31 V HN 0.438 nan 8.190 nan 0.000 0.447 32 K N -0.075 120.293 120.400 -0.053 0.000 2.032 32 K HA -0.305 4.015 4.320 -0.000 0.000 0.209 32 K C 2.284 178.841 176.600 -0.072 0.000 1.048 32 K CA 2.101 58.357 56.287 -0.052 0.000 0.927 32 K CB -0.204 32.282 32.500 -0.023 0.000 0.712 32 K HN 0.375 nan 8.250 nan 0.000 0.441 33 Q N 0.388 120.154 119.800 -0.057 0.000 2.084 33 Q HA -0.053 4.286 4.340 -0.000 0.000 0.202 33 Q C 1.776 177.732 176.000 -0.074 0.000 0.978 33 Q CA 1.996 57.768 55.803 -0.053 0.000 0.844 33 Q CB -0.424 28.292 28.738 -0.037 0.000 0.898 33 Q HN 0.423 nan 8.270 nan 0.000 0.426 34 A N -0.033 122.735 122.820 -0.087 0.000 1.933 34 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 34 A C 2.094 179.590 177.584 -0.146 0.000 1.175 34 A CA 1.390 53.368 52.037 -0.099 0.000 0.628 34 A CB -0.697 18.239 19.000 -0.108 0.000 0.814 34 A HN 0.450 nan 8.150 nan 0.000 0.444 35 L N -0.913 120.173 121.223 -0.228 0.000 2.109 35 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 35 L C 2.548 179.054 176.870 -0.607 0.000 1.086 35 L CA 1.375 55.924 54.840 -0.485 0.000 0.760 35 L CB -0.354 41.400 42.059 -0.508 0.000 0.910 35 L HN 0.343 nan 8.230 nan 0.000 0.437 36 K N 0.218 120.451 120.400 -0.280 0.000 2.026 36 K HA -0.155 4.164 4.320 -0.000 0.000 0.208 36 K C 1.800 178.370 176.600 -0.050 0.000 1.048 36 K CA 1.748 57.964 56.287 -0.119 0.000 0.929 36 K CB -0.285 32.196 32.500 -0.033 0.000 0.713 36 K HN 0.433 nan 8.250 nan 0.000 0.439 37 N N -0.176 118.499 118.700 -0.041 0.000 2.120 37 N HA -0.209 4.531 4.740 -0.000 0.000 0.188 37 N C 1.831 177.383 175.510 0.069 0.000 1.024 37 N CA 0.953 54.011 53.050 0.014 0.000 0.852 37 N CB -0.173 38.320 38.487 0.010 0.000 1.003 37 N HN 0.160 nan 8.380 nan 0.000 0.424 38 Y N 1.229 121.461 120.300 -0.113 0.000 2.145 38 Y HA -0.172 4.377 4.550 -0.000 0.000 0.286 38 Y C 1.756 177.724 175.900 0.114 0.000 1.145 38 Y CA 1.314 59.384 58.100 -0.050 0.000 1.148 38 Y CB -0.481 37.899 38.460 -0.133 0.000 0.981 38 Y HN -0.034 nan 8.280 nan 0.000 0.507 39 F N 0.102 120.007 119.950 -0.076 0.000 2.171 39 F HA -0.107 4.420 4.527 -0.000 0.000 0.300 39 F C 2.683 178.402 175.800 -0.136 0.000 1.090 39 F CA 0.841 58.735 58.000 -0.175 0.000 1.293 39 F CB -1.668 37.299 39.000 -0.056 0.000 1.013 39 F HN 0.155 nan 8.300 nan 0.000 0.486 40 A N -0.531 122.361 122.820 0.120 0.000 2.070 40 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 40 A C 2.052 179.646 177.584 0.016 0.000 1.159 40 A CA 1.283 53.353 52.037 0.056 0.000 0.656 40 A CB -0.731 18.299 19.000 0.049 0.000 0.800 40 A HN 0.485 nan 8.150 nan 0.000 0.453 41 Q N -0.606 119.194 119.800 -0.001 0.000 2.432 41 Q HA 0.237 4.577 4.340 -0.000 0.000 0.205 41 Q C 0.364 176.328 176.000 -0.060 0.000 0.945 41 Q CA -0.178 55.617 55.803 -0.013 0.000 0.924 41 Q CB -0.031 28.727 28.738 0.033 0.000 1.016 41 Q HN 0.609 nan 8.270 nan 0.000 0.503 48 N N 1.539 120.283 118.700 0.073 0.000 2.217 48 N HA 0.088 4.828 4.740 -0.000 0.000 0.239 48 N C -0.141 175.420 175.510 0.085 0.000 1.330 48 N CA 0.347 53.437 53.050 0.066 0.000 0.838 48 N CB 0.747 39.260 38.487 0.044 0.000 1.287 48 N HN 0.790 nan 8.380 nan 0.000 0.498 49 D N -0.132 120.334 120.400 0.109 0.000 2.673 49 D HA 0.067 4.707 4.640 -0.000 0.000 0.278 49 D C 1.157 177.540 176.300 0.138 0.000 1.393 49 D CA -0.489 53.581 54.000 0.115 0.000 0.805 49 D CB -0.178 40.676 40.800 0.091 0.000 1.110 49 D HN 0.029 nan 8.370 nan 0.000 0.476 50 L N 0.233 121.560 121.223 0.173 0.000 2.079 50 L HA -0.100 4.240 4.340 -0.000 0.000 0.210 50 L C 1.943 178.905 176.870 0.155 0.000 1.081 50 L CA 1.594 56.550 54.840 0.192 0.000 0.752 50 L CB -0.802 41.417 42.059 0.267 0.000 0.896 50 L HN 0.178 nan 8.230 nan 0.000 0.433 51 Y N 0.351 120.695 120.300 0.073 0.000 2.114 51 Y HA -0.215 4.335 4.550 -0.000 0.000 0.284 51 Y C 2.506 178.433 175.900 0.045 0.000 1.143 51 Y CA 2.096 60.229 58.100 0.055 0.000 1.135 51 Y CB -0.114 38.375 38.460 0.048 0.000 0.980 51 Y HN 0.257 nan 8.280 nan 0.000 0.499 52 E N 0.072 120.312 120.200 0.068 0.000 2.110 52 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 52 E C 2.218 178.791 176.600 -0.045 0.000 0.988 52 E CA 1.236 57.633 56.400 -0.004 0.000 0.804 52 E CB -0.648 29.102 29.700 0.084 0.000 0.745 52 E HN 0.498 nan 8.360 nan 0.000 0.458 53 L N 0.801 122.011 121.223 -0.022 0.000 1.989 53 L HA -0.186 4.154 4.340 -0.000 0.000 0.211 53 L C 2.335 179.134 176.870 -0.119 0.000 1.071 53 L CA 1.474 56.282 54.840 -0.053 0.000 0.749 53 L CB -0.469 41.561 42.059 -0.048 0.000 0.890 53 L HN -0.104 nan 8.230 nan 0.000 0.431 54 V N -0.670 119.153 119.914 -0.151 0.000 2.358 54 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 54 V C 2.487 178.452 176.094 -0.215 0.000 1.047 54 V CA 1.656 63.845 62.300 -0.184 0.000 1.035 54 V CB -0.605 31.119 31.823 -0.165 0.000 0.658 54 V HN 0.487 nan 8.190 nan 0.000 0.452 55 L N 0.716 121.757 121.223 -0.304 0.000 2.079 55 L HA -0.139 4.200 4.340 -0.000 0.000 0.210 55 L C 2.435 179.225 176.870 -0.132 0.000 1.081 55 L CA 2.305 56.985 54.840 -0.267 0.000 0.752 55 L CB -0.793 41.052 42.059 -0.357 0.000 0.896 55 L HN 0.257 nan 8.230 nan 0.000 0.433 56 A N -1.055 121.721 122.820 -0.072 0.000 1.930 56 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 56 A C 2.229 179.674 177.584 -0.232 0.000 1.175 56 A CA 1.540 53.539 52.037 -0.062 0.000 0.627 56 A CB -0.561 18.501 19.000 0.104 0.000 0.815 56 A HN 0.495 nan 8.150 nan 0.000 0.443 57 E N -0.624 119.472 120.200 -0.174 0.000 2.347 57 E HA -0.017 4.333 4.350 -0.000 0.000 0.196 57 E C 1.391 177.884 176.600 -0.178 0.000 1.008 57 E CA 1.108 57.404 56.400 -0.173 0.000 0.852 57 E CB 0.013 29.620 29.700 -0.155 0.000 0.783 57 E HN 0.277 nan 8.360 nan 0.000 0.505 58 V N -0.197 119.607 119.914 -0.184 0.000 3.048 58 V HA 0.035 4.155 4.120 -0.000 0.000 0.241 58 V C 1.889 177.879 176.094 -0.174 0.000 1.129 58 V CA 0.879 63.085 62.300 -0.157 0.000 1.128 58 V CB -0.042 31.703 31.823 -0.129 0.000 0.849 58 V HN 0.173 nan 8.190 nan 0.000 0.475 59 E N 0.275 120.346 120.200 -0.215 0.000 2.047 59 E HA -0.296 4.054 4.350 -0.000 0.000 0.191 59 E C 2.149 178.547 176.600 -0.336 0.000 0.987 59 E CA 1.604 57.873 56.400 -0.218 0.000 0.799 59 E CB -0.024 29.595 29.700 -0.134 0.000 0.752 59 E HN 0.604 nan 8.360 nan 0.000 0.449 60 Q N 0.627 120.076 119.800 -0.585 0.000 2.030 60 Q HA -0.133 4.207 4.340 -0.000 0.000 0.204 60 Q C -0.794 175.064 176.000 -0.237 0.000 0.986 60 Q CA 2.304 57.806 55.803 -0.503 0.000 0.843 60 Q CB -0.553 27.867 28.738 -0.530 0.000 0.904 60 Q HN 0.176 nan 8.270 nan 0.000 0.420 61 P HA -0.146 nan 4.420 nan 0.000 0.221 61 P C 1.396 178.639 177.300 -0.094 0.000 1.150 61 P CA 0.831 63.860 63.100 -0.120 0.000 0.800 61 P CB -0.066 31.569 31.700 -0.109 0.000 0.787 62 L N -0.144 121.016 121.223 -0.104 0.000 2.027 62 L HA -0.093 4.247 4.340 -0.000 0.000 0.206 62 L C 2.522 179.361 176.870 -0.052 0.000 1.074 62 L CA 1.666 56.462 54.840 -0.074 0.000 0.745 62 L CB -1.564 40.452 42.059 -0.070 0.000 0.898 62 L HN -0.206 nan 8.230 nan 0.000 0.433 63 L N -0.469 120.721 121.223 -0.056 0.000 2.042 63 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 63 L C 2.327 179.189 176.870 -0.013 0.000 1.076 63 L CA 1.373 56.201 54.840 -0.020 0.000 0.749 63 L CB -0.868 41.188 42.059 -0.006 0.000 0.893 63 L HN 0.309 nan 8.230 nan 0.000 0.432 64 D N -0.403 119.978 120.400 -0.033 0.000 2.084 64 D HA -0.173 4.467 4.640 -0.000 0.000 0.194 64 D C 2.316 178.616 176.300 -0.000 0.000 0.990 64 D CA 1.255 55.244 54.000 -0.017 0.000 0.826 64 D CB -0.059 40.720 40.800 -0.034 0.000 0.971 64 D HN 0.140 nan 8.370 nan 0.000 0.453 65 M N 0.516 120.109 119.600 -0.011 0.000 2.117 65 M HA -0.101 4.379 4.480 -0.000 0.000 0.262 65 M C 2.468 178.790 176.300 0.037 0.000 1.065 65 M CA 0.833 56.136 55.300 0.006 0.000 1.114 65 M CB -1.040 31.546 32.600 -0.025 0.000 1.361 65 M HN 0.045 nan 8.290 nan 0.000 0.408 66 V N -2.470 117.455 119.914 0.019 0.000 2.379 66 V HA -0.177 3.943 4.120 -0.000 0.000 0.245 66 V C 2.367 178.521 176.094 0.099 0.000 1.044 66 V CA 1.115 63.445 62.300 0.050 0.000 1.036 66 V CB -0.861 30.971 31.823 0.015 0.000 0.664 66 V HN 0.258 nan 8.190 nan 0.000 0.453 67 M N 0.306 119.943 119.600 0.062 0.000 2.175 67 M HA -0.138 4.342 4.480 -0.000 0.000 0.264 67 M C 2.368 178.705 176.300 0.061 0.000 1.063 67 M CA 2.222 57.555 55.300 0.056 0.000 1.119 67 M CB -1.202 31.419 32.600 0.036 0.000 1.377 67 M HN 0.663 nan 8.290 nan 0.000 0.415 68 Q N -0.695 119.145 119.800 0.066 0.000 2.050 68 Q HA -0.234 4.105 4.340 -0.000 0.000 0.202 68 Q C 2.123 178.176 176.000 0.089 0.000 0.980 68 Q CA 1.613 57.453 55.803 0.061 0.000 0.840 68 Q CB -0.306 28.465 28.738 0.056 0.000 0.898 68 Q HN 0.508 nan 8.270 nan 0.000 0.424 69 Y N 0.954 121.250 120.300 -0.008 0.000 2.224 69 Y HA -0.177 4.373 4.550 -0.000 0.000 0.289 69 Y C 2.078 177.975 175.900 -0.004 0.000 1.146 69 Y CA 1.984 60.081 58.100 -0.007 0.000 1.182 69 Y CB -0.106 38.350 38.460 -0.007 0.000 0.983 69 Y HN 0.300 nan 8.280 nan 0.000 0.524 70 T N -2.666 111.937 114.554 0.081 0.000 3.122 70 T HA 0.201 4.551 4.350 -0.000 0.000 0.250 70 T C 0.642 175.329 174.700 -0.022 0.000 1.067 70 T CA -0.017 62.086 62.100 0.004 0.000 0.966 70 T CB -0.321 68.593 68.868 0.076 0.000 1.002 70 T HN 0.357 nan 8.240 nan 0.000 0.542 71 R N 0.507 120.994 120.500 -0.022 0.000 3.422 71 R HA -0.162 4.178 4.340 -0.000 0.000 0.267 71 R C 1.135 177.434 176.300 -0.002 0.000 1.074 71 R CA 0.410 56.499 56.100 -0.019 0.000 0.718 71 R CB -2.111 28.167 30.300 -0.037 0.000 1.157 71 R HN 0.926 nan 8.270 nan 0.000 0.440 72 G N -0.163 108.645 108.800 0.013 0.000 2.143 72 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.248 72 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.248 72 G C -0.175 174.734 174.900 0.015 0.000 0.991 72 G CA 0.215 45.324 45.100 0.015 0.000 0.689 72 G HN 0.499 nan 8.290 nan 0.000 0.522 73 N N 0.726 119.435 118.700 0.016 0.000 2.415 73 N HA 0.497 5.237 4.740 -0.000 0.000 0.246 73 N C 1.544 177.069 175.510 0.024 0.000 1.078 73 N CA 0.603 53.662 53.050 0.015 0.000 0.942 73 N CB 0.938 39.431 38.487 0.010 0.000 1.140 73 N HN 0.375 nan 8.380 nan 0.000 0.501 74 A N 3.418 126.251 122.820 0.021 0.000 1.902 74 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 74 A C 2.017 179.616 177.584 0.025 0.000 1.181 74 A CA 1.735 53.787 52.037 0.024 0.000 0.623 74 A CB -0.565 18.447 19.000 0.021 0.000 0.818 74 A HN 0.677 nan 8.150 nan 0.000 0.443 75 T N -0.512 114.054 114.554 0.021 0.000 2.708 75 T HA -0.132 4.218 4.350 -0.000 0.000 0.266 75 T C 2.091 176.807 174.700 0.026 0.000 1.037 75 T CA 1.463 63.576 62.100 0.020 0.000 1.146 75 T CB -0.225 68.652 68.868 0.016 0.000 0.865 75 T HN 0.464 nan 8.240 nan 0.000 0.435 76 R N 0.644 121.162 120.500 0.030 0.000 2.092 76 R HA 0.046 4.386 4.340 -0.000 0.000 0.231 76 R C 2.769 179.102 176.300 0.055 0.000 1.119 76 R CA 1.186 57.311 56.100 0.042 0.000 0.970 76 R CB -0.434 29.892 30.300 0.043 0.000 0.864 76 R HN 0.366 nan 8.270 nan 0.000 0.440 77 A N 1.215 124.067 122.820 0.053 0.000 1.873 77 A HA -0.099 4.221 4.320 -0.000 0.000 0.215 77 A C 2.373 179.979 177.584 0.038 0.000 1.186 77 A CA 1.658 53.728 52.037 0.055 0.000 0.616 77 A CB -0.598 18.431 19.000 0.050 0.000 0.823 77 A HN 0.379 nan 8.150 nan 0.000 0.442 78 A N -0.202 122.637 122.820 0.032 0.000 1.877 78 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 78 A C 2.187 179.784 177.584 0.023 0.000 1.186 78 A CA 1.552 53.604 52.037 0.025 0.000 0.620 78 A CB -0.686 18.328 19.000 0.023 0.000 0.822 78 A HN 0.474 nan 8.150 nan 0.000 0.443 79 L N -1.340 119.898 121.223 0.025 0.000 2.042 79 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 79 L C 2.897 179.780 176.870 0.021 0.000 1.076 79 L CA 1.695 56.549 54.840 0.023 0.000 0.749 79 L CB -0.466 41.608 42.059 0.025 0.000 0.893 79 L HN 0.429 nan 8.230 nan 0.000 0.432 80 M N -1.297 118.320 119.600 0.027 0.000 2.159 80 M HA -0.232 4.248 4.480 -0.000 0.000 0.263 80 M C 2.260 178.560 176.300 -0.001 0.000 1.063 80 M CA 1.829 57.138 55.300 0.016 0.000 1.110 80 M CB -0.170 32.443 32.600 0.022 0.000 1.374 80 M HN 0.258 nan 8.290 nan 0.000 0.411 81 M N -1.017 118.586 119.600 0.004 0.000 2.492 81 M HA 0.060 4.540 4.480 -0.000 0.000 0.262 81 M C 1.115 177.417 176.300 0.004 0.000 1.090 81 M CA 0.912 56.212 55.300 -0.000 0.000 1.110 81 M CB 0.045 32.649 32.600 0.006 0.000 1.407 81 M HN 0.548 nan 8.290 nan 0.000 0.470 82 G N 2.477 111.282 108.800 0.008 0.000 2.149 82 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.235 82 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.235 82 G C 0.023 174.931 174.900 0.013 0.000 1.018 82 G CA 0.348 45.453 45.100 0.009 0.000 0.728 82 G HN 0.608 nan 8.290 nan 0.000 0.508 83 I N -2.339 118.240 120.570 0.015 0.000 2.785 83 I HA 0.746 4.915 4.170 -0.000 0.000 0.302 83 I C 0.066 176.193 176.117 0.017 0.000 1.069 83 I CA -1.469 59.842 61.300 0.018 0.000 1.045 83 I CB 1.690 39.704 38.000 0.022 0.000 1.236 83 I HN 0.103 nan 8.210 nan 0.000 0.429 84 N N 3.146 121.855 118.700 0.016 0.000 2.354 84 N HA 0.154 4.894 4.740 -0.000 0.000 0.246 84 N C 0.646 176.166 175.510 0.017 0.000 1.285 84 N CA -0.540 52.519 53.050 0.015 0.000 0.925 84 N CB 0.620 39.115 38.487 0.013 0.000 1.174 84 N HN 0.799 nan 8.380 nan 0.000 0.478 85 R N -0.239 120.271 120.500 0.015 0.000 2.096 85 R HA -0.073 4.267 4.340 -0.000 0.000 0.235 85 R C 1.892 178.202 176.300 0.015 0.000 1.127 85 R CA 1.565 57.675 56.100 0.016 0.000 0.968 85 R CB -0.917 29.392 30.300 0.014 0.000 0.861 85 R HN 0.821 nan 8.270 nan 0.000 0.440 86 G N -0.583 108.224 108.800 0.013 0.000 2.418 86 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 86 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 86 G C 1.281 176.188 174.900 0.012 0.000 1.158 86 G CA 1.277 46.383 45.100 0.011 0.000 0.771 86 G HN 0.347 nan 8.290 nan 0.000 0.545 87 T N 0.981 115.544 114.554 0.015 0.000 2.777 87 T HA -0.086 4.264 4.350 -0.000 0.000 0.266 87 T C 2.255 176.970 174.700 0.025 0.000 1.040 87 T CA 1.096 63.206 62.100 0.018 0.000 1.141 87 T CB -0.194 68.687 68.868 0.021 0.000 0.868 87 T HN 0.146 nan 8.240 nan 0.000 0.444 88 L N 1.374 122.613 121.223 0.027 0.000 2.017 88 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 88 L C 2.461 179.351 176.870 0.035 0.000 1.073 88 L CA 1.764 56.624 54.840 0.034 0.000 0.745 88 L CB -0.342 41.735 42.059 0.031 0.000 0.894 88 L HN 0.048 nan 8.230 nan 0.000 0.432 89 R N -0.552 119.963 120.500 0.025 0.000 2.148 89 R HA -0.174 4.166 4.340 -0.000 0.000 0.227 89 R C 2.310 178.618 176.300 0.014 0.000 1.103 89 R CA 1.404 57.517 56.100 0.021 0.000 0.983 89 R CB -0.327 29.981 30.300 0.015 0.000 0.874 89 R HN 0.415 nan 8.270 nan 0.000 0.451 90 K N 1.506 121.911 120.400 0.008 0.000 2.025 90 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 90 K C 1.694 178.282 176.600 -0.020 0.000 1.049 90 K CA 1.332 57.614 56.287 -0.009 0.000 0.933 90 K CB 0.161 32.655 32.500 -0.010 0.000 0.714 90 K HN -0.004 nan 8.250 nan 0.000 0.438 91 K N 0.651 121.059 120.400 0.013 0.000 2.026 91 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 91 K C 2.183 178.840 176.600 0.096 0.000 1.048 91 K CA 1.513 57.828 56.287 0.046 0.000 0.929 91 K CB -0.198 32.381 32.500 0.131 0.000 0.713 91 K HN 0.135 nan 8.250 nan 0.000 0.439 92 L N 1.304 122.585 121.223 0.097 0.000 2.012 92 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 92 L C 2.683 179.592 176.870 0.065 0.000 1.073 92 L CA 1.440 56.343 54.840 0.106 0.000 0.748 92 L CB -0.400 41.698 42.059 0.064 0.000 0.891 92 L HN 0.208 nan 8.230 nan 0.000 0.431 93 K N 0.659 121.067 120.400 0.013 0.000 2.026 93 K HA -0.257 4.062 4.320 -0.000 0.000 0.208 93 K C 2.237 178.798 176.600 -0.065 0.000 1.048 93 K CA 1.618 57.897 56.287 -0.015 0.000 0.929 93 K CB -0.043 32.444 32.500 -0.022 0.000 0.713 93 K HN 0.118 nan 8.250 nan 0.000 0.439 94 K N -0.218 120.091 120.400 -0.152 0.000 2.089 94 K HA -0.203 4.117 4.320 -0.000 0.000 0.210 94 K C 1.142 177.498 176.600 -0.407 0.000 1.048 94 K CA 1.769 57.858 56.287 -0.331 0.000 0.926 94 K CB -0.150 32.028 32.500 -0.536 0.000 0.714 94 K HN 0.201 nan 8.250 nan 0.000 0.448 95 Y N -0.062 120.235 120.300 -0.006 0.000 2.493 95 Y HA 0.256 4.807 4.550 0.001 0.000 0.275 95 Y C 1.043 176.939 175.900 -0.007 0.000 1.183 95 Y CA 0.138 58.232 58.100 -0.009 0.000 1.258 95 Y CB 0.469 38.921 38.460 -0.013 0.000 1.108 95 Y HN 0.303 nan 8.280 nan 0.000 0.521 96 G N 0.925 109.766 108.800 0.069 0.000 2.305 96 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.287 96 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.287 96 G C 0.695 175.632 174.900 0.061 0.000 1.036 96 G CA 0.775 45.905 45.100 0.050 0.000 0.887 96 G HN 0.475 nan 8.290 nan 0.000 0.505 97 M N -0.332 119.314 119.600 0.077 0.000 2.428 97 M HA 0.132 4.611 4.480 -0.000 0.000 0.239 97 M C 1.449 177.774 176.300 0.041 0.000 1.121 97 M CA 0.485 55.822 55.300 0.062 0.000 1.019 97 M CB -0.109 32.538 32.600 0.078 0.000 1.485 97 M HN 0.619 nan 8.290 nan 0.000 0.484 98 N N 0.000 118.721 118.700 0.035 0.000 1.763 98 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 98 N CA 0.000 53.064 53.050 0.024 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