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 3ctw_1_D DATA FIRST_RESID 21 DATA SEQUENCE ARSELFDRTF EEGMQLVEET AAYLDGAGRH DSKVLSRNAA LGYATESMRL DATA SEQUENCE TTRLMQVASW LLVQRAVREG EMPPEAACAE AYRXXXXXXX XXXXVEELPF DATA SEQUENCE GLMNLLQRSE RLYERVRHLD RRMYVESPNE 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 21 A HA 0.000 nan 4.320 nan 0.000 0.244 21 A C 0.000 177.477 177.584 -0.178 0.000 1.274 21 A CA 0.000 51.906 52.037 -0.218 0.000 0.836 21 A CB 0.000 18.870 19.000 -0.217 0.000 0.831 22 R N 0.625 121.030 120.500 -0.158 0.000 2.105 22 R HA 0.384 4.723 4.340 -0.001 0.000 0.214 22 R C 1.661 177.846 176.300 -0.191 0.000 1.091 22 R CA 1.778 57.794 56.100 -0.141 0.000 1.007 22 R CB -1.372 28.870 30.300 -0.096 0.000 0.912 22 R HN 2.215 nan 8.270 nan 0.000 0.450 23 S N -1.018 114.564 115.700 -0.197 0.000 3.367 23 S HA -0.066 4.404 4.470 -0.001 0.000 0.375 23 S C 0.071 174.459 174.600 -0.353 0.000 0.962 23 S CA 1.135 59.162 58.200 -0.289 0.000 1.229 23 S CB -2.496 60.382 63.200 -0.537 0.000 0.905 23 S HN 1.598 nan 8.310 nan 0.000 0.482 24 E N 1.328 121.448 120.200 -0.132 0.000 2.232 24 E HA 0.799 5.148 4.350 -0.001 0.000 0.265 24 E C 1.142 177.794 176.600 0.087 0.000 1.001 24 E CA -0.530 55.854 56.400 -0.027 0.000 0.870 24 E CB 0.572 30.249 29.700 -0.038 0.000 1.175 24 E HN 1.941 nan 8.360 nan 0.000 0.407 25 L N -1.224 120.081 121.223 0.137 0.000 5.174 25 L HA -0.213 4.127 4.340 -0.001 0.000 0.420 25 L C 1.030 178.043 176.870 0.239 0.000 0.973 25 L CA 1.968 56.898 54.840 0.149 0.000 1.381 25 L CB -2.083 40.035 42.059 0.099 0.000 1.819 25 L HN 1.044 nan 8.230 nan 0.000 0.645 26 F N 0.311 120.299 119.950 0.064 0.000 2.695 26 F HA 0.251 4.777 4.527 -0.001 0.000 0.301 26 F C 1.079 176.961 175.800 0.137 0.000 1.182 26 F CA 0.363 58.431 58.000 0.113 0.000 1.412 26 F CB -0.130 38.941 39.000 0.119 0.000 1.056 26 F HN 0.098 nan 8.300 nan 0.000 0.522 27 D N 0.496 121.101 120.400 0.341 0.000 2.327 27 D HA 0.023 4.663 4.640 -0.001 0.000 0.205 27 D C 2.060 178.451 176.300 0.152 0.000 0.989 27 D CA 0.495 54.653 54.000 0.264 0.000 0.873 27 D CB -0.000 40.922 40.800 0.203 0.000 0.955 27 D HN 0.332 nan 8.370 nan 0.000 0.515 28 R N -0.149 120.418 120.500 0.113 0.000 2.073 28 R HA -0.033 4.307 4.340 -0.001 0.000 0.229 28 R C 2.081 178.396 176.300 0.024 0.000 1.120 28 R CA 1.352 57.492 56.100 0.068 0.000 0.967 28 R CB -0.413 29.924 30.300 0.062 0.000 0.862 28 R HN 0.109 nan 8.270 nan 0.000 0.436 29 T N -0.041 114.510 114.554 -0.005 0.000 2.951 29 T HA -0.109 4.240 4.350 -0.001 0.000 0.268 29 T C 1.453 176.085 174.700 -0.114 0.000 1.073 29 T CA 0.704 62.770 62.100 -0.056 0.000 1.134 29 T CB -0.153 68.689 68.868 -0.043 0.000 0.884 29 T HN 0.178 nan 8.240 nan 0.000 0.479 30 F N 1.856 121.601 119.950 -0.342 0.000 2.128 30 F HA 0.080 4.607 4.527 -0.001 0.000 0.295 30 F C 2.353 178.077 175.800 -0.127 0.000 1.100 30 F CA 1.325 59.136 58.000 -0.317 0.000 1.260 30 F CB -0.124 38.628 39.000 -0.413 0.000 1.009 30 F HN 0.099 nan 8.300 nan 0.000 0.476 31 E N 0.348 120.560 120.200 0.021 0.000 2.153 31 E HA -0.257 4.092 4.350 -0.001 0.000 0.194 31 E C 2.087 178.626 176.600 -0.102 0.000 0.988 31 E CA 1.301 57.682 56.400 -0.032 0.000 0.811 31 E CB -0.448 29.291 29.700 0.064 0.000 0.746 31 E HN 0.664 nan 8.360 nan 0.000 0.466 32 E N 0.261 120.407 120.200 -0.089 0.000 2.107 32 E HA -0.103 4.247 4.350 -0.001 0.000 0.191 32 E C 2.092 178.621 176.600 -0.118 0.000 0.982 32 E CA 1.016 57.367 56.400 -0.082 0.000 0.809 32 E CB -0.134 29.532 29.700 -0.056 0.000 0.756 32 E HN 0.207 nan 8.360 nan 0.000 0.459 33 G N 0.969 109.665 108.800 -0.174 0.000 2.402 33 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.216 33 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.216 33 G C 1.535 176.307 174.900 -0.214 0.000 1.162 33 G CA 0.699 45.689 45.100 -0.183 0.000 0.777 33 G HN 0.164 nan 8.290 nan 0.000 0.539 34 M N 0.237 119.641 119.600 -0.328 0.000 2.254 34 M HA 0.015 4.494 4.480 -0.001 0.000 0.265 34 M C 2.394 178.605 176.300 -0.149 0.000 1.066 34 M CA 0.940 56.068 55.300 -0.285 0.000 1.123 34 M CB -0.935 31.415 32.600 -0.416 0.000 1.388 34 M HN 0.413 nan 8.290 nan 0.000 0.425 35 Q N 0.467 120.193 119.800 -0.123 0.000 2.083 35 Q HA -0.085 4.255 4.340 -0.001 0.000 0.198 35 Q C 2.150 178.115 176.000 -0.059 0.000 0.969 35 Q CA 0.897 56.658 55.803 -0.070 0.000 0.838 35 Q CB 0.092 28.797 28.738 -0.055 0.000 0.900 35 Q HN 0.461 nan 8.270 nan 0.000 0.436 36 L N -0.017 121.164 121.223 -0.070 0.000 2.093 36 L HA -0.149 4.190 4.340 -0.001 0.000 0.208 36 L C 2.187 179.029 176.870 -0.048 0.000 1.085 36 L CA 0.670 55.474 54.840 -0.060 0.000 0.755 36 L CB -0.060 41.960 42.059 -0.065 0.000 0.904 36 L HN 0.138 nan 8.230 nan 0.000 0.435 37 V N -0.179 119.703 119.914 -0.054 0.000 2.407 37 V HA -0.317 3.802 4.120 -0.001 0.000 0.248 37 V C 2.401 178.484 176.094 -0.020 0.000 1.055 37 V CA 2.150 64.428 62.300 -0.037 0.000 1.049 37 V CB -0.482 31.311 31.823 -0.050 0.000 0.662 37 V HN 0.538 nan 8.190 nan 0.000 0.455 38 E N -0.072 120.113 120.200 -0.025 0.000 2.072 38 E HA -0.210 4.139 4.350 -0.001 0.000 0.190 38 E C 2.193 178.800 176.600 0.012 0.000 0.982 38 E CA 1.174 57.570 56.400 -0.007 0.000 0.803 38 E CB 0.002 29.694 29.700 -0.013 0.000 0.755 38 E HN 0.692 nan 8.360 nan 0.000 0.453 39 E N -0.387 119.816 120.200 0.005 0.000 2.152 39 E HA -0.103 4.246 4.350 -0.001 0.000 0.192 39 E C 1.995 178.630 176.600 0.059 0.000 0.983 39 E CA 1.302 57.715 56.400 0.023 0.000 0.818 39 E CB 0.099 29.793 29.700 -0.010 0.000 0.758 39 E HN 0.221 nan 8.360 nan 0.000 0.467 40 T N 0.849 115.426 114.554 0.038 0.000 2.777 40 T HA -0.097 4.252 4.350 -0.001 0.000 0.266 40 T C 1.995 176.761 174.700 0.110 0.000 1.040 40 T CA 1.156 63.300 62.100 0.073 0.000 1.141 40 T CB -0.106 68.774 68.868 0.021 0.000 0.868 40 T HN 0.210 nan 8.240 nan 0.000 0.444 41 A N 1.156 124.014 122.820 0.065 0.000 1.969 41 A HA 0.308 4.627 4.320 -0.001 0.000 0.218 41 A C 2.529 180.153 177.584 0.067 0.000 1.169 41 A CA 1.514 53.584 52.037 0.055 0.000 0.635 41 A CB -0.782 18.237 19.000 0.031 0.000 0.810 41 A HN 0.487 nan 8.150 nan 0.000 0.445 42 A N -1.752 121.118 122.820 0.083 0.000 1.970 42 A HA 0.056 4.376 4.320 -0.001 0.000 0.216 42 A C 2.052 179.712 177.584 0.126 0.000 1.170 42 A CA 1.419 53.508 52.037 0.087 0.000 0.645 42 A CB -0.569 18.479 19.000 0.079 0.000 0.816 42 A HN 0.685 nan 8.150 nan 0.000 0.447 43 Y N 0.382 120.705 120.300 0.039 0.000 2.177 43 Y HA 0.054 4.603 4.550 -0.001 0.000 0.291 43 Y C 1.805 177.761 175.900 0.093 0.000 1.117 43 Y CA 1.417 59.554 58.100 0.062 0.000 1.114 43 Y CB -0.310 38.180 38.460 0.049 0.000 1.017 43 Y HN 0.139 nan 8.280 nan 0.000 0.505 44 L N 0.330 121.590 121.223 0.063 0.000 2.349 44 L HA -0.170 4.170 4.340 -0.001 0.000 0.220 44 L C 1.283 178.138 176.870 -0.025 0.000 1.130 44 L CA 1.769 56.609 54.840 0.001 0.000 0.791 44 L CB -0.366 41.741 42.059 0.080 0.000 0.918 44 L HN 0.305 nan 8.230 nan 0.000 0.444 45 D N -1.179 119.212 120.400 -0.015 0.000 2.449 45 D HA 0.075 4.715 4.640 -0.001 0.000 0.210 45 D C 1.263 177.559 176.300 -0.006 0.000 1.094 45 D CA 0.686 54.683 54.000 -0.005 0.000 0.846 45 D CB 0.638 41.448 40.800 0.016 0.000 1.003 45 D HN 0.129 nan 8.370 nan 0.000 0.504 46 G N -0.177 108.611 108.800 -0.019 0.000 2.694 46 G HA2 0.374 4.334 3.960 -0.001 0.000 0.212 46 G HA3 0.374 4.334 3.960 -0.001 0.000 0.212 46 G C 1.245 176.160 174.900 0.025 0.000 2.030 46 G CA 0.399 45.510 45.100 0.019 0.000 0.731 46 G HN 0.127 nan 8.290 nan 0.000 0.795 47 A N 0.282 123.087 122.820 -0.024 0.000 2.067 47 A HA 0.237 4.556 4.320 -0.001 0.000 0.219 47 A C 2.439 179.917 177.584 -0.176 0.000 1.158 47 A CA 1.982 54.011 52.037 -0.014 0.000 0.661 47 A CB -0.850 18.185 19.000 0.059 0.000 0.801 47 A HN 0.754 nan 8.150 nan 0.000 0.452 48 G N -0.420 108.002 108.800 -0.630 0.000 2.422 48 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.218 48 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.218 48 G C 1.730 176.425 174.900 -0.342 0.000 1.140 48 G CA 0.686 45.303 45.100 -0.804 0.000 0.775 48 G HN 0.546 nan 8.290 nan 0.000 0.545 49 R N -0.531 119.838 120.500 -0.218 0.000 2.081 49 R HA -0.067 4.272 4.340 -0.001 0.000 0.235 49 R C 2.284 178.416 176.300 -0.281 0.000 1.131 49 R CA 1.445 57.405 56.100 -0.232 0.000 0.960 49 R CB -0.412 29.759 30.300 -0.214 0.000 0.856 49 R HN 0.470 nan 8.270 nan 0.000 0.436 50 H N 0.085 119.056 119.070 -0.165 0.000 2.457 50 H HA -0.044 4.512 4.556 -0.001 0.000 0.294 50 H C 1.394 176.641 175.328 -0.135 0.000 1.064 50 H CA 1.272 57.248 56.048 -0.121 0.000 1.330 50 H CB -0.000 29.717 29.762 -0.075 0.000 1.395 50 H HN 0.168 nan 8.280 nan 0.000 0.541 51 D N -0.928 119.435 120.400 -0.061 0.000 2.224 51 D HA -0.095 4.545 4.640 -0.001 0.000 0.205 51 D C 2.172 178.307 176.300 -0.275 0.000 0.965 51 D CA 0.913 54.854 54.000 -0.099 0.000 0.852 51 D CB -0.136 40.656 40.800 -0.013 0.000 0.947 51 D HN 0.230 nan 8.370 nan 0.000 0.494 52 S N -0.206 115.199 115.700 -0.492 0.000 2.388 52 S HA -0.039 4.430 4.470 -0.001 0.000 0.223 52 S C 1.712 176.145 174.600 -0.278 0.000 1.034 52 S CA 0.699 58.543 58.200 -0.593 0.000 0.963 52 S CB 0.142 62.859 63.200 -0.804 0.000 0.827 52 S HN 0.039 nan 8.310 nan 0.000 0.481 53 K N 0.467 120.736 120.400 -0.218 0.000 2.155 53 K HA 0.076 4.395 4.320 -0.001 0.000 0.203 53 K C 0.335 176.878 176.600 -0.094 0.000 1.052 53 K CA 0.877 57.077 56.287 -0.145 0.000 0.948 53 K CB 0.055 32.458 32.500 -0.161 0.000 0.728 53 K HN 0.215 nan 8.250 nan 0.000 0.448 54 V N 2.911 122.777 119.914 -0.079 0.000 2.112 54 V HA 0.212 4.331 4.120 -0.001 0.000 0.271 54 V C -0.681 175.388 176.094 -0.041 0.000 1.465 54 V CA -0.283 61.992 62.300 -0.041 0.000 1.419 54 V CB -0.383 31.432 31.823 -0.013 0.000 1.409 54 V HN 0.111 nan 8.190 nan 0.000 0.495 55 L N 2.230 123.425 121.223 -0.047 0.000 2.582 55 L HA 0.627 4.967 4.340 -0.001 0.000 0.257 55 L C 0.251 177.107 176.870 -0.022 0.000 0.974 55 L CA -0.123 54.696 54.840 -0.034 0.000 0.851 55 L CB 2.536 44.561 42.059 -0.057 0.000 1.424 55 L HN 0.377 nan 8.230 nan 0.000 0.412 56 S N 1.636 117.332 115.700 -0.006 0.000 2.572 56 S HA 0.440 4.910 4.470 -0.001 0.000 0.279 56 S C 1.368 175.970 174.600 0.002 0.000 1.341 56 S CA 0.330 58.529 58.200 -0.001 0.000 1.043 56 S CB 1.069 64.273 63.200 0.006 0.000 0.887 56 S HN 1.066 nan 8.310 nan 0.000 0.516 57 R N 2.163 122.664 120.500 0.002 0.000 2.117 57 R HA -0.161 4.178 4.340 -0.001 0.000 0.243 57 R C 1.996 178.305 176.300 0.015 0.000 1.143 57 R CA 2.202 58.305 56.100 0.005 0.000 0.968 57 R CB -2.077 28.225 30.300 0.003 0.000 0.863 57 R HN 0.919 nan 8.270 nan 0.000 0.444 58 N N -0.569 118.141 118.700 0.017 0.000 2.250 58 N HA -0.021 4.718 4.740 -0.001 0.000 0.181 58 N C 2.025 177.555 175.510 0.034 0.000 1.017 58 N CA 0.985 54.048 53.050 0.022 0.000 0.866 58 N CB -0.086 38.411 38.487 0.018 0.000 0.985 58 N HN 0.493 nan 8.380 nan 0.000 0.429 59 A N 0.676 123.518 122.820 0.036 0.000 2.016 59 A HA 0.173 4.493 4.320 -0.001 0.000 0.217 59 A C 2.205 179.840 177.584 0.085 0.000 1.162 59 A CA 1.161 53.231 52.037 0.055 0.000 0.662 59 A CB -0.454 18.574 19.000 0.047 0.000 0.812 59 A HN 0.424 nan 8.150 nan 0.000 0.450 60 A N -0.534 122.321 122.820 0.058 0.000 1.969 60 A HA 0.049 4.368 4.320 -0.001 0.000 0.218 60 A C 2.000 179.659 177.584 0.124 0.000 1.169 60 A CA 1.540 53.618 52.037 0.068 0.000 0.635 60 A CB -0.412 18.590 19.000 0.004 0.000 0.810 60 A HN 0.587 nan 8.150 nan 0.000 0.445 61 L N -0.124 121.148 121.223 0.081 0.000 2.217 61 L HA 0.117 4.456 4.340 -0.001 0.000 0.211 61 L C 2.204 179.118 176.870 0.073 0.000 1.107 61 L CA 1.937 56.818 54.840 0.068 0.000 0.783 61 L CB -0.947 41.136 42.059 0.040 0.000 0.919 61 L HN 0.261 nan 8.230 nan 0.000 0.442 62 G N -1.862 106.987 108.800 0.082 0.000 2.430 62 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.216 62 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.216 62 G C 1.541 176.497 174.900 0.093 0.000 1.146 62 G CA 0.716 45.857 45.100 0.069 0.000 0.793 62 G HN 0.517 nan 8.290 nan 0.000 0.537 63 Y N 1.879 122.190 120.300 0.019 0.000 2.200 63 Y HA 0.098 4.647 4.550 -0.001 0.000 0.290 63 Y C 2.822 178.737 175.900 0.024 0.000 1.137 63 Y CA 1.443 59.561 58.100 0.030 0.000 1.163 63 Y CB -0.176 38.306 38.460 0.035 0.000 0.988 63 Y HN 0.220 nan 8.280 nan 0.000 0.518 64 A N -1.161 121.738 122.820 0.132 0.000 1.898 64 A HA -0.171 4.148 4.320 -0.001 0.000 0.216 64 A C 2.309 179.865 177.584 -0.046 0.000 1.181 64 A CA 2.064 54.122 52.037 0.034 0.000 0.620 64 A CB -1.438 17.621 19.000 0.098 0.000 0.819 64 A HN 0.488 nan 8.150 nan 0.000 0.442 65 T N -1.213 113.328 114.554 -0.022 0.000 2.951 65 T HA -0.058 4.292 4.350 -0.001 0.000 0.268 65 T C 1.676 176.339 174.700 -0.063 0.000 1.073 65 T CA 1.516 63.596 62.100 -0.033 0.000 1.134 65 T CB -0.213 68.648 68.868 -0.013 0.000 0.884 65 T HN 0.437 nan 8.240 nan 0.000 0.479 66 E N 0.788 120.935 120.200 -0.089 0.000 2.276 66 E HA 0.041 4.390 4.350 -0.001 0.000 0.193 66 E C 2.547 179.058 176.600 -0.149 0.000 0.983 66 E CA 0.869 57.206 56.400 -0.105 0.000 0.861 66 E CB -0.123 29.525 29.700 -0.087 0.000 0.817 66 E HN 0.678 nan 8.360 nan 0.000 0.485 67 S N 0.509 116.072 115.700 -0.229 0.000 2.402 67 S HA -0.070 4.400 4.470 -0.001 0.000 0.229 67 S C 2.089 176.609 174.600 -0.133 0.000 1.021 67 S CA 0.740 58.797 58.200 -0.238 0.000 0.974 67 S CB -0.241 62.718 63.200 -0.402 0.000 0.800 67 S HN 0.121 nan 8.310 nan 0.000 0.484 68 M N 0.790 120.327 119.600 -0.106 0.000 2.254 68 M HA 0.086 4.565 4.480 -0.001 0.000 0.265 68 M C 2.695 178.957 176.300 -0.063 0.000 1.066 68 M CA 0.938 56.198 55.300 -0.066 0.000 1.123 68 M CB -0.253 32.319 32.600 -0.047 0.000 1.388 68 M HN 0.316 nan 8.290 nan 0.000 0.425 69 R N 0.725 121.179 120.500 -0.076 0.000 2.115 69 R HA -0.149 4.190 4.340 -0.001 0.000 0.230 69 R C 2.091 178.337 176.300 -0.090 0.000 1.111 69 R CA 1.178 57.229 56.100 -0.082 0.000 0.976 69 R CB -0.208 30.040 30.300 -0.088 0.000 0.870 69 R HN 0.290 nan 8.270 nan 0.000 0.445 70 L N 0.224 121.393 121.223 -0.091 0.000 2.044 70 L HA -0.085 4.254 4.340 -0.001 0.000 0.205 70 L C 2.286 179.120 176.870 -0.059 0.000 1.075 70 L CA 2.210 56.999 54.840 -0.084 0.000 0.747 70 L CB -0.886 41.117 42.059 -0.092 0.000 0.903 70 L HN 0.040 nan 8.230 nan 0.000 0.435 71 T N -1.892 112.632 114.554 -0.050 0.000 2.951 71 T HA -0.118 4.231 4.350 -0.001 0.000 0.268 71 T C 1.734 176.425 174.700 -0.016 0.000 1.073 71 T CA 1.611 63.694 62.100 -0.028 0.000 1.134 71 T CB -0.394 68.460 68.868 -0.023 0.000 0.884 71 T HN 0.718 nan 8.240 nan 0.000 0.479 72 T N -0.842 113.699 114.554 -0.022 0.000 2.985 72 T HA 0.079 4.428 4.350 -0.001 0.000 0.266 72 T C 2.010 176.710 174.700 0.000 0.000 1.076 72 T CA 0.686 62.781 62.100 -0.008 0.000 1.135 72 T CB -0.251 68.607 68.868 -0.016 0.000 0.890 72 T HN 0.344 nan 8.240 nan 0.000 0.480 73 R N 0.652 121.136 120.500 -0.026 0.000 2.090 73 R HA 0.221 4.560 4.340 -0.001 0.000 0.228 73 R C 2.260 178.590 176.300 0.049 0.000 1.110 73 R CA 0.751 56.841 56.100 -0.018 0.000 0.973 73 R CB -0.421 29.811 30.300 -0.113 0.000 0.869 73 R HN 0.394 nan 8.270 nan 0.000 0.440 74 L N 0.514 121.749 121.223 0.020 0.000 2.179 74 L HA -0.071 4.268 4.340 -0.001 0.000 0.208 74 L C 2.387 179.279 176.870 0.038 0.000 1.096 74 L CA 0.718 55.572 54.840 0.024 0.000 0.779 74 L CB -0.270 41.786 42.059 -0.004 0.000 0.922 74 L HN 0.343 nan 8.230 nan 0.000 0.443 75 M N -1.387 118.236 119.600 0.038 0.000 2.319 75 M HA -0.118 4.361 4.480 -0.001 0.000 0.265 75 M C 1.923 178.271 176.300 0.081 0.000 1.068 75 M CA 1.550 56.879 55.300 0.049 0.000 1.118 75 M CB -0.652 31.971 32.600 0.038 0.000 1.395 75 M HN -0.050 nan 8.290 nan 0.000 0.435 76 Q N 0.522 120.382 119.800 0.099 0.000 2.079 76 Q HA -0.026 4.313 4.340 -0.001 0.000 0.200 76 Q C 1.972 178.071 176.000 0.165 0.000 0.974 76 Q CA 2.009 57.896 55.803 0.141 0.000 0.840 76 Q CB -0.103 28.741 28.738 0.178 0.000 0.898 76 Q HN 0.528 nan 8.270 nan 0.000 0.430 77 V N -0.051 119.946 119.914 0.139 0.000 2.446 77 V HA -0.111 4.009 4.120 -0.001 0.000 0.244 77 V C 2.133 178.328 176.094 0.169 0.000 1.039 77 V CA 1.395 63.771 62.300 0.126 0.000 1.045 77 V CB -0.985 30.874 31.823 0.060 0.000 0.681 77 V HN 0.443 nan 8.190 nan 0.000 0.459 78 A N 1.208 124.086 122.820 0.096 0.000 1.908 78 A HA -0.253 4.067 4.320 -0.001 0.000 0.218 78 A C 2.558 180.217 177.584 0.125 0.000 1.181 78 A CA 2.616 54.692 52.037 0.065 0.000 0.627 78 A CB -0.848 18.163 19.000 0.019 0.000 0.818 78 A HN 0.687 nan 8.150 nan 0.000 0.445 79 S N -2.153 113.629 115.700 0.137 0.000 2.383 79 S HA -0.225 4.244 4.470 -0.001 0.000 0.227 79 S C 1.774 176.477 174.600 0.172 0.000 1.026 79 S CA 1.319 59.599 58.200 0.132 0.000 0.981 79 S CB -0.815 62.455 63.200 0.115 0.000 0.818 79 S HN 0.753 nan 8.310 nan 0.000 0.472 80 W N 2.199 123.527 121.300 0.046 0.000 2.354 80 W HA 0.076 4.735 4.660 -0.001 0.000 0.315 80 W C 1.983 178.572 176.519 0.116 0.000 1.206 80 W CA 1.202 58.577 57.345 0.049 0.000 1.290 80 W CB -0.455 29.013 29.460 0.014 0.000 1.152 80 W HN 0.212 nan 8.180 nan 0.000 0.489 81 L N 0.271 121.779 121.223 0.475 0.000 2.021 81 L HA -0.304 4.035 4.340 -0.001 0.000 0.215 81 L C 2.421 179.481 176.870 0.317 0.000 1.074 81 L CA 1.584 56.681 54.840 0.428 0.000 0.760 81 L CB -1.066 41.212 42.059 0.364 0.000 0.889 81 L HN 0.088 nan 8.230 nan 0.000 0.433 82 L N -1.435 119.940 121.223 0.254 0.000 2.465 82 L HA -0.122 4.217 4.340 -0.001 0.000 0.224 82 L C 2.058 178.945 176.870 0.029 0.000 1.145 82 L CA 0.255 55.211 54.840 0.193 0.000 0.834 82 L CB -0.059 42.096 42.059 0.160 0.000 0.944 82 L HN 0.082 nan 8.230 nan 0.000 0.451 83 V N -1.469 118.398 119.914 -0.078 0.000 3.085 83 V HA -0.074 4.046 4.120 -0.001 0.000 0.245 83 V C 2.151 178.113 176.094 -0.220 0.000 1.114 83 V CA 0.361 62.581 62.300 -0.133 0.000 1.108 83 V CB 0.130 31.859 31.823 -0.157 0.000 0.798 83 V HN 0.361 nan 8.190 nan 0.000 0.471 84 Q N 0.658 120.231 119.800 -0.378 0.000 2.165 84 Q HA -0.353 3.987 4.340 -0.001 0.000 0.215 84 Q C 2.167 178.052 176.000 -0.192 0.000 1.010 84 Q CA 2.445 58.053 55.803 -0.326 0.000 0.896 84 Q CB -0.631 27.837 28.738 -0.450 0.000 0.956 84 Q HN 0.571 nan 8.270 nan 0.000 0.413 85 R N 0.192 120.652 120.500 -0.067 0.000 2.075 85 R HA -0.020 4.319 4.340 -0.001 0.000 0.232 85 R C 2.299 178.534 176.300 -0.110 0.000 1.126 85 R CA 1.219 57.268 56.100 -0.085 0.000 0.963 85 R CB -0.246 30.024 30.300 -0.051 0.000 0.858 85 R HN 0.295 nan 8.270 nan 0.000 0.435 86 A N 0.061 122.834 122.820 -0.078 0.000 1.898 86 A HA -0.081 4.238 4.320 -0.001 0.000 0.216 86 A C 2.223 179.755 177.584 -0.087 0.000 1.181 86 A CA 1.394 53.389 52.037 -0.069 0.000 0.620 86 A CB -0.522 18.450 19.000 -0.047 0.000 0.819 86 A HN 0.216 nan 8.150 nan 0.000 0.442 87 V N 0.052 119.901 119.914 -0.108 0.000 2.332 87 V HA -0.277 3.843 4.120 -0.001 0.000 0.248 87 V C 2.663 178.681 176.094 -0.126 0.000 1.055 87 V CA 2.398 64.633 62.300 -0.108 0.000 1.038 87 V CB -0.768 30.987 31.823 -0.114 0.000 0.651 87 V HN 0.683 nan 8.190 nan 0.000 0.450 88 R N 0.038 120.436 120.500 -0.170 0.000 2.092 88 R HA -0.127 4.212 4.340 -0.001 0.000 0.231 88 R C 1.984 178.201 176.300 -0.138 0.000 1.119 88 R CA 1.526 57.511 56.100 -0.191 0.000 0.970 88 R CB -0.088 30.042 30.300 -0.284 0.000 0.864 88 R HN 0.578 nan 8.270 nan 0.000 0.440 89 E N -0.944 119.186 120.200 -0.117 0.000 2.489 89 E HA 0.069 4.418 4.350 -0.001 0.000 0.193 89 E C 0.370 176.930 176.600 -0.067 0.000 1.057 89 E CA 0.398 56.746 56.400 -0.086 0.000 0.866 89 E CB 0.612 30.266 29.700 -0.076 0.000 0.916 89 E HN 0.630 nan 8.360 nan 0.000 0.500 90 G N 2.015 110.773 108.800 -0.070 0.000 2.176 90 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.252 90 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.252 90 G C 0.568 175.442 174.900 -0.044 0.000 1.024 90 G CA 0.583 45.650 45.100 -0.054 0.000 0.755 90 G HN 0.373 nan 8.290 nan 0.000 0.507 91 E N -1.002 119.171 120.200 -0.045 0.000 2.140 91 E HA 0.196 4.545 4.350 -0.001 0.000 0.191 91 E C 1.295 177.875 176.600 -0.033 0.000 0.973 91 E CA 0.517 56.896 56.400 -0.035 0.000 0.829 91 E CB 0.185 29.866 29.700 -0.032 0.000 0.781 91 E HN 0.567 nan 8.360 nan 0.000 0.466 92 M N 1.682 121.257 119.600 -0.042 0.000 2.465 92 M HA 0.355 4.834 4.480 -0.001 0.000 0.316 92 M C -2.565 173.710 176.300 -0.041 0.000 1.121 92 M CA -2.280 52.996 55.300 -0.040 0.000 0.934 92 M CB 2.084 34.656 32.600 -0.047 0.000 1.692 92 M HN -0.236 nan 8.290 nan 0.000 0.444 93 P HA 0.150 nan 4.420 nan 0.000 0.271 93 P C -2.308 174.978 177.300 -0.022 0.000 1.218 93 P CA -0.908 62.177 63.100 -0.026 0.000 0.780 93 P CB 0.011 31.701 31.700 -0.017 0.000 0.901 94 P HA -0.141 nan 4.420 nan 0.000 0.218 94 P C 0.850 178.174 177.300 0.040 0.000 1.149 94 P CA 1.459 64.565 63.100 0.011 0.000 0.817 94 P CB 0.037 31.737 31.700 -0.000 0.000 0.785 95 E N -0.066 120.147 120.200 0.021 0.000 2.510 95 E HA -0.058 4.292 4.350 -0.001 0.000 0.202 95 E C 1.935 178.543 176.600 0.013 0.000 1.072 95 E CA 0.922 57.338 56.400 0.027 0.000 0.883 95 E CB -0.749 28.960 29.700 0.015 0.000 0.818 95 E HN 0.294 nan 8.360 nan 0.000 0.548 96 A N 1.380 124.197 122.820 -0.005 0.000 1.831 96 A HA 0.151 4.470 4.320 -0.001 0.000 0.213 96 A C 2.204 179.748 177.584 -0.067 0.000 1.223 96 A CA 0.859 52.878 52.037 -0.030 0.000 0.604 96 A CB -1.018 17.957 19.000 -0.042 0.000 0.878 96 A HN 0.285 nan 8.150 nan 0.000 0.450 97 A N -1.206 121.535 122.820 -0.131 0.000 2.369 97 A HA -0.077 4.243 4.320 -0.001 0.000 0.206 97 A C 0.625 177.972 177.584 -0.395 0.000 1.330 97 A CA 1.076 52.898 52.037 -0.358 0.000 0.768 97 A CB -1.971 16.693 19.000 -0.560 0.000 0.755 97 A HN 0.538 nan 8.150 nan 0.000 0.543 98 C N -1.591 117.645 119.300 -0.108 0.000 2.303 98 C HA 0.670 5.129 4.460 -0.001 0.000 0.326 98 C C 1.499 176.566 174.990 0.130 0.000 1.285 98 C CA -0.318 58.718 59.018 0.030 0.000 1.675 98 C CB 0.126 27.907 27.740 0.067 0.000 2.289 98 C HN 1.600 nan 8.230 nan 0.000 0.512 99 A N 1.746 124.740 122.820 0.290 0.000 2.816 99 A HA -0.285 4.034 4.320 -0.001 0.000 0.270 99 A C 1.254 178.942 177.584 0.173 0.000 1.413 99 A CA 1.869 53.951 52.037 0.074 0.000 0.866 99 A CB -1.775 17.224 19.000 -0.002 0.000 1.032 99 A HN 1.001 nan 8.150 nan 0.000 0.642 100 E N -0.694 119.691 120.200 0.308 0.000 2.065 100 E HA 0.481 4.831 4.350 -0.001 0.000 0.191 100 E C 0.690 177.408 176.600 0.196 0.000 0.960 100 E CA 1.079 57.571 56.400 0.153 0.000 0.824 100 E CB 0.146 29.852 29.700 0.010 0.000 0.793 100 E HN 1.507 nan 8.360 nan 0.000 0.459 101 A N -0.361 122.576 122.820 0.194 0.000 2.569 101 A HA 0.533 4.853 4.320 -0.001 0.000 0.282 101 A C -1.451 176.244 177.584 0.184 0.000 1.165 101 A CA -0.703 51.472 52.037 0.231 0.000 0.747 101 A CB 0.417 19.532 19.000 0.192 0.000 1.215 101 A HN 0.346 nan 8.150 nan 0.000 0.431 102 Y N 1.797 122.154 120.300 0.096 0.000 3.224 102 Y HA 0.803 5.354 4.550 0.001 0.000 0.184 102 Y C 1.362 177.236 175.900 -0.043 0.000 0.891 102 Y CA 1.047 59.164 58.100 0.029 0.000 1.736 102 Y CB -0.103 38.368 38.460 0.018 0.000 1.411 102 Y HN 1.206 nan 8.280 nan 0.000 0.402 116 E N 1.713 121.925 120.200 0.021 0.000 2.158 116 E HA 0.019 4.368 4.350 -0.001 0.000 0.191 116 E C 0.731 177.351 176.600 0.034 0.000 0.982 116 E CA 0.979 57.393 56.400 0.022 0.000 0.823 116 E CB -0.150 29.560 29.700 0.017 0.000 0.766 116 E HN 0.740 nan 8.360 nan 0.000 0.468 117 E N 0.751 120.973 120.200 0.038 0.000 2.603 117 E HA 0.116 4.465 4.350 -0.001 0.000 0.242 117 E C -0.682 175.959 176.600 0.069 0.000 1.083 117 E CA 0.614 57.043 56.400 0.050 0.000 0.950 117 E CB -0.006 29.720 29.700 0.043 0.000 0.952 117 E HN 0.221 nan 8.360 nan 0.000 0.498 118 L N 4.590 125.862 121.223 0.081 0.000 2.388 118 L HA 0.482 4.821 4.340 -0.001 0.000 0.264 118 L C -2.126 174.828 176.870 0.140 0.000 0.998 118 L CA -2.631 52.278 54.840 0.115 0.000 0.817 118 L CB 1.895 44.010 42.059 0.092 0.000 1.338 118 L HN 0.349 nan 8.230 nan 0.000 0.414 119 P HA -0.043 nan 4.420 nan 0.000 0.267 119 P C 0.300 177.733 177.300 0.221 0.000 1.201 119 P CA -0.045 63.191 63.100 0.227 0.000 0.775 119 P CB 0.442 32.325 31.700 0.305 0.000 0.854 120 F N 2.116 122.114 119.950 0.081 0.000 2.134 120 F HA -0.089 4.438 4.527 -0.001 0.000 0.299 120 F C 2.114 177.897 175.800 -0.029 0.000 1.097 120 F CA 2.389 60.406 58.000 0.028 0.000 1.264 120 F CB -0.766 38.250 39.000 0.027 0.000 1.001 120 F HN 0.381 nan 8.300 nan 0.000 0.479 121 G N 0.325 109.112 108.800 -0.023 0.000 2.403 121 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.216 121 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.216 121 G C 1.786 176.226 174.900 -0.767 0.000 1.154 121 G CA 0.692 45.520 45.100 -0.453 0.000 0.784 121 G HN 0.447 nan 8.290 nan 0.000 0.538 122 L N -0.019 120.986 121.223 -0.363 0.000 2.072 122 L HA 0.026 4.365 4.340 -0.001 0.000 0.205 122 L C 2.897 179.642 176.870 -0.208 0.000 1.079 122 L CA 0.779 55.495 54.840 -0.207 0.000 0.752 122 L CB -0.154 41.980 42.059 0.123 0.000 0.906 122 L HN 0.153 nan 8.230 nan 0.000 0.436 123 M N -0.266 119.228 119.600 -0.178 0.000 2.149 123 M HA -0.203 4.277 4.480 -0.001 0.000 0.261 123 M C 1.871 178.024 176.300 -0.245 0.000 1.064 123 M CA 1.407 56.603 55.300 -0.173 0.000 1.102 123 M CB -1.353 31.169 32.600 -0.130 0.000 1.369 123 M HN 0.345 nan 8.290 nan 0.000 0.408 124 N N 0.605 119.078 118.700 -0.379 0.000 2.142 124 N HA -0.037 4.702 4.740 -0.001 0.000 0.186 124 N C 1.920 177.274 175.510 -0.260 0.000 1.023 124 N CA 1.104 53.934 53.050 -0.366 0.000 0.852 124 N CB -0.444 37.742 38.487 -0.502 0.000 0.998 124 N HN 0.365 nan 8.380 nan 0.000 0.424 125 L N 0.564 121.620 121.223 -0.278 0.000 2.093 125 L HA -0.027 4.312 4.340 -0.001 0.000 0.208 125 L C 2.222 179.001 176.870 -0.151 0.000 1.085 125 L CA 0.564 55.280 54.840 -0.207 0.000 0.755 125 L CB -0.346 41.576 42.059 -0.229 0.000 0.904 125 L HN 0.083 nan 8.230 nan 0.000 0.435 126 L N -0.777 120.355 121.223 -0.152 0.000 2.046 126 L HA -0.232 4.107 4.340 -0.001 0.000 0.208 126 L C 2.624 179.432 176.870 -0.103 0.000 1.077 126 L CA 1.393 56.163 54.840 -0.118 0.000 0.747 126 L CB -0.361 41.631 42.059 -0.110 0.000 0.896 126 L HN 0.312 nan 8.230 nan 0.000 0.432 127 Q N -0.807 118.927 119.800 -0.110 0.000 2.230 127 Q HA -0.111 4.228 4.340 -0.001 0.000 0.202 127 Q C 2.310 178.264 176.000 -0.077 0.000 0.963 127 Q CA 0.841 56.591 55.803 -0.088 0.000 0.866 127 Q CB 0.067 28.749 28.738 -0.093 0.000 0.931 127 Q HN 0.391 nan 8.270 nan 0.000 0.452 128 R N 0.135 120.581 120.500 -0.091 0.000 2.115 128 R HA -0.066 4.273 4.340 -0.001 0.000 0.226 128 R C 2.555 178.823 176.300 -0.054 0.000 1.100 128 R CA 1.484 57.539 56.100 -0.074 0.000 0.980 128 R CB -0.086 30.161 30.300 -0.088 0.000 0.875 128 R HN 0.259 nan 8.270 nan 0.000 0.445 129 S N 0.551 116.215 115.700 -0.059 0.000 2.406 129 S HA -0.091 4.379 4.470 -0.001 0.000 0.228 129 S C 1.670 176.267 174.600 -0.005 0.000 1.020 129 S CA 0.761 58.941 58.200 -0.034 0.000 0.965 129 S CB -0.006 63.162 63.200 -0.053 0.000 0.798 129 S HN 0.302 nan 8.310 nan 0.000 0.488 130 E N 1.050 121.232 120.200 -0.030 0.000 2.150 130 E HA 0.005 4.354 4.350 -0.001 0.000 0.193 130 E C 2.437 179.056 176.600 0.031 0.000 0.985 130 E CA 0.717 57.110 56.400 -0.012 0.000 0.814 130 E CB -0.063 29.612 29.700 -0.041 0.000 0.752 130 E HN 0.502 nan 8.360 nan 0.000 0.466 131 R N 0.217 120.719 120.500 0.003 0.000 2.119 131 R HA 0.033 4.373 4.340 -0.001 0.000 0.222 131 R C 2.405 178.707 176.300 0.004 0.000 1.088 131 R CA 0.437 56.536 56.100 -0.002 0.000 0.984 131 R CB -0.091 30.196 30.300 -0.022 0.000 0.884 131 R HN 0.208 nan 8.270 nan 0.000 0.447 132 L N -0.160 121.068 121.223 0.008 0.000 2.109 132 L HA -0.168 4.172 4.340 -0.001 0.000 0.207 132 L C 2.087 178.956 176.870 -0.003 0.000 1.086 132 L CA 1.246 56.081 54.840 -0.007 0.000 0.760 132 L CB -0.203 41.849 42.059 -0.012 0.000 0.910 132 L HN 0.177 nan 8.230 nan 0.000 0.437 133 Y N 1.028 121.278 120.300 -0.083 0.000 2.200 133 Y HA -0.259 4.290 4.550 -0.001 0.000 0.290 133 Y C 2.432 178.276 175.900 -0.094 0.000 1.137 133 Y CA 1.918 59.962 58.100 -0.094 0.000 1.163 133 Y CB 0.052 38.468 38.460 -0.073 0.000 0.988 133 Y HN 0.232 nan 8.280 nan 0.000 0.518 134 E N -0.717 119.518 120.200 0.059 0.000 2.274 134 E HA -0.168 4.181 4.350 -0.001 0.000 0.194 134 E C 2.146 178.719 176.600 -0.046 0.000 0.996 134 E CA 0.529 56.929 56.400 0.001 0.000 0.840 134 E CB -0.016 29.705 29.700 0.035 0.000 0.772 134 E HN 0.273 nan 8.360 nan 0.000 0.491 135 R N 0.338 120.805 120.500 -0.054 0.000 2.073 135 R HA -0.071 4.269 4.340 -0.001 0.000 0.229 135 R C 2.104 178.351 176.300 -0.089 0.000 1.120 135 R CA 0.814 56.895 56.100 -0.031 0.000 0.967 135 R CB -0.132 30.149 30.300 -0.033 0.000 0.862 135 R HN -0.010 nan 8.270 nan 0.000 0.436 136 V N 0.166 119.927 119.914 -0.254 0.000 2.488 136 V HA -0.094 4.025 4.120 -0.001 0.000 0.246 136 V C 2.335 178.061 176.094 -0.614 0.000 1.046 136 V CA 1.727 63.716 62.300 -0.518 0.000 1.053 136 V CB -0.446 30.984 31.823 -0.654 0.000 0.679 136 V HN 0.313 nan 8.190 nan 0.000 0.458 137 R N -0.030 120.165 120.500 -0.508 0.000 2.096 137 R HA -0.239 4.100 4.340 -0.001 0.000 0.235 137 R C 2.397 178.585 176.300 -0.186 0.000 1.127 137 R CA 2.154 58.013 56.100 -0.402 0.000 0.968 137 R CB -0.405 29.677 30.300 -0.364 0.000 0.861 137 R HN 0.765 nan 8.270 nan 0.000 0.440 138 H N -0.122 118.838 119.070 -0.185 0.000 2.389 138 H HA -0.042 4.513 4.556 -0.001 0.000 0.299 138 H C 1.864 177.145 175.328 -0.079 0.000 1.081 138 H CA 1.700 57.690 56.048 -0.097 0.000 1.345 138 H CB -0.110 29.610 29.762 -0.069 0.000 1.393 138 H HN 0.224 nan 8.280 nan 0.000 0.520 139 L N -0.170 120.866 121.223 -0.311 0.000 2.072 139 L HA -0.104 4.235 4.340 -0.001 0.000 0.205 139 L C 2.008 178.803 176.870 -0.126 0.000 1.079 139 L CA 1.809 56.493 54.840 -0.260 0.000 0.752 139 L CB -0.295 41.709 42.059 -0.090 0.000 0.906 139 L HN 0.383 nan 8.230 nan 0.000 0.436 140 D N -0.241 120.042 120.400 -0.196 0.000 2.144 140 D HA -0.199 4.441 4.640 -0.001 0.000 0.199 140 D C 2.279 178.637 176.300 0.096 0.000 0.984 140 D CA 1.312 55.337 54.000 0.041 0.000 0.834 140 D CB 0.167 40.813 40.800 -0.256 0.000 0.955 140 D HN 0.118 nan 8.370 nan 0.000 0.465 141 R N -0.815 119.673 120.500 -0.019 0.000 2.090 141 R HA 0.021 4.360 4.340 -0.001 0.000 0.228 141 R C 2.466 178.762 176.300 -0.007 0.000 1.110 141 R CA 0.707 56.825 56.100 0.031 0.000 0.973 141 R CB 0.057 30.369 30.300 0.019 0.000 0.869 141 R HN 0.002 nan 8.270 nan 0.000 0.440 142 R N -0.043 120.389 120.500 -0.113 0.000 2.189 142 R HA 0.114 4.453 4.340 -0.001 0.000 0.218 142 R C 2.014 178.239 176.300 -0.126 0.000 1.074 142 R CA 0.967 56.990 56.100 -0.128 0.000 0.991 142 R CB -0.404 29.759 30.300 -0.229 0.000 0.883 142 R HN 0.340 nan 8.270 nan 0.000 0.457 143 M N -1.811 117.697 119.600 -0.155 0.000 2.501 143 M HA 0.234 4.714 4.480 -0.001 0.000 0.261 143 M C 0.686 176.650 176.300 -0.560 0.000 1.129 143 M CA 1.385 56.453 55.300 -0.387 0.000 1.126 143 M CB 0.561 32.859 32.600 -0.505 0.000 1.359 143 M HN 0.276 nan 8.290 nan 0.000 0.471 144 Y N -3.225 117.085 120.300 0.017 0.000 2.515 144 Y HA 0.215 4.765 4.550 -0.001 0.000 0.267 144 Y C 1.352 177.302 175.900 0.082 0.000 1.058 144 Y CA -0.206 57.918 58.100 0.039 0.000 1.231 144 Y CB 1.045 39.510 38.460 0.009 0.000 1.350 144 Y HN -0.112 nan 8.280 nan 0.000 0.554 145 V N -0.256 119.778 119.914 0.200 0.000 3.451 145 V HA 0.345 4.464 4.120 -0.001 0.000 0.288 145 V C 0.375 176.521 176.094 0.085 0.000 1.502 145 V CA 0.826 63.220 62.300 0.158 0.000 1.026 145 V CB 0.374 32.309 31.823 0.185 0.000 0.840 145 V HN 0.214 nan 8.190 nan 0.000 0.437 146 E N -1.163 119.068 120.200 0.051 0.000 2.280 146 E HA 0.701 5.050 4.350 -0.001 0.000 0.264 146 E C 0.649 177.259 176.600 0.017 0.000 1.064 146 E CA 0.344 56.759 56.400 0.026 0.000 0.900 146 E CB 1.622 31.325 29.700 0.005 0.000 1.123 146 E HN 0.375 nan 8.360 nan 0.000 0.418 147 S N -0.756 114.953 115.700 0.014 0.000 6.329 147 S HA -0.076 4.393 4.470 -0.001 0.000 0.095 147 S C -1.664 172.944 174.600 0.013 0.000 1.293 147 S CA 0.609 58.815 58.200 0.010 0.000 1.131 147 S CB -1.059 62.149 63.200 0.013 0.000 1.088 147 S HN 0.689 nan 8.310 nan 0.000 0.497 148 P HA 0.450 nan 4.420 nan 0.000 0.262 148 P C -0.457 176.854 177.300 0.019 0.000 1.651 148 P CA 0.422 63.532 63.100 0.018 0.000 1.119 148 P CB -0.448 31.264 31.700 0.020 0.000 1.552 149 N N 0.118 118.830 118.700 0.020 0.000 2.269 149 N HA 0.495 5.234 4.740 -0.001 0.000 0.304 149 N C -0.621 174.901 175.510 0.020 0.000 1.072 149 N CA -0.521 52.542 53.050 0.022 0.000 0.802 149 N CB 2.159 40.663 38.487 0.028 0.000 1.348 149 N HN -0.035 nan 8.380 nan 0.000 0.484 150 E N 0.000 120.211 120.200 0.019 0.000 2.725 150 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 150 E CA 0.000 56.411 56.400 0.019 0.000 0.976 150 E CB 0.000 29.712 29.700 0.021 0.000 0.812 150 E HN 0.000 nan 8.360 nan 0.000 0.440