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 1b1i_1_A DATA FIRST_RESID 2 DATA SEQUENCE DNSRYTHFLT QHYDAKPQGR DDRYcESIMR RRGLTSPcKD INTFIHGNKR DATA SEQUENCE SIKAIcENKN GNPHRENLRI SKSSFQVTTc KLHGGSPWPP cQYRATAGFR DATA SEQUENCE NVVVAcENGL PVHLDQSIFR RP 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.404 176.300 0.173 0.000 2.045 2 D CA 0.000 54.080 54.000 0.133 0.000 0.868 2 D CB 0.000 40.856 40.800 0.094 0.000 0.688 3 N N 0.472 119.244 118.700 0.119 0.000 2.524 3 N HA -0.184 4.535 4.740 -0.034 0.000 0.299 3 N C 0.421 176.024 175.510 0.156 0.000 1.414 3 N CA 0.860 53.983 53.050 0.123 0.000 0.670 3 N CB -0.980 37.579 38.487 0.120 0.000 1.018 3 N HN 0.019 nan 8.380 nan 0.000 0.488 4 S N 1.418 117.183 115.700 0.107 0.000 2.402 4 S HA -0.214 4.236 4.470 -0.034 0.000 0.233 4 S C 1.627 176.311 174.600 0.140 0.000 1.030 4 S CA 1.328 59.587 58.200 0.099 0.000 1.003 4 S CB -0.097 63.133 63.200 0.050 0.000 0.813 4 S HN 0.602 nan 8.310 nan 0.000 0.477 5 R N -0.731 119.863 120.500 0.157 0.000 2.153 5 R HA 0.011 4.331 4.340 -0.034 0.000 0.218 5 R C 2.152 178.637 176.300 0.308 0.000 1.072 5 R CA 0.819 57.044 56.100 0.209 0.000 0.990 5 R CB -0.219 30.174 30.300 0.155 0.000 0.889 5 R HN 0.507 nan 8.270 nan 0.000 0.452 6 Y N 1.249 121.635 120.300 0.144 0.000 2.153 6 Y HA -0.173 4.356 4.550 -0.035 0.000 0.289 6 Y C 2.431 178.470 175.900 0.231 0.000 1.127 6 Y CA 1.824 60.017 58.100 0.155 0.000 1.131 6 Y CB -0.767 37.736 38.460 0.072 0.000 0.995 6 Y HN 0.044 nan 8.280 nan 0.000 0.505 7 T N -2.005 112.503 114.554 -0.077 0.000 2.833 7 T HA -0.259 4.070 4.350 -0.034 0.000 0.269 7 T C 2.019 176.712 174.700 -0.012 0.000 1.054 7 T CA 1.850 63.845 62.100 -0.174 0.000 1.135 7 T CB -1.054 67.792 68.868 -0.037 0.000 0.869 7 T HN 0.671 nan 8.240 nan 0.000 0.466 8 H N -0.357 118.721 119.070 0.014 0.000 2.423 8 H HA -0.039 4.497 4.556 -0.032 0.000 0.297 8 H C 1.987 177.340 175.328 0.042 0.000 1.075 8 H CA 1.376 57.441 56.048 0.027 0.000 1.342 8 H CB -0.246 29.554 29.762 0.063 0.000 1.395 8 H HN 0.482 nan 8.280 nan 0.000 0.530 9 F N 1.478 121.411 119.950 -0.029 0.000 2.102 9 F HA -0.174 4.332 4.527 -0.034 0.000 0.298 9 F C 2.232 177.992 175.800 -0.066 0.000 1.105 9 F CA 1.151 59.148 58.000 -0.006 0.000 1.239 9 F CB -0.685 38.371 39.000 0.094 0.000 0.991 9 F HN 0.043 nan 8.300 nan 0.000 0.474 10 L N -0.294 120.804 121.223 -0.209 0.000 2.042 10 L HA -0.254 4.066 4.340 -0.034 0.000 0.210 10 L C 2.383 179.155 176.870 -0.163 0.000 1.076 10 L CA 1.872 56.585 54.840 -0.211 0.000 0.749 10 L CB -1.392 40.568 42.059 -0.165 0.000 0.893 10 L HN 0.181 nan 8.230 nan 0.000 0.432 11 T N -1.075 113.368 114.554 -0.185 0.000 2.746 11 T HA -0.235 4.094 4.350 -0.034 0.000 0.267 11 T C 1.909 176.455 174.700 -0.257 0.000 1.039 11 T CA 1.376 63.379 62.100 -0.163 0.000 1.142 11 T CB -0.109 68.676 68.868 -0.138 0.000 0.866 11 T HN 0.384 nan 8.240 nan 0.000 0.444 12 Q N -0.768 118.717 119.800 -0.526 0.000 2.354 12 Q HA 0.027 4.346 4.340 -0.034 0.000 0.203 12 Q C 0.974 176.248 176.000 -1.211 0.000 0.933 12 Q CA 0.710 56.019 55.803 -0.824 0.000 0.901 12 Q CB 0.356 28.455 28.738 -1.064 0.000 1.007 12 Q HN 0.632 nan 8.270 nan 0.000 0.495 13 H N -2.350 116.333 119.070 -0.644 0.000 3.052 13 H HA 0.133 4.668 4.556 -0.036 0.000 0.257 13 H C -1.103 174.036 175.328 -0.316 0.000 1.193 13 H CA -0.067 55.547 56.048 -0.724 0.000 1.072 13 H CB 0.636 29.835 29.762 -0.937 0.000 1.685 13 H HN 0.050 nan 8.280 nan 0.000 0.630 14 Y N 1.590 121.811 120.300 -0.131 0.000 2.425 14 Y HA 0.432 4.963 4.550 -0.032 0.000 0.344 14 Y C -1.361 174.621 175.900 0.135 0.000 0.969 14 Y CA -1.311 56.780 58.100 -0.014 0.000 1.052 14 Y CB 1.750 40.154 38.460 -0.094 0.000 1.215 14 Y HN -0.092 nan 8.280 nan 0.000 0.451 15 D N 4.339 124.450 120.400 -0.480 0.000 2.323 15 D HA 0.438 5.058 4.640 -0.034 0.000 0.242 15 D C 0.442 176.458 176.300 -0.473 0.000 1.347 15 D CA 0.357 54.129 54.000 -0.379 0.000 0.988 15 D CB 1.368 42.141 40.800 -0.046 0.000 1.314 15 D HN 0.782 nan 8.370 nan 0.000 0.564 16 A N 4.399 126.745 122.820 -0.791 0.000 1.863 16 A HA -0.183 4.117 4.320 -0.034 0.000 0.218 16 A C 0.615 178.140 177.584 -0.097 0.000 1.233 16 A CA 1.445 53.260 52.037 -0.371 0.000 0.655 16 A CB -0.096 18.830 19.000 -0.124 0.000 0.839 16 A HN 0.493 nan 8.150 nan 0.000 0.454 17 K N 0.330 120.665 120.400 -0.108 0.000 2.626 17 K HA 0.394 4.694 4.320 -0.034 0.000 0.223 17 K C -3.053 173.451 176.600 -0.159 0.000 0.992 17 K CA -1.612 54.611 56.287 -0.107 0.000 1.024 17 K CB 1.804 34.268 32.500 -0.060 0.000 1.225 17 K HN 0.342 nan 8.250 nan 0.000 0.498 18 P HA 0.172 nan 4.420 nan 0.000 0.277 18 P C -0.005 177.127 177.300 -0.280 0.000 1.271 18 P CA -0.299 62.625 63.100 -0.294 0.000 0.795 18 P CB 1.245 32.543 31.700 -0.669 0.000 1.101 19 Q N -0.343 119.319 119.800 -0.231 0.000 2.263 19 Q HA 0.288 4.607 4.340 -0.034 0.000 0.218 19 Q C 0.822 176.687 176.000 -0.225 0.000 0.992 19 Q CA 0.738 56.435 55.803 -0.178 0.000 0.844 19 Q CB -0.897 27.786 28.738 -0.091 0.000 1.126 19 Q HN 0.674 nan 8.270 nan 0.000 0.547 20 G N 0.763 109.456 108.800 -0.179 0.000 2.356 20 G HA2 0.473 4.413 3.960 -0.034 0.000 0.298 20 G HA3 0.473 4.413 3.960 -0.034 0.000 0.298 20 G C -0.728 173.992 174.900 -0.300 0.000 1.145 20 G CA -0.368 44.627 45.100 -0.174 0.000 0.850 20 G HN 0.118 nan 8.290 nan 0.000 0.487 21 R N 1.684 121.982 120.500 -0.337 0.000 3.463 21 R HA 0.220 4.540 4.340 -0.034 0.000 0.303 21 R C -0.331 175.881 176.300 -0.147 0.000 1.370 21 R CA -0.555 55.257 56.100 -0.481 0.000 1.524 21 R CB 0.421 30.429 30.300 -0.486 0.000 1.389 21 R HN 0.742 nan 8.270 nan 0.000 0.640 22 D N -1.505 118.878 120.400 -0.029 0.000 2.564 22 D HA 0.094 4.713 4.640 -0.034 0.000 0.273 22 D C 0.344 176.705 176.300 0.103 0.000 1.192 22 D CA -0.656 53.363 54.000 0.032 0.000 1.080 22 D CB 0.542 41.352 40.800 0.016 0.000 1.160 22 D HN -0.209 nan 8.370 nan 0.000 0.607 23 D N -0.611 119.837 120.400 0.081 0.000 2.116 23 D HA -0.148 4.472 4.640 -0.034 0.000 0.193 23 D C 2.019 178.388 176.300 0.114 0.000 0.998 23 D CA 1.390 55.451 54.000 0.102 0.000 0.836 23 D CB -0.111 40.730 40.800 0.068 0.000 0.951 23 D HN 0.324 nan 8.370 nan 0.000 0.449 24 R N -0.878 119.675 120.500 0.087 0.000 2.148 24 R HA -0.112 4.207 4.340 -0.034 0.000 0.227 24 R C 2.147 178.487 176.300 0.066 0.000 1.103 24 R CA 0.620 56.761 56.100 0.068 0.000 0.983 24 R CB -0.387 29.941 30.300 0.046 0.000 0.874 24 R HN 0.345 nan 8.270 nan 0.000 0.451 25 Y N -0.211 120.063 120.300 -0.044 0.000 2.181 25 Y HA -0.285 4.251 4.550 -0.024 0.000 0.288 25 Y C 2.052 177.884 175.900 -0.114 0.000 1.146 25 Y CA 1.224 59.268 58.100 -0.094 0.000 1.164 25 Y CB -0.417 37.975 38.460 -0.112 0.000 0.982 25 Y HN 0.007 nan 8.280 nan 0.000 0.515 26 c N 1.105 119.710 118.600 0.008 0.000 2.442 26 c HA -0.184 4.366 4.570 -0.034 0.000 0.279 26 c C 2.575 176.551 174.090 -0.190 0.000 1.237 26 c CA 1.679 57.934 56.329 -0.122 0.000 1.722 26 c CB -1.033 41.523 42.510 0.078 0.000 2.056 26 c HN 0.640 nan 8.230 nan 0.000 0.469 27 E N 0.366 120.577 120.200 0.018 0.000 2.130 27 E HA -0.240 4.089 4.350 -0.034 0.000 0.196 27 E C 2.238 178.817 176.600 -0.035 0.000 0.998 27 E CA 1.697 58.157 56.400 0.100 0.000 0.806 27 E CB -0.264 29.517 29.700 0.134 0.000 0.738 27 E HN 0.677 nan 8.360 nan 0.000 0.459 28 S N 0.573 116.195 115.700 -0.129 0.000 2.371 28 S HA -0.076 4.374 4.470 -0.034 0.000 0.221 28 S C 2.040 176.479 174.600 -0.268 0.000 1.036 28 S CA 0.423 58.525 58.200 -0.164 0.000 0.965 28 S CB -0.052 63.056 63.200 -0.154 0.000 0.845 28 S HN 0.284 nan 8.310 nan 0.000 0.475 29 I N 1.195 121.473 120.570 -0.486 0.000 2.315 29 I HA -0.105 4.044 4.170 -0.034 0.000 0.248 29 I C 2.252 178.165 176.117 -0.339 0.000 1.117 29 I CA 1.199 62.150 61.300 -0.582 0.000 1.404 29 I CB -0.135 37.169 38.000 -1.161 0.000 1.071 29 I HN 0.314 nan 8.210 nan 0.000 0.419 30 M N -0.125 119.309 119.600 -0.277 0.000 2.117 30 M HA -0.199 4.261 4.480 -0.034 0.000 0.262 30 M C 2.439 178.687 176.300 -0.087 0.000 1.065 30 M CA 1.689 56.888 55.300 -0.168 0.000 1.114 30 M CB -1.311 31.083 32.600 -0.344 0.000 1.361 30 M HN 0.242 nan 8.290 nan 0.000 0.408 31 R N -0.335 120.123 120.500 -0.070 0.000 2.073 31 R HA -0.147 4.173 4.340 -0.034 0.000 0.234 31 R C 2.346 178.618 176.300 -0.047 0.000 1.134 31 R CA 1.581 57.664 56.100 -0.027 0.000 0.952 31 R CB -0.322 29.968 30.300 -0.016 0.000 0.850 31 R HN 0.291 nan 8.270 nan 0.000 0.433 32 R N 0.531 120.977 120.500 -0.090 0.000 2.120 32 R HA -0.072 4.248 4.340 -0.034 0.000 0.234 32 R C 1.282 177.539 176.300 -0.072 0.000 1.123 32 R CA 1.299 57.345 56.100 -0.089 0.000 0.975 32 R CB 0.165 30.383 30.300 -0.136 0.000 0.866 32 R HN -0.009 nan 8.270 nan 0.000 0.446 33 R N -0.349 120.108 120.500 -0.072 0.000 2.388 33 R HA 0.162 4.481 4.340 -0.034 0.000 0.247 33 R C 0.503 176.784 176.300 -0.033 0.000 0.931 33 R CA 0.639 56.711 56.100 -0.047 0.000 1.082 33 R CB 0.403 30.690 30.300 -0.022 0.000 1.135 33 R HN 0.472 nan 8.270 nan 0.000 0.525 34 G N 1.516 110.304 108.800 -0.020 0.000 2.273 34 G HA2 -0.218 3.721 3.960 -0.034 0.000 0.280 34 G HA3 -0.218 3.721 3.960 -0.034 0.000 0.280 34 G C 0.104 175.007 174.900 0.005 0.000 1.047 34 G CA -0.131 44.971 45.100 0.003 0.000 0.869 34 G HN 0.183 nan 8.290 nan 0.000 0.502 35 L N 1.389 122.605 121.223 -0.012 0.000 2.912 35 L HA 0.372 4.691 4.340 -0.034 0.000 0.240 35 L C 1.661 178.548 176.870 0.028 0.000 1.262 35 L CA 1.156 55.985 54.840 -0.018 0.000 1.058 35 L CB -0.318 41.693 42.059 -0.080 0.000 1.383 35 L HN 0.488 nan 8.230 nan 0.000 0.512 36 T N -4.411 110.175 114.554 0.053 0.000 3.339 36 T HA 0.292 4.621 4.350 -0.034 0.000 0.292 36 T C 0.352 175.106 174.700 0.091 0.000 1.012 36 T CA -0.249 61.903 62.100 0.087 0.000 0.937 36 T CB -0.052 68.887 68.868 0.118 0.000 1.164 36 T HN 0.130 nan 8.240 nan 0.000 0.509 37 S N 1.339 117.088 115.700 0.082 0.000 2.385 37 S HA 0.553 5.003 4.470 -0.034 0.000 0.191 37 S C -2.852 171.806 174.600 0.097 0.000 1.196 37 S CA -1.073 57.234 58.200 0.178 0.000 1.178 37 S CB 0.614 63.969 63.200 0.258 0.000 1.258 37 S HN 0.257 nan 8.310 nan 0.000 0.430 38 P HA 0.491 nan 4.420 nan 0.000 0.279 38 P C -0.472 176.696 177.300 -0.221 0.000 1.282 38 P CA -0.797 62.006 63.100 -0.494 0.000 0.788 38 P CB 0.343 31.521 31.700 -0.870 0.000 1.139 39 c N 0.685 119.143 118.600 -0.237 0.000 2.627 39 c HA 0.164 4.713 4.570 -0.034 0.000 0.404 39 c C 1.050 175.133 174.090 -0.013 0.000 1.340 39 c CA -0.424 55.878 56.329 -0.045 0.000 1.758 39 c CB -1.715 40.737 42.510 -0.097 0.000 2.501 39 c HN 0.419 nan 8.230 nan 0.000 0.588 40 K N 2.691 123.143 120.400 0.086 0.000 2.451 40 K HA -0.007 4.292 4.320 -0.034 0.000 0.280 40 K C 1.240 177.923 176.600 0.138 0.000 1.020 40 K CA 0.072 56.395 56.287 0.060 0.000 1.008 40 K CB 0.613 33.123 32.500 0.017 0.000 0.917 40 K HN 0.776 nan 8.250 nan 0.000 0.478 41 D N 4.030 124.469 120.400 0.065 0.000 2.219 41 D HA -0.144 4.475 4.640 -0.034 0.000 0.205 41 D C 0.696 177.077 176.300 0.134 0.000 0.970 41 D CA 1.032 55.076 54.000 0.073 0.000 0.851 41 D CB 0.105 40.920 40.800 0.026 0.000 0.943 41 D HN 0.441 nan 8.370 nan 0.000 0.488 42 I N -1.317 119.319 120.570 0.111 0.000 2.753 42 I HA 0.346 4.495 4.170 -0.034 0.000 0.291 42 I C -2.150 173.976 176.117 0.015 0.000 1.425 42 I CA -0.697 60.659 61.300 0.094 0.000 1.039 42 I CB 2.105 40.156 38.000 0.085 0.000 1.349 42 I HN -0.145 nan 8.210 nan 0.000 0.430 43 N N 3.218 121.884 118.700 -0.057 0.000 2.452 43 N HA 0.529 5.249 4.740 -0.034 0.000 0.277 43 N C -1.798 173.545 175.510 -0.279 0.000 1.078 43 N CA -0.232 52.701 53.050 -0.195 0.000 0.947 43 N CB 2.406 40.689 38.487 -0.340 0.000 1.655 43 N HN 0.475 nan 8.380 nan 0.000 0.490 44 T N 2.521 116.877 114.554 -0.330 0.000 2.855 44 T HA 0.539 4.868 4.350 -0.034 0.000 0.281 44 T C -1.034 173.367 174.700 -0.498 0.000 1.007 44 T CA -0.169 61.683 62.100 -0.413 0.000 1.009 44 T CB 0.360 68.822 68.868 -0.677 0.000 0.983 44 T HN 0.244 nan 8.240 nan 0.000 0.455 45 F N 1.825 121.638 119.950 -0.228 0.000 2.469 45 F HA 0.610 5.118 4.527 -0.032 0.000 0.332 45 F C 0.202 175.714 175.800 -0.480 0.000 1.103 45 F CA -1.087 56.762 58.000 -0.252 0.000 0.979 45 F CB 1.097 40.030 39.000 -0.111 0.000 1.137 45 F HN 0.324 nan 8.300 nan 0.000 0.463 46 I N 3.650 124.087 120.570 -0.221 0.000 2.392 46 I HA 0.311 4.461 4.170 -0.034 0.000 0.295 46 I C -0.296 175.682 176.117 -0.231 0.000 0.985 46 I CA -0.635 60.506 61.300 -0.264 0.000 1.221 46 I CB 1.013 38.928 38.000 -0.141 0.000 1.366 46 I HN 0.492 nan 8.210 nan 0.000 0.467 47 H N 3.556 122.750 119.070 0.206 0.000 2.651 47 H HA 0.828 5.370 4.556 -0.023 0.000 0.353 47 H C 0.426 175.948 175.328 0.324 0.000 1.178 47 H CA -0.491 55.653 56.048 0.159 0.000 1.224 47 H CB 1.776 31.580 29.762 0.070 0.000 1.702 47 H HN 0.836 nan 8.280 nan 0.000 0.550 48 G N 0.554 109.605 108.800 0.417 0.000 2.342 48 G HA2 -0.209 3.731 3.960 -0.034 0.000 0.220 48 G HA3 -0.209 3.731 3.960 -0.034 0.000 0.220 48 G C -0.654 174.518 174.900 0.453 0.000 1.243 48 G CA -0.704 44.638 45.100 0.403 0.000 1.083 48 G HN 0.734 nan 8.290 nan 0.000 0.500 49 N N 0.157 119.070 118.700 0.356 0.000 2.475 49 N HA 0.276 4.996 4.740 -0.034 0.000 0.267 49 N C 1.464 177.107 175.510 0.221 0.000 1.169 49 N CA -0.012 53.202 53.050 0.272 0.000 0.947 49 N CB 0.628 39.233 38.487 0.196 0.000 1.061 49 N HN 0.584 nan 8.380 nan 0.000 0.466 50 K N 2.383 122.844 120.400 0.100 0.000 2.057 50 K HA -0.178 4.121 4.320 -0.034 0.000 0.207 50 K C 1.924 178.535 176.600 0.019 0.000 1.049 50 K CA 1.117 57.330 56.287 -0.124 0.000 0.931 50 K CB 0.040 32.464 32.500 -0.126 0.000 0.714 50 K HN 0.457 nan 8.250 nan 0.000 0.440 51 R N 0.538 121.080 120.500 0.070 0.000 2.113 51 R HA -0.158 4.162 4.340 -0.034 0.000 0.244 51 R C 2.031 178.387 176.300 0.093 0.000 1.142 51 R CA 2.376 58.518 56.100 0.070 0.000 0.953 51 R CB -0.408 29.934 30.300 0.070 0.000 0.860 51 R HN 0.101 nan 8.270 nan 0.000 0.438 52 S N 0.010 115.802 115.700 0.154 0.000 2.382 52 S HA -0.104 4.346 4.470 -0.034 0.000 0.228 52 S C 1.910 176.693 174.600 0.306 0.000 1.027 52 S CA 1.444 59.780 58.200 0.226 0.000 0.991 52 S CB -0.279 63.091 63.200 0.283 0.000 0.823 52 S HN 0.308 nan 8.310 nan 0.000 0.469 53 I N 1.251 121.959 120.570 0.231 0.000 2.252 53 I HA -0.161 3.989 4.170 -0.034 0.000 0.245 53 I C 2.516 178.648 176.117 0.025 0.000 1.102 53 I CA 1.102 62.435 61.300 0.056 0.000 1.385 53 I CB -0.319 37.638 38.000 -0.071 0.000 1.064 53 I HN 0.217 nan 8.210 nan 0.000 0.414 54 K N 1.125 121.537 120.400 0.020 0.000 2.057 54 K HA -0.126 4.174 4.320 -0.034 0.000 0.207 54 K C 2.124 178.702 176.600 -0.037 0.000 1.049 54 K CA 1.465 57.724 56.287 -0.047 0.000 0.931 54 K CB -0.206 32.258 32.500 -0.061 0.000 0.714 54 K HN 0.285 nan 8.250 nan 0.000 0.440 55 A N 1.157 123.986 122.820 0.015 0.000 2.225 55 A HA -0.100 4.200 4.320 -0.034 0.000 0.215 55 A C 1.787 179.384 177.584 0.022 0.000 1.164 55 A CA 0.936 52.984 52.037 0.018 0.000 0.710 55 A CB -0.708 18.317 19.000 0.041 0.000 0.780 55 A HN 0.241 nan 8.150 nan 0.000 0.473 56 I N -1.087 119.499 120.570 0.027 0.000 2.830 56 I HA -0.228 3.921 4.170 -0.034 0.000 0.263 56 I C 1.659 177.763 176.117 -0.021 0.000 1.230 56 I CA 0.483 61.796 61.300 0.021 0.000 1.480 56 I CB -0.332 37.677 38.000 0.015 0.000 1.095 56 I HN 0.350 nan 8.210 nan 0.000 0.455 57 c N 0.644 119.216 118.600 -0.047 0.000 2.539 57 c HA 0.069 4.618 4.570 -0.034 0.000 0.268 57 c C 1.311 175.376 174.090 -0.042 0.000 1.395 57 c CA -0.057 56.236 56.329 -0.060 0.000 1.757 57 c CB -1.429 41.023 42.510 -0.097 0.000 1.851 57 c HN 0.440 nan 8.230 nan 0.000 0.545 58 E N 0.471 120.653 120.200 -0.029 0.000 2.285 58 E HA 0.203 4.533 4.350 -0.034 0.000 0.254 58 E C -0.067 176.527 176.600 -0.011 0.000 1.011 58 E CA -0.563 55.824 56.400 -0.021 0.000 0.873 58 E CB 0.392 30.081 29.700 -0.018 0.000 1.229 58 E HN -0.007 nan 8.360 nan 0.000 0.422 59 N N 0.271 118.966 118.700 -0.008 0.000 2.463 59 N HA -0.069 4.651 4.740 -0.034 0.000 0.181 59 N C 1.212 176.722 175.510 0.000 0.000 1.078 59 N CA 0.431 53.480 53.050 -0.003 0.000 0.902 59 N CB 0.087 38.572 38.487 -0.004 0.000 0.970 59 N HN 0.333 nan 8.380 nan 0.000 0.451 60 K N 0.217 120.617 120.400 0.000 0.000 2.281 60 K HA -0.087 4.212 4.320 -0.034 0.000 0.203 60 K C 0.438 177.044 176.600 0.009 0.000 1.046 60 K CA 1.256 57.546 56.287 0.003 0.000 0.938 60 K CB 0.114 32.616 32.500 0.004 0.000 0.737 60 K HN 0.036 nan 8.250 nan 0.000 0.458 61 N N -0.846 117.863 118.700 0.016 0.000 2.330 61 N HA 0.174 4.894 4.740 -0.034 0.000 0.249 61 N C -1.390 174.141 175.510 0.035 0.000 1.413 61 N CA 0.087 53.154 53.050 0.029 0.000 0.817 61 N CB 1.543 40.064 38.487 0.057 0.000 1.362 61 N HN 0.199 nan 8.380 nan 0.000 0.499 62 G N -0.402 108.408 108.800 0.017 0.000 2.690 62 G HA2 0.533 4.472 3.960 -0.034 0.000 0.293 62 G HA3 0.533 4.472 3.960 -0.034 0.000 0.293 62 G C -1.520 173.385 174.900 0.009 0.000 1.399 62 G CA -0.597 44.510 45.100 0.012 0.000 0.890 62 G HN 0.172 nan 8.290 nan 0.000 0.485 63 N N 0.471 119.179 118.700 0.014 0.000 2.242 63 N HA 0.500 5.220 4.740 -0.034 0.000 0.292 63 N C -2.900 172.636 175.510 0.043 0.000 1.125 63 N CA -1.384 51.680 53.050 0.024 0.000 0.783 63 N CB 3.549 42.054 38.487 0.030 0.000 1.558 63 N HN 0.172 nan 8.380 nan 0.000 0.472 64 P HA 0.044 nan 4.420 nan 0.000 0.270 64 P C -1.366 176.003 177.300 0.114 0.000 1.223 64 P CA 0.574 63.705 63.100 0.052 0.000 0.785 64 P CB 0.428 32.141 31.700 0.021 0.000 0.923 65 H N 1.004 120.063 119.070 -0.017 0.000 3.087 65 H HA 0.353 4.889 4.556 -0.032 0.000 0.348 65 H C 0.128 175.446 175.328 -0.016 0.000 1.092 65 H CA -0.438 55.600 56.048 -0.018 0.000 1.285 65 H CB 0.757 30.507 29.762 -0.020 0.000 1.875 65 H HN 0.319 nan 8.280 nan 0.000 0.512 66 R N 1.585 121.770 120.500 -0.526 0.000 3.772 66 R HA -0.260 4.060 4.340 -0.034 0.000 0.499 66 R C 0.668 176.887 176.300 -0.136 0.000 0.241 66 R CA 1.730 57.626 56.100 -0.340 0.000 1.562 66 R CB -1.171 28.941 30.300 -0.314 0.000 0.987 66 R HN 0.798 nan 8.270 nan 0.000 0.571 67 E N 1.199 121.350 120.200 -0.081 0.000 2.016 67 E HA -0.091 4.239 4.350 -0.034 0.000 0.190 67 E C 1.086 177.670 176.600 -0.027 0.000 0.985 67 E CA 2.128 58.500 56.400 -0.047 0.000 0.802 67 E CB -0.159 29.519 29.700 -0.037 0.000 0.762 67 E HN 0.626 nan 8.360 nan 0.000 0.448 68 N N -0.377 118.317 118.700 -0.011 0.000 2.365 68 N HA 0.142 4.861 4.740 -0.034 0.000 0.257 68 N C -0.650 174.872 175.510 0.020 0.000 1.287 68 N CA -0.085 52.964 53.050 -0.003 0.000 0.882 68 N CB 0.447 38.924 38.487 -0.017 0.000 1.250 68 N HN -0.040 nan 8.380 nan 0.000 0.507 69 L N 0.446 121.704 121.223 0.058 0.000 2.421 69 L HA 0.641 4.960 4.340 -0.034 0.000 0.267 69 L C 0.293 177.218 176.870 0.092 0.000 1.036 69 L CA -0.619 54.279 54.840 0.096 0.000 0.829 69 L CB 0.716 42.892 42.059 0.194 0.000 1.437 69 L HN 0.086 nan 8.230 nan 0.000 0.488 70 R N 0.446 120.981 120.500 0.058 0.000 2.698 70 R HA 0.608 4.927 4.340 -0.034 0.000 0.275 70 R C -1.449 174.822 176.300 -0.048 0.000 1.001 70 R CA -0.608 55.507 56.100 0.025 0.000 0.896 70 R CB 2.591 32.884 30.300 -0.012 0.000 1.218 70 R HN 0.558 nan 8.270 nan 0.000 0.462 71 I N 0.948 121.480 120.570 -0.063 0.000 2.545 71 I HA 0.256 4.406 4.170 -0.034 0.000 0.292 71 I C 0.123 176.211 176.117 -0.047 0.000 1.040 71 I CA -0.358 60.850 61.300 -0.154 0.000 1.068 71 I CB 2.020 39.850 38.000 -0.283 0.000 1.251 71 I HN 0.796 nan 8.210 nan 0.000 0.424 72 S N 5.664 121.361 115.700 -0.004 0.000 2.585 72 S HA 0.297 4.746 4.470 -0.034 0.000 0.273 72 S C 0.609 175.225 174.600 0.027 0.000 1.339 72 S CA -0.447 57.799 58.200 0.076 0.000 1.028 72 S CB 1.597 64.966 63.200 0.282 0.000 0.906 72 S HN 0.766 nan 8.310 nan 0.000 0.528 73 K N 0.962 121.372 120.400 0.017 0.000 2.098 73 K HA 0.037 4.337 4.320 -0.034 0.000 0.203 73 K C 1.119 177.682 176.600 -0.062 0.000 1.051 73 K CA 0.885 57.161 56.287 -0.019 0.000 0.957 73 K CB -0.163 32.328 32.500 -0.015 0.000 0.738 73 K HN 0.808 nan 8.250 nan 0.000 0.447 74 S N 0.301 115.942 115.700 -0.099 0.000 2.617 74 S HA 0.273 4.723 4.470 -0.034 0.000 0.269 74 S C 0.099 174.492 174.600 -0.344 0.000 1.292 74 S CA -0.910 57.147 58.200 -0.238 0.000 1.010 74 S CB 1.749 64.744 63.200 -0.341 0.000 0.944 74 S HN -0.058 nan 8.310 nan 0.000 0.536 75 S N 0.775 116.200 115.700 -0.458 0.000 2.617 75 S HA 0.714 5.164 4.470 -0.034 0.000 0.283 75 S C -1.062 173.142 174.600 -0.661 0.000 1.189 75 S CA -0.453 57.380 58.200 -0.613 0.000 1.036 75 S CB 0.067 62.603 63.200 -1.106 0.000 1.014 75 S HN 0.576 nan 8.310 nan 0.000 0.522 76 F N 0.835 120.627 119.950 -0.263 0.000 2.588 76 F HA 0.386 4.888 4.527 -0.041 0.000 0.314 76 F C 0.301 176.238 175.800 0.228 0.000 1.069 76 F CA -1.013 57.022 58.000 0.059 0.000 0.931 76 F CB 1.266 40.308 39.000 0.069 0.000 1.260 76 F HN 0.258 nan 8.300 nan 0.000 0.465 77 Q N 2.371 122.518 119.800 0.577 0.000 2.304 77 Q HA 0.500 4.820 4.340 -0.034 0.000 0.260 77 Q C -0.459 175.732 176.000 0.318 0.000 0.965 77 Q CA -0.220 55.885 55.803 0.503 0.000 0.898 77 Q CB 1.707 30.693 28.738 0.413 0.000 1.196 77 Q HN 0.611 nan 8.270 nan 0.000 0.402 78 V N -0.448 119.599 119.914 0.221 0.000 3.130 78 V HA 0.848 4.947 4.120 -0.034 0.000 0.310 78 V C -0.629 175.500 176.094 0.058 0.000 1.158 78 V CA -0.764 61.512 62.300 -0.039 0.000 1.029 78 V CB 2.519 34.256 31.823 -0.144 0.000 1.057 78 V HN 0.659 nan 8.190 nan 0.000 0.436 79 T N 1.290 115.857 114.554 0.023 0.000 2.928 79 T HA 0.583 4.913 4.350 -0.034 0.000 0.296 79 T C -0.446 174.288 174.700 0.056 0.000 1.000 79 T CA -0.345 61.833 62.100 0.129 0.000 0.989 79 T CB 1.551 70.592 68.868 0.289 0.000 1.005 79 T HN 0.947 nan 8.240 nan 0.000 0.442 80 T N 2.451 117.005 114.554 -0.001 0.000 2.771 80 T HA 0.416 4.745 4.350 -0.034 0.000 0.281 80 T C -0.106 174.636 174.700 0.070 0.000 0.982 80 T CA -0.427 61.652 62.100 -0.036 0.000 0.978 80 T CB 0.252 69.076 68.868 -0.074 0.000 0.930 80 T HN 0.719 nan 8.240 nan 0.000 0.447 81 c N 4.759 123.400 118.600 0.068 0.000 2.264 81 c HA 0.568 5.117 4.570 -0.034 0.000 0.324 81 c C 0.419 174.631 174.090 0.203 0.000 1.267 81 c CA -1.168 55.226 56.329 0.109 0.000 1.618 81 c CB -0.219 42.243 42.510 -0.080 0.000 2.278 81 c HN 0.639 nan 8.230 nan 0.000 0.499 82 K N 2.961 123.533 120.400 0.286 0.000 2.235 82 K HA 0.433 4.733 4.320 -0.034 0.000 0.266 82 K C -0.651 176.121 176.600 0.286 0.000 0.980 82 K CA -0.587 55.854 56.287 0.258 0.000 0.849 82 K CB 1.310 33.900 32.500 0.151 0.000 1.098 82 K HN 0.675 nan 8.250 nan 0.000 0.445 83 L N 4.705 126.032 121.223 0.174 0.000 2.490 83 L HA 0.093 4.413 4.340 -0.034 0.000 0.274 83 L C 0.015 176.855 176.870 -0.050 0.000 1.201 83 L CA 0.608 55.338 54.840 -0.183 0.000 0.869 83 L CB 0.130 42.082 42.059 -0.178 0.000 1.123 83 L HN 0.612 nan 8.230 nan 0.000 0.484 84 H N 4.584 123.521 119.070 -0.221 0.000 2.529 84 H HA 0.610 5.146 4.556 -0.033 0.000 0.348 84 H C 0.134 175.394 175.328 -0.114 0.000 1.152 84 H CA -0.089 55.890 56.048 -0.115 0.000 1.202 84 H CB 1.439 31.154 29.762 -0.078 0.000 1.562 84 H HN 0.940 nan 8.280 nan 0.000 0.515 85 G N 1.302 109.738 108.800 -0.607 0.000 2.728 85 G HA2 -0.140 3.800 3.960 -0.034 0.000 0.294 85 G HA3 -0.140 3.800 3.960 -0.034 0.000 0.294 85 G C 0.082 174.851 174.900 -0.219 0.000 1.342 85 G CA -0.277 44.537 45.100 -0.478 0.000 0.866 85 G HN 0.967 nan 8.290 nan 0.000 0.534 86 G N -0.800 107.908 108.800 -0.154 0.000 4.757 86 G HA2 0.635 4.575 3.960 -0.034 0.000 0.303 86 G HA3 0.635 4.575 3.960 -0.034 0.000 0.303 86 G C 0.051 174.907 174.900 -0.073 0.000 1.318 86 G CA 1.442 46.485 45.100 -0.094 0.000 1.020 86 G HN 1.599 nan 8.290 nan 0.000 0.589 87 S N 0.280 115.925 115.700 -0.092 0.000 2.571 87 S HA 0.640 5.090 4.470 -0.034 0.000 0.284 87 S C -2.013 172.497 174.600 -0.150 0.000 1.128 87 S CA -1.221 56.941 58.200 -0.062 0.000 0.970 87 S CB 2.349 65.553 63.200 0.007 0.000 1.039 87 S HN -0.015 nan 8.310 nan 0.000 0.485 88 P HA 0.174 nan 4.420 nan 0.000 0.237 88 P C -0.697 176.134 177.300 -0.783 0.000 1.178 88 P CA 0.417 63.176 63.100 -0.569 0.000 0.766 88 P CB -0.018 31.233 31.700 -0.747 0.000 0.876 89 W N 0.758 122.046 121.300 -0.020 0.000 2.551 89 W HA 0.407 5.047 4.660 -0.034 0.000 0.330 89 W C -2.150 174.357 176.519 -0.020 0.000 1.063 89 W CA -2.801 54.537 57.345 -0.013 0.000 1.222 89 W CB 0.154 29.608 29.460 -0.011 0.000 1.349 89 W HN -0.265 nan 8.180 nan 0.000 0.536 90 P HA 0.007 nan 4.420 nan 0.000 0.268 90 P C -2.019 175.349 177.300 0.114 0.000 1.208 90 P CA -0.656 62.528 63.100 0.140 0.000 0.777 90 P CB -0.249 31.538 31.700 0.145 0.000 0.875 91 P HA 0.067 nan 4.420 nan 0.000 0.271 91 P C -0.884 176.417 177.300 0.002 0.000 1.220 91 P CA 0.083 63.207 63.100 0.041 0.000 0.768 91 P CB 0.239 31.956 31.700 0.028 0.000 0.848 92 c N 3.572 122.173 118.600 0.000 0.000 2.303 92 c HA 0.307 4.857 4.570 -0.034 0.000 0.341 92 c C 0.715 174.687 174.090 -0.197 0.000 1.244 92 c CA -0.267 55.982 56.329 -0.133 0.000 1.765 92 c CB -0.748 41.742 42.510 -0.033 0.000 2.379 92 c HN 0.569 nan 8.230 nan 0.000 0.530 93 Q N 1.496 121.129 119.800 -0.278 0.000 2.274 93 Q HA 0.473 4.793 4.340 -0.034 0.000 0.256 93 Q C -1.300 174.516 176.000 -0.307 0.000 0.927 93 Q CA 0.095 55.811 55.803 -0.144 0.000 0.939 93 Q CB 0.754 29.494 28.738 0.002 0.000 1.201 93 Q HN 0.714 nan 8.270 nan 0.000 0.426 94 Y N 1.217 121.563 120.300 0.077 0.000 2.429 94 Y HA 0.518 5.049 4.550 -0.032 0.000 0.342 94 Y C -0.248 175.685 175.900 0.055 0.000 1.004 94 Y CA -0.845 57.297 58.100 0.070 0.000 1.075 94 Y CB 1.771 40.263 38.460 0.054 0.000 1.214 94 Y HN 0.409 nan 8.280 nan 0.000 0.455 95 R N 1.484 122.114 120.500 0.218 0.000 2.445 95 R HA 0.808 5.128 4.340 -0.034 0.000 0.308 95 R C -0.959 175.426 176.300 0.143 0.000 0.961 95 R CA -0.758 55.410 56.100 0.113 0.000 0.862 95 R CB 1.452 31.769 30.300 0.029 0.000 1.144 95 R HN 0.770 nan 8.270 nan 0.000 0.447 96 A N 1.905 124.793 122.820 0.115 0.000 2.312 96 A HA 0.599 4.898 4.320 -0.034 0.000 0.326 96 A C -0.635 176.996 177.584 0.078 0.000 1.172 96 A CA -0.402 51.704 52.037 0.115 0.000 0.821 96 A CB 1.372 20.450 19.000 0.130 0.000 1.166 96 A HN 0.599 nan 8.150 nan 0.000 0.493 97 T N 1.799 116.400 114.554 0.078 0.000 2.906 97 T HA 0.575 4.905 4.350 -0.034 0.000 0.302 97 T C -0.059 174.679 174.700 0.063 0.000 1.002 97 T CA 0.053 62.192 62.100 0.065 0.000 0.988 97 T CB 1.189 70.101 68.868 0.075 0.000 0.972 97 T HN 1.101 nan 8.240 nan 0.000 0.447 98 A N 2.625 125.478 122.820 0.054 0.000 2.340 98 A HA 0.916 5.216 4.320 -0.034 0.000 0.268 98 A C 0.630 178.273 177.584 0.099 0.000 1.100 98 A CA -0.262 51.812 52.037 0.063 0.000 0.803 98 A CB 0.503 19.518 19.000 0.024 0.000 1.043 98 A HN 1.028 nan 8.150 nan 0.000 0.488 99 G N -0.971 107.915 108.800 0.143 0.000 2.682 99 G HA2 0.586 4.525 3.960 -0.034 0.000 0.290 99 G HA3 0.586 4.525 3.960 -0.034 0.000 0.290 99 G C -1.822 173.266 174.900 0.314 0.000 1.425 99 G CA -0.405 44.816 45.100 0.202 0.000 0.807 99 G HN 1.067 nan 8.290 nan 0.000 0.482 100 F N 1.232 121.256 119.950 0.122 0.000 2.831 100 F HA 0.733 5.246 4.527 -0.024 0.000 0.346 100 F C -0.156 175.720 175.800 0.126 0.000 1.224 100 F CA -0.760 57.313 58.000 0.122 0.000 1.048 100 F CB 1.096 40.144 39.000 0.079 0.000 1.339 100 F HN 0.908 nan 8.300 nan 0.000 0.514 101 R N 2.842 123.214 120.500 -0.214 0.000 2.764 101 R HA 0.473 4.793 4.340 -0.034 0.000 0.276 101 R C -1.523 174.715 176.300 -0.104 0.000 1.021 101 R CA -1.160 54.812 56.100 -0.213 0.000 0.870 101 R CB 0.575 30.861 30.300 -0.022 0.000 1.293 101 R HN 0.444 nan 8.270 nan 0.000 0.469 102 N N 0.488 119.140 118.700 -0.079 0.000 2.467 102 N HA 0.337 5.057 4.740 -0.034 0.000 0.262 102 N C -0.046 175.499 175.510 0.059 0.000 1.234 102 N CA -0.314 52.755 53.050 0.031 0.000 0.952 102 N CB 1.289 39.757 38.487 -0.032 0.000 1.158 102 N HN 0.631 nan 8.380 nan 0.000 0.463 103 V N -2.746 117.231 119.914 0.106 0.000 2.864 103 V HA 0.702 4.802 4.120 -0.034 0.000 0.314 103 V C -0.459 175.581 176.094 -0.091 0.000 1.073 103 V CA -1.036 61.272 62.300 0.013 0.000 0.956 103 V CB 1.593 33.430 31.823 0.023 0.000 1.023 103 V HN 0.402 nan 8.190 nan 0.000 0.435 104 V N 4.404 124.229 119.914 -0.148 0.000 2.370 104 V HA 0.737 4.837 4.120 -0.034 0.000 0.283 104 V C 0.218 176.246 176.094 -0.111 0.000 1.023 104 V CA 0.187 62.374 62.300 -0.189 0.000 0.857 104 V CB 1.245 32.900 31.823 -0.280 0.000 0.985 104 V HN 1.165 nan 8.190 nan 0.000 0.443 105 V N 2.198 122.057 119.914 -0.091 0.000 3.156 105 V HA 1.067 5.167 4.120 -0.034 0.000 0.311 105 V C -0.256 175.826 176.094 -0.020 0.000 1.208 105 V CA -0.992 61.255 62.300 -0.088 0.000 1.063 105 V CB 2.051 33.756 31.823 -0.196 0.000 1.098 105 V HN 1.015 nan 8.190 nan 0.000 0.452 106 A N -0.009 122.810 122.820 -0.002 0.000 2.342 106 A HA 0.845 5.144 4.320 -0.034 0.000 0.323 106 A C -0.390 177.150 177.584 -0.074 0.000 1.125 106 A CA -0.407 51.637 52.037 0.011 0.000 0.785 106 A CB 1.085 20.126 19.000 0.068 0.000 1.221 106 A HN 1.141 nan 8.150 nan 0.000 0.463 107 c N 0.605 119.160 118.600 -0.075 0.000 2.486 107 c HA 0.856 5.406 4.570 -0.034 0.000 0.348 107 c C 0.039 174.085 174.090 -0.073 0.000 1.203 107 c CA -0.445 55.822 56.329 -0.104 0.000 1.911 107 c CB 1.233 43.680 42.510 -0.104 0.000 2.340 107 c HN 0.878 nan 8.230 nan 0.000 0.511 108 E N 1.263 121.414 120.200 -0.082 0.000 2.307 108 E HA 0.180 4.510 4.350 -0.034 0.000 0.280 108 E C -1.095 175.463 176.600 -0.069 0.000 0.900 108 E CA -0.300 56.066 56.400 -0.056 0.000 0.790 108 E CB 1.272 30.952 29.700 -0.033 0.000 1.261 108 E HN 0.746 nan 8.360 nan 0.000 0.405 109 N N 1.827 120.493 118.700 -0.057 0.000 2.708 109 N HA -0.259 4.460 4.740 -0.034 0.000 0.251 109 N C 0.691 176.148 175.510 -0.089 0.000 1.017 109 N CA 1.630 54.644 53.050 -0.060 0.000 0.742 109 N CB -1.181 37.278 38.487 -0.047 0.000 0.943 109 N HN 1.021 nan 8.380 nan 0.000 0.539 110 G N -2.119 106.622 108.800 -0.098 0.000 2.179 110 G HA2 -0.304 3.636 3.960 -0.034 0.000 0.260 110 G HA3 -0.304 3.636 3.960 -0.034 0.000 0.260 110 G C -0.102 174.682 174.900 -0.193 0.000 0.977 110 G CA 0.578 45.604 45.100 -0.123 0.000 0.641 110 G HN 0.450 nan 8.290 nan 0.000 0.533 111 L N 1.100 122.185 121.223 -0.231 0.000 2.381 111 L HA 0.557 4.877 4.340 -0.034 0.000 0.268 111 L C -2.225 174.478 176.870 -0.279 0.000 0.997 111 L CA -2.671 51.947 54.840 -0.369 0.000 0.818 111 L CB 2.512 44.223 42.059 -0.580 0.000 1.310 111 L HN -0.159 nan 8.230 nan 0.000 0.416 112 P HA 0.055 nan 4.420 nan 0.000 0.271 112 P C 0.115 177.122 177.300 -0.488 0.000 1.216 112 P CA -0.058 62.727 63.100 -0.524 0.000 0.771 112 P CB 1.432 32.617 31.700 -0.858 0.000 0.864 113 V N -1.017 118.680 119.914 -0.362 0.000 3.392 113 V HA 0.386 4.486 4.120 -0.034 0.000 0.294 113 V C -0.180 176.006 176.094 0.152 0.000 1.561 113 V CA 0.094 62.379 62.300 -0.026 0.000 1.056 113 V CB -0.934 30.930 31.823 0.068 0.000 0.882 113 V HN 0.647 nan 8.190 nan 0.000 0.440 114 H N -0.075 118.931 119.070 -0.108 0.000 3.085 114 H HA 0.717 5.253 4.556 -0.032 0.000 0.356 114 H C -2.119 173.228 175.328 0.032 0.000 1.178 114 H CA -0.579 55.513 56.048 0.074 0.000 1.214 114 H CB 2.016 31.796 29.762 0.030 0.000 1.881 114 H HN 0.231 nan 8.280 nan 0.000 0.538 115 L N 3.800 124.694 121.223 -0.548 0.000 2.333 115 L HA 0.319 4.639 4.340 -0.034 0.000 0.280 115 L C -0.820 175.623 176.870 -0.710 0.000 1.004 115 L CA -0.708 53.836 54.840 -0.492 0.000 0.820 115 L CB 1.417 43.027 42.059 -0.749 0.000 1.247 115 L HN 0.874 nan 8.230 nan 0.000 0.416 116 D N 3.672 123.859 120.400 -0.354 0.000 2.336 116 D HA 0.060 4.680 4.640 -0.034 0.000 0.249 116 D C 0.744 177.007 176.300 -0.063 0.000 1.213 116 D CA 0.029 53.938 54.000 -0.151 0.000 0.870 116 D CB 1.144 41.941 40.800 -0.005 0.000 1.076 116 D HN 0.401 nan 8.370 nan 0.000 0.483 117 Q N 2.045 121.837 119.800 -0.013 0.000 2.378 117 Q HA -0.071 4.249 4.340 -0.034 0.000 0.205 117 Q C 1.826 177.887 176.000 0.102 0.000 0.954 117 Q CA 0.491 56.359 55.803 0.108 0.000 0.901 117 Q CB 0.001 28.788 28.738 0.081 0.000 0.981 117 Q HN 0.691 nan 8.270 nan 0.000 0.483 118 S N 1.070 116.788 115.700 0.030 0.000 2.383 118 S HA -0.167 4.283 4.470 -0.034 0.000 0.229 118 S C 1.930 176.491 174.600 -0.064 0.000 1.030 118 S CA 1.279 59.483 58.200 0.007 0.000 1.002 118 S CB -0.851 62.356 63.200 0.012 0.000 0.829 118 S HN 0.573 nan 8.310 nan 0.000 0.467 119 I N -3.034 117.409 120.570 -0.211 0.000 3.334 119 I HA 0.221 4.370 4.170 -0.034 0.000 0.282 119 I C 0.959 176.779 176.117 -0.495 0.000 1.313 119 I CA 0.802 61.873 61.300 -0.382 0.000 1.396 119 I CB -0.490 37.180 38.000 -0.550 0.000 1.054 119 I HN 0.067 nan 8.210 nan 0.000 0.495 120 F N 1.123 121.068 119.950 -0.008 0.000 2.682 120 F HA 0.406 4.913 4.527 -0.032 0.000 0.308 120 F C 1.152 176.961 175.800 0.015 0.000 1.093 120 F CA -0.563 57.438 58.000 0.002 0.000 1.244 120 F CB -0.008 38.986 39.000 -0.010 0.000 1.052 120 F HN -0.138 nan 8.300 nan 0.000 0.573 121 R N 1.111 121.694 120.500 0.139 0.000 2.298 121 R HA 0.292 4.611 4.340 -0.034 0.000 0.310 121 R C 0.437 176.782 176.300 0.074 0.000 1.068 121 R CA -0.311 55.850 56.100 0.102 0.000 0.957 121 R CB 0.608 30.950 30.300 0.070 0.000 1.003 121 R HN -0.156 nan 8.270 nan 0.000 0.454 122 R N 4.848 125.394 120.500 0.076 0.000 3.050 122 R HA 0.212 4.532 4.340 -0.034 0.000 0.275 122 R C -1.785 174.544 176.300 0.047 0.000 1.373 122 R CA -1.411 54.725 56.100 0.059 0.000 1.612 122 R CB 0.137 30.478 30.300 0.068 0.000 1.218 122 R HN 0.642 nan 8.270 nan 0.000 0.621 123 P HA 0.000 nan 4.420 nan 0.000 0.216 123 P CA 0.000 63.119 63.100 0.032 0.000 0.800 123 P CB 0.000 31.717 31.700 0.028 0.000 0.726