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 3lm1_1_G DATA FIRST_RESID 1 DATA SEQUENCE GVTFDDGAYT GIREINFEYN SETAIGGLRV TYDLNGMPFV AEDHKSFITG DATA SEQUENCE FKPVKISLEF PSEYIVEVSG YVGKVEGYTV IRSLTFKTNK QTYGPYGVTN DATA SEQUENCE GTPFSLPIEN GLIVGFKGSI GYWLDYFSIY LSL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.957 174.900 0.095 0.000 0.946 1 G CA 0.000 45.066 45.100 -0.057 0.000 0.502 2 V N 1.747 121.730 119.914 0.114 0.000 2.383 2 V HA 0.531 4.651 4.120 0.000 0.000 0.275 2 V C 1.007 177.181 176.094 0.133 0.000 1.036 2 V CA 0.024 62.429 62.300 0.176 0.000 0.889 2 V CB 0.860 32.840 31.823 0.261 0.000 0.985 2 V HN 1.107 nan 8.190 nan 0.000 0.459 3 T N 2.976 117.595 114.554 0.108 0.000 2.860 3 T HA 0.621 4.971 4.350 0.000 0.000 0.299 3 T C -0.583 174.204 174.700 0.145 0.000 1.045 3 T CA -0.256 61.875 62.100 0.053 0.000 1.071 3 T CB 0.772 69.665 68.868 0.041 0.000 0.985 3 T HN 0.637 nan 8.240 nan 0.000 0.537 4 F N -1.302 118.617 119.950 -0.052 0.000 2.626 4 F HA 0.790 5.317 4.527 0.000 0.000 0.311 4 F C -1.491 174.294 175.800 -0.025 0.000 1.088 4 F CA -1.337 56.605 58.000 -0.097 0.000 0.949 4 F CB 1.919 40.613 39.000 -0.510 0.000 1.322 4 F HN 0.553 nan 8.300 nan 0.000 0.461 5 D N 1.526 122.025 120.400 0.164 0.000 2.365 5 D HA 0.209 4.849 4.640 0.000 0.000 0.235 5 D C -0.491 175.981 176.300 0.287 0.000 1.368 5 D CA -0.232 53.862 54.000 0.157 0.000 1.001 5 D CB 1.193 42.063 40.800 0.117 0.000 1.364 5 D HN 0.593 nan 8.370 nan 0.000 0.577 6 D N 2.095 122.729 120.400 0.391 0.000 2.269 6 D HA 0.190 4.830 4.640 0.000 0.000 0.208 6 D C 1.384 177.726 176.300 0.071 0.000 0.963 6 D CA 1.513 55.742 54.000 0.381 0.000 0.864 6 D CB 0.058 41.208 40.800 0.583 0.000 0.936 6 D HN 0.762 nan 8.370 nan 0.000 0.505 7 G N 0.126 108.799 108.800 -0.211 0.000 2.660 7 G HA2 0.083 4.043 3.960 0.000 0.000 0.215 7 G HA3 0.083 4.043 3.960 0.000 0.000 0.215 7 G C -0.410 173.777 174.900 -1.187 0.000 1.345 7 G CA -0.306 44.410 45.100 -0.640 0.000 0.877 7 G HN 0.544 nan 8.290 nan 0.000 0.549 8 A N -0.875 121.301 122.820 -1.073 0.000 2.325 8 A HA 0.971 5.291 4.320 0.000 0.000 0.333 8 A C -0.616 176.363 177.584 -1.008 0.000 1.155 8 A CA -0.206 51.321 52.037 -0.851 0.000 0.814 8 A CB 1.184 19.934 19.000 -0.417 0.000 1.206 8 A HN 1.391 nan 8.150 nan 0.000 0.482 9 Y N -0.942 119.095 120.300 -0.439 0.000 3.175 9 Y HA 0.483 5.033 4.550 0.000 0.000 0.294 9 Y C 1.644 177.460 175.900 -0.140 0.000 1.750 9 Y CA 0.195 58.099 58.100 -0.327 0.000 1.054 9 Y CB 0.894 39.115 38.460 -0.399 0.000 1.465 9 Y HN 0.599 nan 8.280 nan 0.000 0.535 10 T N -2.198 112.430 114.554 0.123 0.000 3.054 10 T HA 0.635 4.985 4.350 0.000 0.000 0.255 10 T C 0.343 175.152 174.700 0.181 0.000 1.035 10 T CA 0.322 62.495 62.100 0.122 0.000 0.941 10 T CB -0.153 68.794 68.868 0.131 0.000 1.026 10 T HN 1.024 nan 8.240 nan 0.000 0.533 11 G N 0.535 109.417 108.800 0.136 0.000 2.315 11 G HA2 0.481 4.441 3.960 0.000 0.000 0.294 11 G HA3 0.481 4.441 3.960 0.000 0.000 0.294 11 G C -2.207 172.706 174.900 0.022 0.000 1.300 11 G CA -1.078 44.092 45.100 0.116 0.000 0.843 11 G HN 0.303 nan 8.290 nan 0.000 0.527 12 I N 0.344 120.916 120.570 0.002 0.000 2.465 12 I HA 0.464 4.634 4.170 0.000 0.000 0.291 12 I C 0.991 177.020 176.117 -0.148 0.000 1.014 12 I CA -0.770 60.507 61.300 -0.038 0.000 1.093 12 I CB 2.458 40.522 38.000 0.108 0.000 1.267 12 I HN 0.623 nan 8.210 nan 0.000 0.431 13 R N 2.636 122.995 120.500 -0.236 0.000 2.140 13 R HA 0.255 4.595 4.340 0.000 0.000 0.200 13 R C 0.189 176.398 176.300 -0.152 0.000 1.069 13 R CA 0.305 56.304 56.100 -0.168 0.000 1.088 13 R CB 0.683 30.867 30.300 -0.194 0.000 1.012 13 R HN 0.589 nan 8.270 nan 0.000 0.500 14 E N 0.310 120.370 120.200 -0.233 0.000 2.366 14 E HA 0.408 4.758 4.350 0.000 0.000 0.278 14 E C -1.535 174.860 176.600 -0.342 0.000 0.923 14 E CA -0.526 55.718 56.400 -0.260 0.000 0.761 14 E CB 1.990 31.558 29.700 -0.220 0.000 1.231 14 E HN -0.028 nan 8.360 nan 0.000 0.443 15 I N 3.441 123.790 120.570 -0.368 0.000 2.468 15 I HA 0.346 4.516 4.170 0.000 0.000 0.285 15 I C -1.020 174.918 176.117 -0.299 0.000 1.039 15 I CA -0.916 60.142 61.300 -0.403 0.000 1.074 15 I CB 1.644 39.293 38.000 -0.585 0.000 1.228 15 I HN 0.343 nan 8.210 nan 0.000 0.436 16 N N 7.613 126.164 118.700 -0.248 0.000 2.372 16 N HA 0.687 5.427 4.740 0.000 0.000 0.291 16 N C -1.051 174.395 175.510 -0.106 0.000 1.024 16 N CA -0.248 52.663 53.050 -0.233 0.000 0.873 16 N CB 2.357 40.706 38.487 -0.230 0.000 1.206 16 N HN 0.483 nan 8.380 nan 0.000 0.486 17 F N -1.443 118.360 119.950 -0.244 0.000 2.713 17 F HA 0.563 5.090 4.527 0.000 0.000 0.311 17 F C -0.750 174.972 175.800 -0.130 0.000 1.141 17 F CA -1.083 56.794 58.000 -0.204 0.000 0.939 17 F CB 1.259 40.149 39.000 -0.184 0.000 1.325 17 F HN 0.150 nan 8.300 nan 0.000 0.453 18 E N 0.864 121.086 120.200 0.037 0.000 2.212 18 E HA 0.565 4.915 4.350 0.000 0.000 0.270 18 E C -1.823 174.916 176.600 0.233 0.000 0.956 18 E CA -0.993 55.365 56.400 -0.069 0.000 0.825 18 E CB 2.519 31.970 29.700 -0.414 0.000 1.167 18 E HN 0.688 nan 8.360 nan 0.000 0.400 19 Y N -0.840 119.603 120.300 0.238 0.000 2.581 19 Y HA 0.509 5.059 4.550 0.000 0.000 0.337 19 Y C -1.500 174.694 175.900 0.490 0.000 1.108 19 Y CA -1.246 57.098 58.100 0.406 0.000 1.033 19 Y CB 1.452 40.139 38.460 0.378 0.000 1.318 19 Y HN 0.343 nan 8.280 nan 0.000 0.459 20 N N 1.454 120.470 118.700 0.527 0.000 2.461 20 N HA 0.193 4.933 4.740 0.000 0.000 0.284 20 N C -0.403 175.272 175.510 0.275 0.000 1.049 20 N CA -0.258 52.950 53.050 0.263 0.000 0.889 20 N CB 2.204 40.790 38.487 0.165 0.000 1.365 20 N HN 0.824 nan 8.380 nan 0.000 0.499 21 S N 2.335 118.185 115.700 0.250 0.000 2.488 21 S HA -0.116 4.354 4.470 0.000 0.000 0.246 21 S C 0.991 175.658 174.600 0.112 0.000 0.992 21 S CA 1.164 59.492 58.200 0.213 0.000 0.963 21 S CB 0.120 63.426 63.200 0.177 0.000 0.754 21 S HN 0.678 nan 8.310 nan 0.000 0.519 22 E N -0.519 119.729 120.200 0.079 0.000 2.465 22 E HA 0.036 4.386 4.350 0.000 0.000 0.209 22 E C 1.725 178.320 176.600 -0.010 0.000 0.951 22 E CA 0.854 57.272 56.400 0.030 0.000 0.997 22 E CB 0.517 30.231 29.700 0.023 0.000 1.025 22 E HN 0.640 nan 8.360 nan 0.000 0.500 23 T N -1.461 113.087 114.554 -0.010 0.000 3.066 23 T HA 0.689 5.040 4.350 0.000 0.000 0.176 23 T C 0.567 175.144 174.700 -0.206 0.000 0.826 23 T CA 0.174 62.164 62.100 -0.183 0.000 1.280 23 T CB 0.427 69.168 68.868 -0.211 0.000 2.214 23 T HN 0.063 nan 8.240 nan 0.000 0.399 24 A N -0.224 122.513 122.820 -0.137 0.000 2.524 24 A HA 0.649 4.969 4.320 0.000 0.000 0.303 24 A C -1.374 176.448 177.584 0.397 0.000 1.195 24 A CA -0.894 51.167 52.037 0.041 0.000 0.651 24 A CB 0.189 19.082 19.000 -0.179 0.000 1.323 24 A HN 0.507 nan 8.150 nan 0.000 0.479 25 I N 1.471 122.254 120.570 0.355 0.000 2.692 25 I HA 0.333 4.503 4.170 0.000 0.000 0.284 25 I C 1.224 177.500 176.117 0.265 0.000 1.159 25 I CA 1.075 62.578 61.300 0.339 0.000 1.423 25 I CB 0.137 38.259 38.000 0.203 0.000 1.380 25 I HN 0.858 nan 8.210 nan 0.000 0.580 26 G N 4.416 113.132 108.800 -0.139 0.000 3.441 26 G HA2 0.496 4.456 3.960 0.000 0.000 0.195 26 G HA3 0.496 4.456 3.960 0.000 0.000 0.195 26 G C 0.346 175.007 174.900 -0.398 0.000 1.633 26 G CA -0.027 44.660 45.100 -0.690 0.000 0.895 26 G HN 0.747 nan 8.290 nan 0.000 0.654 27 G N -1.035 107.473 108.800 -0.486 0.000 2.636 27 G HA2 0.474 4.434 3.960 0.000 0.000 0.246 27 G HA3 0.474 4.434 3.960 0.000 0.000 0.246 27 G C -1.105 173.688 174.900 -0.179 0.000 1.216 27 G CA 0.091 45.029 45.100 -0.270 0.000 0.854 27 G HN 0.879 nan 8.290 nan 0.000 0.572 28 L N -0.328 120.781 121.223 -0.190 0.000 2.445 28 L HA 0.869 5.210 4.340 0.000 0.000 0.262 28 L C -0.606 176.129 176.870 -0.226 0.000 0.974 28 L CA -0.995 53.733 54.840 -0.186 0.000 0.822 28 L CB 2.432 44.338 42.059 -0.255 0.000 1.339 28 L HN 0.681 nan 8.230 nan 0.000 0.409 29 R N 3.399 123.761 120.500 -0.229 0.000 2.510 29 R HA 0.789 5.129 4.340 0.000 0.000 0.287 29 R C -2.284 173.843 176.300 -0.288 0.000 1.084 29 R CA -0.440 55.503 56.100 -0.262 0.000 0.934 29 R CB 1.905 32.053 30.300 -0.254 0.000 1.201 29 R HN 0.464 nan 8.270 nan 0.000 0.431 30 V N 3.456 123.186 119.914 -0.307 0.000 2.555 30 V HA 0.539 4.659 4.120 0.000 0.000 0.302 30 V C -0.375 175.396 176.094 -0.538 0.000 1.038 30 V CA -0.678 61.323 62.300 -0.498 0.000 0.887 30 V CB 2.182 33.583 31.823 -0.704 0.000 0.991 30 V HN 0.853 nan 8.190 nan 0.000 0.434 31 T N 4.828 119.078 114.554 -0.506 0.000 2.770 31 T HA 0.584 4.935 4.350 0.000 0.000 0.297 31 T C -0.674 173.758 174.700 -0.447 0.000 0.997 31 T CA -0.074 61.810 62.100 -0.360 0.000 0.949 31 T CB 0.162 68.887 68.868 -0.239 0.000 0.941 31 T HN 0.413 nan 8.240 nan 0.000 0.457 32 Y N 1.374 121.529 120.300 -0.242 0.000 2.480 32 Y HA 0.478 5.028 4.550 0.000 0.000 0.323 32 Y C 0.741 176.483 175.900 -0.263 0.000 1.267 32 Y CA -1.205 56.706 58.100 -0.315 0.000 1.336 32 Y CB 0.785 38.841 38.460 -0.674 0.000 1.361 32 Y HN 0.535 nan 8.280 nan 0.000 0.518 33 D N 0.440 120.752 120.400 -0.147 0.000 2.168 33 D HA 0.419 5.059 4.640 0.000 0.000 0.246 33 D C -1.756 174.555 176.300 0.018 0.000 1.050 33 D CA -0.449 53.406 54.000 -0.241 0.000 0.857 33 D CB 1.064 41.360 40.800 -0.840 0.000 1.169 33 D HN 0.349 nan 8.370 nan 0.000 0.453 34 L N 3.861 125.146 121.223 0.103 0.000 2.401 34 L HA 0.446 4.786 4.340 0.000 0.000 0.263 34 L C -0.762 176.181 176.870 0.121 0.000 1.004 34 L CA -0.278 54.650 54.840 0.146 0.000 0.881 34 L CB 0.022 42.209 42.059 0.214 0.000 1.219 34 L HN 0.711 nan 8.230 nan 0.000 0.441 35 N N 3.873 122.641 118.700 0.114 0.000 2.727 35 N HA -0.186 4.554 4.740 0.000 0.000 0.249 35 N C 0.936 176.527 175.510 0.134 0.000 1.048 35 N CA 0.885 54.004 53.050 0.114 0.000 0.714 35 N CB -1.075 37.459 38.487 0.079 0.000 0.959 35 N HN 1.184 nan 8.380 nan 0.000 0.544 36 G N -2.371 106.541 108.800 0.187 0.000 2.195 36 G HA2 -0.299 3.661 3.960 0.000 0.000 0.246 36 G HA3 -0.299 3.661 3.960 0.000 0.000 0.246 36 G C -0.071 174.921 174.900 0.152 0.000 0.984 36 G CA 0.513 45.733 45.100 0.199 0.000 0.633 36 G HN 0.290 nan 8.290 nan 0.000 0.525 37 M N 1.256 120.927 119.600 0.119 0.000 2.464 37 M HA 0.450 4.930 4.480 0.000 0.000 0.308 37 M C -2.516 173.832 176.300 0.081 0.000 1.127 37 M CA -2.691 52.665 55.300 0.093 0.000 0.913 37 M CB 1.767 34.421 32.600 0.091 0.000 1.689 37 M HN -0.053 nan 8.290 nan 0.000 0.445 38 P HA 0.188 nan 4.420 nan 0.000 0.269 38 P C -1.193 176.162 177.300 0.091 0.000 1.215 38 P CA -0.003 63.110 63.100 0.021 0.000 0.780 38 P CB 0.526 32.210 31.700 -0.028 0.000 0.898 39 F N 2.718 122.637 119.950 -0.053 0.000 2.659 39 F HA 0.260 4.787 4.527 0.000 0.000 0.342 39 F C -0.970 174.789 175.800 -0.068 0.000 1.168 39 F CA -0.986 57.003 58.000 -0.018 0.000 1.003 39 F CB 1.084 40.117 39.000 0.055 0.000 1.267 39 F HN -0.063 nan 8.300 nan 0.000 0.463 40 V N 6.859 126.595 119.914 -0.296 0.000 2.405 40 V HA 0.512 4.632 4.120 0.000 0.000 0.264 40 V C 0.831 176.829 176.094 -0.160 0.000 1.048 40 V CA -0.016 62.159 62.300 -0.207 0.000 0.966 40 V CB 0.071 31.755 31.823 -0.231 0.000 1.015 40 V HN 0.899 nan 8.190 nan 0.000 0.477 41 A N 4.363 127.232 122.820 0.082 0.000 2.280 41 A HA 0.402 4.723 4.320 0.000 0.000 0.268 41 A C 0.488 178.073 177.584 0.002 0.000 1.111 41 A CA -0.438 51.744 52.037 0.242 0.000 0.814 41 A CB 0.240 19.501 19.000 0.434 0.000 1.093 41 A HN 0.867 nan 8.150 nan 0.000 0.498 42 E N -0.099 120.108 120.200 0.010 0.000 2.415 42 E HA 0.021 4.371 4.350 0.000 0.000 0.262 42 E C -0.879 175.369 176.600 -0.587 0.000 1.038 42 E CA -0.246 56.031 56.400 -0.204 0.000 0.921 42 E CB 0.429 30.082 29.700 -0.079 0.000 0.950 42 E HN 0.514 nan 8.360 nan 0.000 0.438 43 D N 2.605 122.729 120.400 -0.461 0.000 2.317 43 D HA 0.044 4.684 4.640 0.000 0.000 0.252 43 D C -1.018 174.947 176.300 -0.558 0.000 1.174 43 D CA -0.168 53.548 54.000 -0.474 0.000 0.866 43 D CB 0.355 40.998 40.800 -0.260 0.000 1.127 43 D HN 0.369 nan 8.370 nan 0.000 0.467 44 H N 4.127 123.046 119.070 -0.251 0.000 2.741 44 H HA 0.251 4.807 4.556 0.000 0.000 0.282 44 H C 0.132 175.322 175.328 -0.230 0.000 1.122 44 H CA -0.313 55.560 56.048 -0.292 0.000 1.293 44 H CB 0.402 29.765 29.762 -0.666 0.000 1.415 44 H HN 0.224 nan 8.280 nan 0.000 0.472 45 K N 1.285 121.648 120.400 -0.062 0.000 2.118 45 K HA 0.245 4.565 4.320 0.000 0.000 0.264 45 K C 0.719 177.296 176.600 -0.039 0.000 1.000 45 K CA -0.541 55.708 56.287 -0.065 0.000 0.929 45 K CB 1.563 34.042 32.500 -0.034 0.000 1.021 45 K HN 0.371 nan 8.250 nan 0.000 0.463 46 S N 1.056 116.699 115.700 -0.095 0.000 2.603 46 S HA 0.152 4.622 4.470 0.000 0.000 0.268 46 S C 0.874 175.514 174.600 0.066 0.000 1.317 46 S CA -0.537 57.593 58.200 -0.117 0.000 1.012 46 S CB 0.220 63.330 63.200 -0.150 0.000 0.926 46 S HN 0.559 nan 8.310 nan 0.000 0.539 47 F N 1.313 121.139 119.950 -0.207 0.000 2.502 47 F HA 0.141 4.668 4.527 0.000 0.000 0.298 47 F C 1.025 176.600 175.800 -0.374 0.000 1.111 47 F CA -0.154 57.687 58.000 -0.265 0.000 1.445 47 F CB 0.007 38.835 39.000 -0.285 0.000 1.081 47 F HN 0.534 nan 8.300 nan 0.000 0.558 48 I N -3.005 117.443 120.570 -0.202 0.000 3.445 48 I HA 0.586 4.756 4.170 0.000 0.000 0.303 48 I C 0.073 176.199 176.117 0.015 0.000 1.129 48 I CA -0.779 60.383 61.300 -0.231 0.000 0.989 48 I CB 1.762 39.455 38.000 -0.512 0.000 1.314 48 I HN -0.254 nan 8.210 nan 0.000 0.488 49 T N -2.694 111.821 114.554 -0.064 0.000 2.718 49 T HA 0.696 5.046 4.350 0.000 0.000 0.267 49 T C 0.750 175.322 174.700 -0.213 0.000 0.957 49 T CA -0.361 61.737 62.100 -0.002 0.000 1.025 49 T CB 0.847 69.700 68.868 -0.025 0.000 1.355 49 T HN 1.962 nan 8.240 nan 0.000 0.572 50 G N -0.136 108.579 108.800 -0.142 0.000 2.132 50 G HA2 -0.134 3.826 3.960 0.000 0.000 0.234 50 G HA3 -0.134 3.826 3.960 0.000 0.000 0.234 50 G C -0.218 174.506 174.900 -0.294 0.000 0.989 50 G CA -0.117 44.851 45.100 -0.221 0.000 0.676 50 G HN 0.629 nan 8.290 nan 0.000 0.522 51 F N 0.164 120.078 119.950 -0.060 0.000 2.411 51 F HA 0.679 5.206 4.527 0.000 0.000 0.324 51 F C 1.011 176.683 175.800 -0.213 0.000 1.086 51 F CA -0.543 57.392 58.000 -0.108 0.000 1.028 51 F CB 1.012 39.970 39.000 -0.069 0.000 1.284 51 F HN -0.171 nan 8.300 nan 0.000 0.501 52 K N 1.800 122.089 120.400 -0.186 0.000 2.265 52 K HA 0.408 4.728 4.320 0.000 0.000 0.267 52 K C -2.681 173.674 176.600 -0.407 0.000 0.994 52 K CA -1.697 54.355 56.287 -0.393 0.000 0.860 52 K CB 1.646 33.713 32.500 -0.721 0.000 1.099 52 K HN 0.148 nan 8.250 nan 0.000 0.448 53 P HA 0.219 nan 4.420 nan 0.000 0.282 53 P C -1.369 175.783 177.300 -0.246 0.000 1.259 53 P CA -0.689 62.273 63.100 -0.230 0.000 0.826 53 P CB 1.195 32.789 31.700 -0.177 0.000 1.064 54 V N 2.206 121.852 119.914 -0.447 0.000 2.686 54 V HA 0.442 4.562 4.120 0.000 0.000 0.306 54 V C -1.440 174.320 176.094 -0.557 0.000 1.065 54 V CA -0.693 61.273 62.300 -0.556 0.000 0.894 54 V CB 1.666 32.851 31.823 -1.063 0.000 1.004 54 V HN 0.356 nan 8.190 nan 0.000 0.424 55 K N 7.337 127.518 120.400 -0.364 0.000 2.394 55 K HA 0.602 4.922 4.320 0.000 0.000 0.260 55 K C -1.157 175.269 176.600 -0.289 0.000 0.967 55 K CA -0.438 55.667 56.287 -0.303 0.000 0.855 55 K CB 2.104 34.479 32.500 -0.208 0.000 1.101 55 K HN 0.612 nan 8.250 nan 0.000 0.433 56 I N 2.332 122.685 120.570 -0.361 0.000 2.330 56 I HA 0.137 4.307 4.170 0.000 0.000 0.286 56 I C -0.317 175.577 176.117 -0.373 0.000 1.025 56 I CA -0.419 60.597 61.300 -0.472 0.000 1.197 56 I CB 1.597 39.184 38.000 -0.688 0.000 1.358 56 I HN 0.428 nan 8.210 nan 0.000 0.467 57 S N 7.517 123.064 115.700 -0.254 0.000 2.420 57 S HA 0.523 4.993 4.470 0.000 0.000 0.313 57 S C -0.096 174.453 174.600 -0.085 0.000 1.079 57 S CA -0.603 57.508 58.200 -0.148 0.000 1.104 57 S CB 0.595 63.746 63.200 -0.082 0.000 0.969 57 S HN 0.366 nan 8.310 nan 0.000 0.471 58 L N 2.920 124.108 121.223 -0.060 0.000 2.350 58 L HA 0.348 4.688 4.340 0.000 0.000 0.275 58 L C 0.717 177.654 176.870 0.112 0.000 1.099 58 L CA -0.457 54.412 54.840 0.049 0.000 0.808 58 L CB 0.654 42.762 42.059 0.080 0.000 1.149 58 L HN 0.568 nan 8.230 nan 0.000 0.442 59 E N 2.917 123.194 120.200 0.128 0.000 1.852 59 E HA 0.006 4.356 4.350 0.000 0.000 0.276 59 E C 0.294 177.004 176.600 0.182 0.000 1.163 59 E CA -0.305 56.172 56.400 0.128 0.000 1.117 59 E CB 0.119 29.871 29.700 0.087 0.000 1.124 59 E HN 0.380 nan 8.360 nan 0.000 0.458 60 F N 4.307 124.295 119.950 0.064 0.000 2.720 60 F HA -0.339 4.188 4.527 0.000 0.000 0.317 60 F C -1.005 174.867 175.800 0.121 0.000 1.538 60 F CA 1.442 59.498 58.000 0.092 0.000 1.274 60 F CB -1.703 37.342 39.000 0.075 0.000 0.820 60 F HN 0.290 nan 8.300 nan 0.000 0.664 61 P HA -0.402 nan 4.420 nan 0.000 0.250 61 P C 1.858 179.045 177.300 -0.189 0.000 0.758 61 P CA 3.616 66.301 63.100 -0.691 0.000 1.066 61 P CB -0.844 30.640 31.700 -0.360 0.000 0.792 62 S N -1.131 114.540 115.700 -0.049 0.000 2.370 62 S HA -0.196 4.274 4.470 0.000 0.000 0.226 62 S C 0.919 175.574 174.600 0.092 0.000 1.033 62 S CA 1.264 59.496 58.200 0.054 0.000 1.011 62 S CB -0.819 62.394 63.200 0.022 0.000 0.852 62 S HN 0.397 nan 8.310 nan 0.000 0.457 63 E N 0.491 120.741 120.200 0.082 0.000 2.197 63 E HA 0.499 4.849 4.350 0.000 0.000 0.281 63 E C -1.311 175.378 176.600 0.149 0.000 0.995 63 E CA -0.992 55.414 56.400 0.009 0.000 0.808 63 E CB 0.822 30.558 29.700 0.060 0.000 1.093 63 E HN 0.605 nan 8.360 nan 0.000 0.394 64 Y N 1.219 121.617 120.300 0.163 0.000 2.609 64 Y HA 0.470 5.020 4.550 0.000 0.000 0.336 64 Y C -0.832 175.187 175.900 0.199 0.000 1.129 64 Y CA -1.362 56.855 58.100 0.195 0.000 1.040 64 Y CB 0.389 38.959 38.460 0.184 0.000 1.310 64 Y HN 0.282 nan 8.280 nan 0.000 0.460 65 I N 2.671 123.476 120.570 0.392 0.000 2.556 65 I HA 0.157 4.327 4.170 0.000 0.000 0.284 65 I C 0.982 177.319 176.117 0.366 0.000 1.114 65 I CA -0.266 61.246 61.300 0.353 0.000 1.418 65 I CB 1.272 39.520 38.000 0.413 0.000 1.394 65 I HN 0.784 nan 8.210 nan 0.000 0.552 66 V N 1.621 121.693 119.914 0.265 0.000 3.605 66 V HA 0.374 4.494 4.120 0.000 0.000 0.284 66 V C 0.242 176.442 176.094 0.177 0.000 1.386 66 V CA 0.188 62.629 62.300 0.234 0.000 1.053 66 V CB -0.072 31.856 31.823 0.175 0.000 0.857 66 V HN 0.878 nan 8.190 nan 0.000 0.436 67 E N -0.105 120.203 120.200 0.181 0.000 2.388 67 E HA 0.561 4.911 4.350 0.000 0.000 0.289 67 E C -2.137 174.536 176.600 0.122 0.000 0.944 67 E CA -0.510 55.969 56.400 0.132 0.000 0.792 67 E CB 2.719 32.463 29.700 0.073 0.000 1.239 67 E HN 0.044 nan 8.360 nan 0.000 0.412 68 V N 3.334 123.307 119.914 0.098 0.000 2.495 68 V HA 0.715 4.835 4.120 0.000 0.000 0.298 68 V C -0.280 175.768 176.094 -0.076 0.000 1.031 68 V CA -0.156 62.139 62.300 -0.007 0.000 0.871 68 V CB 1.399 33.334 31.823 0.185 0.000 0.988 68 V HN 0.785 nan 8.190 nan 0.000 0.432 69 S N 2.694 118.211 115.700 -0.306 0.000 2.671 69 S HA 1.036 5.506 4.470 0.000 0.000 0.277 69 S C -0.324 173.769 174.600 -0.845 0.000 1.165 69 S CA -0.097 57.725 58.200 -0.630 0.000 0.822 69 S CB 2.256 65.208 63.200 -0.414 0.000 1.150 69 S HN 1.632 nan 8.310 nan 0.000 0.479 70 G N -0.507 107.550 108.800 -1.238 0.000 2.336 70 G HA2 0.461 4.422 3.960 0.000 0.000 0.286 70 G HA3 0.461 4.422 3.960 0.000 0.000 0.286 70 G C -2.593 172.002 174.900 -0.509 0.000 1.269 70 G CA -0.664 44.069 45.100 -0.611 0.000 0.873 70 G HN 0.714 nan 8.290 nan 0.000 0.494 71 Y N -1.295 119.049 120.300 0.072 0.000 2.512 71 Y HA 0.676 5.227 4.550 0.000 0.000 0.348 71 Y C -0.019 176.076 175.900 0.326 0.000 0.990 71 Y CA -0.762 57.454 58.100 0.193 0.000 1.033 71 Y CB 2.758 41.268 38.460 0.083 0.000 1.259 71 Y HN 0.377 nan 8.280 nan 0.000 0.461 72 V N 2.173 122.327 119.914 0.400 0.000 2.487 72 V HA 0.943 5.063 4.120 0.000 0.000 0.298 72 V C -0.062 176.154 176.094 0.202 0.000 1.028 72 V CA -0.368 62.090 62.300 0.264 0.000 0.860 72 V CB 1.371 33.295 31.823 0.168 0.000 0.991 72 V HN 0.935 nan 8.190 nan 0.000 0.427 73 G N 3.602 112.493 108.800 0.152 0.000 2.600 73 G HA2 0.516 4.476 3.960 0.000 0.000 0.293 73 G HA3 0.516 4.476 3.960 0.000 0.000 0.293 73 G C -1.631 173.310 174.900 0.069 0.000 1.408 73 G CA -0.895 44.267 45.100 0.103 0.000 0.782 73 G HN 0.504 nan 8.290 nan 0.000 0.482 74 K N -0.268 120.158 120.400 0.043 0.000 2.172 74 K HA 0.604 4.924 4.320 0.000 0.000 0.276 74 K C -0.943 175.645 176.600 -0.020 0.000 1.013 74 K CA -0.503 55.804 56.287 0.033 0.000 0.913 74 K CB 2.142 34.658 32.500 0.027 0.000 1.055 74 K HN 0.170 nan 8.250 nan 0.000 0.461 75 V N 3.627 123.522 119.914 -0.033 0.000 2.482 75 V HA 0.091 4.211 4.120 0.000 0.000 0.295 75 V C -0.135 175.991 176.094 0.055 0.000 1.026 75 V CA -0.661 61.536 62.300 -0.171 0.000 0.856 75 V CB 1.359 32.774 31.823 -0.679 0.000 1.001 75 V HN 0.878 nan 8.190 nan 0.000 0.424 76 E N 3.530 123.782 120.200 0.087 0.000 2.586 76 E HA -0.292 4.058 4.350 0.000 0.000 0.259 76 E C 1.279 177.965 176.600 0.143 0.000 1.107 76 E CA 1.143 57.659 56.400 0.193 0.000 0.754 76 E CB -1.378 28.550 29.700 0.381 0.000 1.335 76 E HN 1.680 nan 8.360 nan 0.000 0.411 77 G N -1.200 107.623 108.800 0.037 0.000 2.199 77 G HA2 -0.365 3.595 3.960 0.000 0.000 0.254 77 G HA3 -0.365 3.595 3.960 0.000 0.000 0.254 77 G C -0.064 174.734 174.900 -0.170 0.000 0.982 77 G CA 0.509 45.547 45.100 -0.104 0.000 0.632 77 G HN 0.271 nan 8.290 nan 0.000 0.529 78 Y N 1.362 121.713 120.300 0.086 0.000 2.330 78 Y HA 0.565 5.115 4.550 0.000 0.000 0.336 78 Y C 1.009 176.970 175.900 0.101 0.000 1.036 78 Y CA -0.263 57.906 58.100 0.116 0.000 1.125 78 Y CB 1.580 40.158 38.460 0.196 0.000 1.194 78 Y HN 0.008 nan 8.280 nan 0.000 0.469 79 T N 4.891 119.586 114.554 0.234 0.000 2.752 79 T HA 0.459 4.809 4.350 0.000 0.000 0.295 79 T C -0.146 174.682 174.700 0.214 0.000 0.923 79 T CA -0.394 61.809 62.100 0.172 0.000 1.112 79 T CB -0.438 68.503 68.868 0.122 0.000 0.884 79 T HN 0.542 nan 8.240 nan 0.000 0.525 80 V N 1.174 121.201 119.914 0.189 0.000 3.182 80 V HA 0.715 4.835 4.120 0.000 0.000 0.308 80 V C -0.734 175.477 176.094 0.194 0.000 1.240 80 V CA -1.551 60.877 62.300 0.213 0.000 1.063 80 V CB 1.563 33.545 31.823 0.266 0.000 1.076 80 V HN 0.542 nan 8.190 nan 0.000 0.446 81 I N 2.266 122.973 120.570 0.227 0.000 2.363 81 I HA 0.442 4.612 4.170 0.000 0.000 0.292 81 I C 1.524 177.785 176.117 0.241 0.000 1.075 81 I CA 0.405 61.866 61.300 0.268 0.000 1.333 81 I CB 0.808 38.996 38.000 0.314 0.000 1.415 81 I HN 0.612 nan 8.210 nan 0.000 0.502 82 R N 2.477 123.120 120.500 0.238 0.000 2.223 82 R HA 0.238 4.578 4.340 0.000 0.000 0.198 82 R C 0.484 176.912 176.300 0.213 0.000 0.984 82 R CA 0.234 56.441 56.100 0.178 0.000 1.018 82 R CB 0.319 30.691 30.300 0.119 0.000 0.945 82 R HN 0.582 nan 8.270 nan 0.000 0.479 83 S N -0.055 115.802 115.700 0.262 0.000 2.556 83 S HA 0.616 5.086 4.470 0.000 0.000 0.271 83 S C -1.644 173.063 174.600 0.178 0.000 1.135 83 S CA -0.699 57.633 58.200 0.220 0.000 0.858 83 S CB 1.320 64.643 63.200 0.204 0.000 1.114 83 S HN 0.045 nan 8.310 nan 0.000 0.468 84 L N 2.022 123.310 121.223 0.110 0.000 2.434 84 L HA 0.659 4.999 4.340 0.000 0.000 0.260 84 L C -1.022 175.845 176.870 -0.005 0.000 0.983 84 L CA -0.584 54.225 54.840 -0.052 0.000 0.820 84 L CB 2.768 44.678 42.059 -0.248 0.000 1.361 84 L HN 0.638 nan 8.230 nan 0.000 0.410 85 T N 1.828 116.255 114.554 -0.212 0.000 3.011 85 T HA 0.531 4.881 4.350 0.000 0.000 0.303 85 T C -1.095 173.482 174.700 -0.205 0.000 0.997 85 T CA -0.343 61.712 62.100 -0.076 0.000 1.007 85 T CB 0.868 69.682 68.868 -0.090 0.000 1.017 85 T HN 0.123 nan 8.240 nan 0.000 0.443 86 F N 2.872 122.968 119.950 0.244 0.000 2.375 86 F HA 0.493 5.020 4.527 0.000 0.000 0.361 86 F C 0.525 176.492 175.800 0.278 0.000 1.117 86 F CA -0.916 57.242 58.000 0.262 0.000 1.037 86 F CB 1.382 40.559 39.000 0.296 0.000 1.192 86 F HN 0.218 nan 8.300 nan 0.000 0.452 87 K N 3.130 123.712 120.400 0.303 0.000 2.213 87 K HA 0.502 4.822 4.320 0.000 0.000 0.270 87 K C -0.094 176.632 176.600 0.210 0.000 1.002 87 K CA -0.357 56.047 56.287 0.195 0.000 0.868 87 K CB 1.102 33.657 32.500 0.091 0.000 1.093 87 K HN 0.752 nan 8.250 nan 0.000 0.454 88 T N -0.169 114.484 114.554 0.165 0.000 2.922 88 T HA 0.178 4.528 4.350 0.000 0.000 0.281 88 T C 1.147 175.824 174.700 -0.038 0.000 1.005 88 T CA -0.717 61.439 62.100 0.093 0.000 0.982 88 T CB 0.850 69.806 68.868 0.147 0.000 1.158 88 T HN 0.681 nan 8.240 nan 0.000 0.566 89 N N 0.301 118.878 118.700 -0.204 0.000 2.512 89 N HA -0.055 4.685 4.740 0.000 0.000 0.183 89 N C 1.008 176.441 175.510 -0.128 0.000 1.073 89 N CA 0.468 53.391 53.050 -0.211 0.000 0.911 89 N CB -0.121 38.102 38.487 -0.440 0.000 0.964 89 N HN 0.436 nan 8.380 nan 0.000 0.447 90 K N -0.068 120.271 120.400 -0.101 0.000 2.287 90 K HA 0.120 4.440 4.320 0.000 0.000 0.199 90 K C 0.970 177.527 176.600 -0.072 0.000 1.061 90 K CA 0.592 56.841 56.287 -0.064 0.000 0.976 90 K CB 0.588 33.067 32.500 -0.035 0.000 0.898 90 K HN 0.643 nan 8.250 nan 0.000 0.492 91 Q N -1.123 118.618 119.800 -0.097 0.000 2.782 91 Q HA 0.329 4.670 4.340 0.000 0.000 0.308 91 Q C -1.374 174.486 176.000 -0.234 0.000 0.883 91 Q CA -0.766 54.927 55.803 -0.183 0.000 0.755 91 Q CB 1.167 29.741 28.738 -0.274 0.000 1.454 91 Q HN -0.210 nan 8.270 nan 0.000 0.452 92 T N 1.427 115.812 114.554 -0.281 0.000 2.779 92 T HA 0.447 4.797 4.350 0.000 0.000 0.280 92 T C -1.474 173.029 174.700 -0.329 0.000 0.987 92 T CA -0.276 61.706 62.100 -0.196 0.000 0.966 92 T CB 0.247 69.061 68.868 -0.091 0.000 0.933 92 T HN 0.362 nan 8.240 nan 0.000 0.442 93 Y N 2.440 122.835 120.300 0.158 0.000 2.714 93 Y HA 0.410 4.960 4.550 0.000 0.000 0.333 93 Y C 1.573 177.517 175.900 0.073 0.000 1.220 93 Y CA -0.690 57.551 58.100 0.236 0.000 1.513 93 Y CB -0.259 38.461 38.460 0.432 0.000 1.435 93 Y HN 0.912 nan 8.280 nan 0.000 0.489 94 G N 3.639 112.373 108.800 -0.109 0.000 3.377 94 G HA2 -0.118 3.842 3.960 0.000 0.000 0.230 94 G HA3 -0.118 3.842 3.960 0.000 0.000 0.230 94 G C -2.494 172.079 174.900 -0.546 0.000 1.240 94 G CA -1.003 43.926 45.100 -0.285 0.000 0.860 94 G HN 0.322 nan 8.290 nan 0.000 0.585 95 P HA 0.119 nan 4.420 nan 0.000 0.264 95 P C -0.941 176.061 177.300 -0.497 0.000 1.183 95 P CA 0.711 63.638 63.100 -0.288 0.000 0.763 95 P CB 0.157 31.770 31.700 -0.146 0.000 0.807 96 Y N 2.081 122.342 120.300 -0.065 0.000 2.361 96 Y HA 0.607 5.157 4.550 0.000 0.000 0.337 96 Y C 1.092 176.894 175.900 -0.164 0.000 0.965 96 Y CA 0.003 57.904 58.100 -0.331 0.000 1.091 96 Y CB 2.084 40.366 38.460 -0.295 0.000 1.182 96 Y HN 0.783 nan 8.280 nan 0.000 0.450 97 G N 0.486 109.285 108.800 -0.002 0.000 2.384 97 G HA2 -0.055 3.905 3.960 0.000 0.000 0.204 97 G HA3 -0.055 3.905 3.960 0.000 0.000 0.204 97 G C -1.879 173.099 174.900 0.130 0.000 1.237 97 G CA -0.909 44.330 45.100 0.232 0.000 1.060 97 G HN 0.545 nan 8.290 nan 0.000 0.514 98 V N 1.552 121.528 119.914 0.103 0.000 2.333 98 V HA 0.504 4.624 4.120 0.000 0.000 0.274 98 V C 1.252 177.295 176.094 -0.086 0.000 1.028 98 V CA 0.497 62.801 62.300 0.007 0.000 0.851 98 V CB 0.899 32.724 31.823 0.002 0.000 1.000 98 V HN 1.419 nan 8.190 nan 0.000 0.456 99 T N 1.017 115.434 114.554 -0.228 0.000 3.820 99 T HA 0.260 4.611 4.350 0.000 0.000 0.224 99 T C 0.225 174.292 174.700 -1.055 0.000 0.869 99 T CA -0.421 61.291 62.100 -0.648 0.000 0.932 99 T CB -0.886 67.689 68.868 -0.489 0.000 1.259 99 T HN 0.505 nan 8.240 nan 0.000 0.676 100 N N 0.541 118.884 118.700 -0.596 0.000 2.240 100 N HA 0.729 5.469 4.740 0.000 0.000 0.302 100 N C 0.483 175.987 175.510 -0.010 0.000 1.106 100 N CA 0.190 53.039 53.050 -0.335 0.000 0.778 100 N CB 2.155 40.553 38.487 -0.147 0.000 1.431 100 N HN 0.605 nan 8.380 nan 0.000 0.479 101 G N 0.092 108.976 108.800 0.140 0.000 2.358 101 G HA2 -0.177 3.783 3.960 0.000 0.000 0.198 101 G HA3 -0.177 3.783 3.960 0.000 0.000 0.198 101 G C -1.193 173.904 174.900 0.329 0.000 1.220 101 G CA -0.686 44.554 45.100 0.232 0.000 1.187 101 G HN 0.502 nan 8.290 nan 0.000 0.544 102 T N 4.005 118.709 114.554 0.251 0.000 2.767 102 T HA 0.639 4.989 4.350 0.000 0.000 0.288 102 T C -2.471 172.239 174.700 0.016 0.000 0.963 102 T CA -0.485 61.697 62.100 0.136 0.000 1.019 102 T CB 1.825 70.749 68.868 0.094 0.000 0.923 102 T HN 0.438 nan 8.240 nan 0.000 0.468 103 P HA 0.552 nan 4.420 nan 0.000 0.281 103 P C -1.006 176.200 177.300 -0.157 0.000 1.249 103 P CA -0.630 62.134 63.100 -0.559 0.000 0.810 103 P CB 0.461 31.807 31.700 -0.590 0.000 1.008 104 F N -1.485 118.301 119.950 -0.273 0.000 2.645 104 F HA 0.825 5.352 4.527 0.000 0.000 0.310 104 F C -1.301 174.429 175.800 -0.117 0.000 1.102 104 F CA -0.981 56.932 58.000 -0.145 0.000 0.952 104 F CB 1.441 40.382 39.000 -0.098 0.000 1.326 104 F HN 0.403 nan 8.300 nan 0.000 0.456 105 S N 2.175 117.903 115.700 0.048 0.000 2.543 105 S HA 0.679 5.149 4.470 0.000 0.000 0.274 105 S C -2.194 172.465 174.600 0.098 0.000 1.149 105 S CA -0.750 57.425 58.200 -0.043 0.000 0.866 105 S CB 1.676 64.807 63.200 -0.115 0.000 1.111 105 S HN 1.449 nan 8.310 nan 0.000 0.457 106 L N 2.055 123.344 121.223 0.109 0.000 2.433 106 L HA 0.636 4.976 4.340 0.000 0.000 0.256 106 L C -3.056 173.868 176.870 0.090 0.000 1.063 106 L CA -1.521 53.386 54.840 0.110 0.000 0.922 106 L CB 1.129 43.282 42.059 0.156 0.000 1.238 106 L HN 0.467 nan 8.230 nan 0.000 0.466 107 P HA 0.401 nan 4.420 nan 0.000 0.284 107 P C -0.885 176.460 177.300 0.074 0.000 1.253 107 P CA 0.023 63.160 63.100 0.063 0.000 0.800 107 P CB 1.076 32.799 31.700 0.039 0.000 0.961 108 I N 2.141 122.768 120.570 0.096 0.000 2.382 108 I HA 0.237 4.407 4.170 0.000 0.000 0.285 108 I C 1.390 177.563 176.117 0.093 0.000 1.007 108 I CA -0.262 61.096 61.300 0.095 0.000 1.142 108 I CB 1.763 39.837 38.000 0.123 0.000 1.289 108 I HN 0.420 nan 8.210 nan 0.000 0.453 109 E N 4.138 124.378 120.200 0.067 0.000 2.112 109 E HA -0.060 4.290 4.350 0.000 0.000 0.190 109 E C 0.175 176.812 176.600 0.061 0.000 0.979 109 E CA 0.798 57.234 56.400 0.060 0.000 0.814 109 E CB 0.423 30.147 29.700 0.041 0.000 0.762 109 E HN 0.612 nan 8.360 nan 0.000 0.460 110 N N -1.164 117.565 118.700 0.048 0.000 2.493 110 N HA 0.421 5.161 4.740 0.000 0.000 0.279 110 N C -1.189 174.334 175.510 0.022 0.000 1.082 110 N CA 0.516 53.585 53.050 0.031 0.000 0.963 110 N CB 1.979 40.478 38.487 0.019 0.000 1.627 110 N HN 0.228 nan 8.380 nan 0.000 0.499 111 G N 0.750 109.552 108.800 0.002 0.000 2.355 111 G HA2 0.188 4.148 3.960 0.000 0.000 0.619 111 G HA3 0.188 4.148 3.960 0.000 0.000 0.619 111 G C -2.168 172.736 174.900 0.006 0.000 1.337 111 G CA -0.847 44.255 45.100 0.003 0.000 0.993 111 G HN 0.531 nan 8.290 nan 0.000 0.599 112 L N -0.286 120.951 121.223 0.024 0.000 2.393 112 L HA 0.624 4.964 4.340 0.000 0.000 0.260 112 L C 0.223 177.150 176.870 0.096 0.000 1.002 112 L CA -1.078 53.797 54.840 0.059 0.000 0.818 112 L CB 2.340 44.421 42.059 0.037 0.000 1.369 112 L HN 0.557 nan 8.230 nan 0.000 0.412 113 I N 2.424 123.075 120.570 0.135 0.000 2.416 113 I HA 0.085 4.256 4.170 0.000 0.000 0.288 113 I C 0.747 176.946 176.117 0.136 0.000 1.051 113 I CA -0.108 61.255 61.300 0.104 0.000 1.375 113 I CB 1.252 39.315 38.000 0.105 0.000 1.407 113 I HN 0.449 nan 8.210 nan 0.000 0.516 114 V N 2.322 122.307 119.914 0.118 0.000 3.252 114 V HA 0.676 4.796 4.120 0.000 0.000 0.320 114 V C 0.292 176.431 176.094 0.075 0.000 1.459 114 V CA -0.053 62.330 62.300 0.138 0.000 1.095 114 V CB 0.039 31.911 31.823 0.081 0.000 0.997 114 V HN 0.872 nan 8.190 nan 0.000 0.469 115 G N -0.244 108.608 108.800 0.088 0.000 2.411 115 G HA2 0.564 4.524 3.960 0.000 0.000 0.295 115 G HA3 0.564 4.524 3.960 0.000 0.000 0.295 115 G C -1.880 173.113 174.900 0.154 0.000 1.542 115 G CA -0.569 44.552 45.100 0.035 0.000 0.814 115 G HN 0.075 nan 8.290 nan 0.000 0.557 116 F N 0.460 120.711 119.950 0.501 0.000 2.577 116 F HA 0.812 5.339 4.527 0.000 0.000 0.318 116 F C 0.423 176.514 175.800 0.486 0.000 1.065 116 F CA -0.636 57.695 58.000 0.552 0.000 0.929 116 F CB 3.025 42.354 39.000 0.548 0.000 1.237 116 F HN 0.713 nan 8.300 nan 0.000 0.468 117 K N 0.652 121.316 120.400 0.440 0.000 2.555 117 K HA 0.957 5.277 4.320 0.000 0.000 0.279 117 K C -0.842 175.371 176.600 -0.644 0.000 0.986 117 K CA -0.944 55.208 56.287 -0.225 0.000 0.880 117 K CB 2.531 35.049 32.500 0.030 0.000 1.474 117 K HN 0.874 nan 8.250 nan 0.000 0.433 118 G N -0.013 107.967 108.800 -1.367 0.000 2.512 118 G HA2 0.330 4.290 3.960 0.000 0.000 0.181 118 G HA3 0.330 4.290 3.960 0.000 0.000 0.181 118 G C -1.645 172.765 174.900 -0.818 0.000 1.173 118 G CA -0.057 44.577 45.100 -0.775 0.000 0.988 118 G HN 0.840 nan 8.290 nan 0.000 0.485 119 S N -0.867 114.486 115.700 -0.578 0.000 2.543 119 S HA 0.721 5.191 4.470 0.000 0.000 0.273 119 S C -1.566 172.945 174.600 -0.148 0.000 1.152 119 S CA -0.645 57.326 58.200 -0.382 0.000 0.910 119 S CB 1.046 63.758 63.200 -0.814 0.000 1.105 119 S HN 0.857 nan 8.310 nan 0.000 0.465 120 I N 3.819 124.359 120.570 -0.050 0.000 2.533 120 I HA 0.566 4.736 4.170 0.000 0.000 0.290 120 I C 0.790 176.659 176.117 -0.415 0.000 1.056 120 I CA -0.779 60.433 61.300 -0.147 0.000 1.057 120 I CB 2.057 39.999 38.000 -0.097 0.000 1.240 120 I HN 0.793 nan 8.210 nan 0.000 0.423 121 G N 3.040 111.475 108.800 -0.608 0.000 3.110 121 G HA2 0.110 4.070 3.960 0.000 0.000 0.207 121 G HA3 0.110 4.070 3.960 0.000 0.000 0.207 121 G C 0.317 174.538 174.900 -1.132 0.000 1.841 121 G CA 0.337 44.622 45.100 -1.357 0.000 0.751 121 G HN 0.432 nan 8.290 nan 0.000 0.771 122 Y N -0.373 119.328 120.300 -0.998 0.000 2.263 122 Y HA 0.178 4.728 4.550 0.000 0.000 0.292 122 Y C 0.938 176.231 175.900 -1.013 0.000 1.130 122 Y CA 0.142 57.614 58.100 -1.048 0.000 1.179 122 Y CB 0.153 37.574 38.460 -1.731 0.000 0.998 122 Y HN 0.169 nan 8.280 nan 0.000 0.532 123 W N -1.526 119.813 121.300 0.065 0.000 2.967 123 W HA 0.380 5.040 4.660 0.000 0.000 0.342 123 W C -0.945 175.554 176.519 -0.033 0.000 1.162 123 W CA -1.830 55.553 57.345 0.063 0.000 1.085 123 W CB 0.573 30.127 29.460 0.157 0.000 1.460 123 W HN -0.456 nan 8.180 nan 0.000 0.584 124 L N 2.958 124.323 121.223 0.236 0.000 2.530 124 L HA 0.044 4.384 4.340 0.000 0.000 0.273 124 L C 1.033 177.999 176.870 0.161 0.000 1.141 124 L CA 0.872 55.793 54.840 0.135 0.000 0.905 124 L CB -0.275 41.863 42.059 0.132 0.000 1.202 124 L HN 0.254 nan 8.230 nan 0.000 0.473 125 D N 4.624 125.051 120.400 0.045 0.000 2.097 125 D HA -0.071 4.569 4.640 0.000 0.000 0.197 125 D C -0.226 176.177 176.300 0.173 0.000 0.984 125 D CA 1.974 56.019 54.000 0.074 0.000 0.826 125 D CB 0.024 40.789 40.800 -0.059 0.000 0.973 125 D HN 0.654 nan 8.370 nan 0.000 0.460 126 Y N -1.656 118.728 120.300 0.140 0.000 2.741 126 Y HA 0.472 5.023 4.550 0.000 0.000 0.339 126 Y C -1.491 174.526 175.900 0.195 0.000 1.226 126 Y CA -1.966 56.183 58.100 0.083 0.000 1.072 126 Y CB 0.635 39.069 38.460 -0.042 0.000 1.331 126 Y HN -0.115 nan 8.280 nan 0.000 0.453 127 F N -1.060 119.009 119.950 0.199 0.000 2.693 127 F HA 0.900 5.427 4.527 0.000 0.000 0.309 127 F C -1.511 174.367 175.800 0.131 0.000 1.129 127 F CA -0.957 57.136 58.000 0.153 0.000 0.948 127 F CB 1.760 40.896 39.000 0.226 0.000 1.315 127 F HN 0.584 nan 8.300 nan 0.000 0.447 128 S N 1.550 117.357 115.700 0.179 0.000 2.671 128 S HA 0.816 5.286 4.470 0.000 0.000 0.299 128 S C -1.151 173.573 174.600 0.206 0.000 1.116 128 S CA -0.831 57.373 58.200 0.007 0.000 0.912 128 S CB 1.927 65.087 63.200 -0.066 0.000 1.130 128 S HN 0.609 nan 8.310 nan 0.000 0.501 129 I N 1.755 122.356 120.570 0.051 0.000 2.498 129 I HA 0.346 4.516 4.170 0.000 0.000 0.290 129 I C -1.476 174.633 176.117 -0.015 0.000 1.032 129 I CA -0.640 60.679 61.300 0.032 0.000 1.073 129 I CB 1.475 39.503 38.000 0.047 0.000 1.251 129 I HN 0.557 nan 8.210 nan 0.000 0.426 130 Y N 6.182 126.422 120.300 -0.099 0.000 2.335 130 Y HA 0.456 5.006 4.550 0.000 0.000 0.331 130 Y C -0.025 175.844 175.900 -0.052 0.000 1.094 130 Y CA -0.011 58.052 58.100 -0.062 0.000 1.253 130 Y CB 0.768 39.195 38.460 -0.054 0.000 1.203 130 Y HN 0.274 nan 8.280 nan 0.000 0.508 131 L N 2.729 124.002 121.223 0.084 0.000 2.354 131 L HA 0.736 5.076 4.340 0.000 0.000 0.269 131 L C -0.233 176.671 176.870 0.055 0.000 1.005 131 L CA -0.665 54.211 54.840 0.059 0.000 0.819 131 L CB 2.142 44.217 42.059 0.027 0.000 1.311 131 L HN 0.606 nan 8.230 nan 0.000 0.423 132 S N 1.346 117.075 115.700 0.049 0.000 2.587 132 S HA 0.620 5.091 4.470 0.000 0.000 0.269 132 S C -1.016 173.597 174.600 0.021 0.000 1.154 132 S CA -0.615 57.605 58.200 0.034 0.000 0.824 132 S CB 1.256 64.480 63.200 0.040 0.000 1.118 132 S HN 0.470 nan 8.310 nan 0.000 0.462 133 L N 0.000 121.229 121.223 0.010 0.000 2.949 133 L HA 0.000 4.340 4.340 0.000 0.000 0.249 133 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 133 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502