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 1w6y_1_A DATA FIRST_RESID 2 DATA SEQUENCE NLPTAQEVQG LMARYIELVD VGDIEAIVQM YADDATVEDP FGQPPIHGRE DATA SEQUENCE QIAAFYRQGL GGXKVRACLT GPVRASHNGC GAMPFRVEMV ANGQPCALDV DATA SEQUENCE IDVMRFDEHG RIQTMQAYWS EVNLSVR 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.525 175.510 0.025 0.000 1.280 2 N CA 0.000 53.083 53.050 0.055 0.000 0.885 2 N CB 0.000 38.511 38.487 0.040 0.000 1.341 3 L N 0.195 121.421 121.223 0.005 0.000 2.043 3 L HA 0.285 4.625 4.340 0.000 0.000 0.212 3 L C -0.812 176.042 176.870 -0.028 0.000 1.075 3 L CA 2.370 57.197 54.840 -0.021 0.000 0.752 3 L CB -2.162 39.869 42.059 -0.047 0.000 0.891 3 L HN 0.460 nan 8.230 nan 0.000 0.432 4 P HA 0.300 nan 4.420 nan 0.000 0.267 4 P C 0.348 177.608 177.300 -0.066 0.000 1.205 4 P CA 0.487 63.529 63.100 -0.096 0.000 0.765 4 P CB 0.310 31.877 31.700 -0.222 0.000 0.828 5 T N -0.267 114.254 114.554 -0.055 0.000 2.754 5 T HA 0.357 4.707 4.350 0.000 0.000 0.286 5 T C 1.475 176.163 174.700 -0.020 0.000 0.997 5 T CA -0.105 61.990 62.100 -0.009 0.000 0.982 5 T CB 0.527 69.390 68.868 -0.009 0.000 1.027 5 T HN 0.287 nan 8.240 nan 0.000 0.529 6 A N 0.294 123.142 122.820 0.046 0.000 1.940 6 A HA -0.148 4.172 4.320 0.000 0.000 0.219 6 A C 2.464 180.021 177.584 -0.045 0.000 1.176 6 A CA 1.802 53.836 52.037 -0.006 0.000 0.631 6 A CB -1.102 17.909 19.000 0.018 0.000 0.814 6 A HN 0.925 nan 8.150 nan 0.000 0.446 7 Q N -0.684 119.100 119.800 -0.027 0.000 2.167 7 Q HA -0.165 4.176 4.340 0.000 0.000 0.202 7 Q C 1.880 177.833 176.000 -0.078 0.000 0.970 7 Q CA 1.444 57.222 55.803 -0.042 0.000 0.855 7 Q CB -0.159 28.563 28.738 -0.025 0.000 0.911 7 Q HN 0.778 nan 8.270 nan 0.000 0.438 8 E N 0.043 120.183 120.200 -0.101 0.000 2.150 8 E HA -0.122 4.228 4.350 0.000 0.000 0.193 8 E C 2.063 178.509 176.600 -0.257 0.000 0.985 8 E CA 0.954 57.263 56.400 -0.151 0.000 0.814 8 E CB 0.118 29.729 29.700 -0.147 0.000 0.752 8 E HN 0.127 nan 8.360 nan 0.000 0.466 9 V N 1.794 121.543 119.914 -0.275 0.000 2.307 9 V HA -0.285 3.835 4.120 0.000 0.000 0.245 9 V C 2.303 178.263 176.094 -0.222 0.000 1.045 9 V CA 1.835 63.903 62.300 -0.388 0.000 1.024 9 V CB -0.564 31.120 31.823 -0.232 0.000 0.651 9 V HN 0.259 nan 8.190 nan 0.000 0.449 10 Q N 0.198 119.925 119.800 -0.121 0.000 2.096 10 Q HA -0.169 4.171 4.340 0.000 0.000 0.204 10 Q C 2.392 178.357 176.000 -0.059 0.000 0.982 10 Q CA 1.814 57.580 55.803 -0.062 0.000 0.850 10 Q CB -0.633 28.079 28.738 -0.043 0.000 0.901 10 Q HN 0.712 nan 8.270 nan 0.000 0.422 11 G N 1.172 109.923 108.800 -0.081 0.000 2.421 11 G HA2 -0.221 3.739 3.960 0.000 0.000 0.216 11 G HA3 -0.221 3.739 3.960 0.000 0.000 0.216 11 G C 1.450 176.315 174.900 -0.059 0.000 1.171 11 G CA 0.561 45.623 45.100 -0.063 0.000 0.775 11 G HN 0.149 nan 8.290 nan 0.000 0.543 12 L N -0.186 120.965 121.223 -0.120 0.000 2.012 12 L HA -0.081 4.259 4.340 0.000 0.000 0.210 12 L C 3.148 180.056 176.870 0.064 0.000 1.073 12 L CA 1.308 56.101 54.840 -0.078 0.000 0.748 12 L CB -0.282 41.585 42.059 -0.319 0.000 0.891 12 L HN 0.233 nan 8.230 nan 0.000 0.431 13 M N -1.111 118.528 119.600 0.066 0.000 2.175 13 M HA -0.165 4.315 4.480 0.000 0.000 0.264 13 M C 2.424 178.782 176.300 0.095 0.000 1.063 13 M CA 1.681 57.058 55.300 0.129 0.000 1.119 13 M CB -0.466 32.199 32.600 0.109 0.000 1.377 13 M HN 0.320 nan 8.290 nan 0.000 0.415 14 A N 0.292 123.138 122.820 0.043 0.000 1.969 14 A HA -0.165 4.155 4.320 0.000 0.000 0.218 14 A C 2.145 179.743 177.584 0.022 0.000 1.169 14 A CA 1.609 53.661 52.037 0.025 0.000 0.635 14 A CB -0.644 18.360 19.000 0.007 0.000 0.810 14 A HN 0.481 nan 8.150 nan 0.000 0.445 15 R N -1.874 118.645 120.500 0.032 0.000 2.090 15 R HA -0.162 4.179 4.340 0.000 0.000 0.228 15 R C 2.020 178.328 176.300 0.013 0.000 1.110 15 R CA 1.666 57.775 56.100 0.015 0.000 0.973 15 R CB -0.544 29.765 30.300 0.016 0.000 0.869 15 R HN 0.578 nan 8.270 nan 0.000 0.440 16 Y N 1.082 121.346 120.300 -0.060 0.000 2.114 16 Y HA -0.248 4.302 4.550 0.001 0.000 0.282 16 Y C 1.857 177.690 175.900 -0.112 0.000 1.165 16 Y CA 1.743 59.790 58.100 -0.088 0.000 1.148 16 Y CB -0.114 38.290 38.460 -0.093 0.000 0.972 16 Y HN 0.032 nan 8.280 nan 0.000 0.504 17 I N 0.783 121.303 120.570 -0.083 0.000 2.361 17 I HA -0.253 3.917 4.170 0.000 0.000 0.251 17 I C 2.190 178.202 176.117 -0.176 0.000 1.133 17 I CA 1.578 62.758 61.300 -0.199 0.000 1.413 17 I CB -1.226 36.697 38.000 -0.128 0.000 1.073 17 I HN 0.450 nan 8.210 nan 0.000 0.424 18 E N 0.748 120.877 120.200 -0.119 0.000 2.077 18 E HA -0.183 4.168 4.350 0.000 0.000 0.193 18 E C 2.409 178.931 176.600 -0.129 0.000 0.989 18 E CA 0.997 57.341 56.400 -0.092 0.000 0.800 18 E CB -0.087 29.577 29.700 -0.059 0.000 0.746 18 E HN 0.431 nan 8.360 nan 0.000 0.452 19 L N 0.488 121.600 121.223 -0.184 0.000 2.083 19 L HA -0.158 4.182 4.340 0.000 0.000 0.209 19 L C 2.418 179.144 176.870 -0.241 0.000 1.083 19 L CA 0.643 55.359 54.840 -0.206 0.000 0.752 19 L CB -0.325 41.590 42.059 -0.240 0.000 0.899 19 L HN 0.063 nan 8.230 nan 0.000 0.433 20 V N -0.227 119.482 119.914 -0.341 0.000 2.548 20 V HA -0.266 3.854 4.120 0.000 0.000 0.249 20 V C 2.109 178.131 176.094 -0.119 0.000 1.055 20 V CA 1.924 64.076 62.300 -0.246 0.000 1.065 20 V CB -0.408 31.246 31.823 -0.280 0.000 0.681 20 V HN 0.450 nan 8.190 nan 0.000 0.462 21 D N 0.738 121.071 120.400 -0.111 0.000 2.097 21 D HA -0.156 4.484 4.640 0.000 0.000 0.195 21 D C 1.973 178.243 176.300 -0.050 0.000 0.989 21 D CA 1.846 55.811 54.000 -0.058 0.000 0.827 21 D CB -0.017 40.755 40.800 -0.047 0.000 0.966 21 D HN 0.370 nan 8.370 nan 0.000 0.456 22 V N -3.126 116.751 119.914 -0.062 0.000 3.129 22 V HA 0.332 4.453 4.120 0.000 0.000 0.259 22 V C 1.678 177.744 176.094 -0.047 0.000 1.116 22 V CA 0.760 63.032 62.300 -0.048 0.000 1.127 22 V CB -0.623 31.172 31.823 -0.047 0.000 0.742 22 V HN 0.343 nan 8.190 nan 0.000 0.474 23 G N 0.719 109.483 108.800 -0.061 0.000 2.149 23 G HA2 -0.253 3.707 3.960 0.000 0.000 0.235 23 G HA3 -0.253 3.707 3.960 0.000 0.000 0.235 23 G C -0.046 174.824 174.900 -0.050 0.000 1.018 23 G CA 0.322 45.393 45.100 -0.048 0.000 0.728 23 G HN 0.619 nan 8.290 nan 0.000 0.508 24 D N 0.459 120.817 120.400 -0.070 0.000 2.551 24 D HA 0.318 4.959 4.640 0.000 0.000 0.223 24 D C 1.985 178.239 176.300 -0.076 0.000 1.144 24 D CA -0.418 53.545 54.000 -0.061 0.000 1.025 24 D CB -0.402 40.362 40.800 -0.060 0.000 1.085 24 D HN 0.404 nan 8.370 nan 0.000 0.506 25 I N 1.392 121.931 120.570 -0.051 0.000 2.118 25 I HA -0.317 3.853 4.170 0.000 0.000 0.241 25 I C 2.153 178.245 176.117 -0.041 0.000 1.070 25 I CA 1.210 62.484 61.300 -0.044 0.000 1.327 25 I CB -0.046 37.964 38.000 0.016 0.000 1.034 25 I HN 0.330 nan 8.210 nan 0.000 0.405 26 E N 0.536 120.726 120.200 -0.016 0.000 2.153 26 E HA -0.206 4.144 4.350 0.000 0.000 0.194 26 E C 2.279 178.875 176.600 -0.007 0.000 0.988 26 E CA 1.183 57.582 56.400 -0.002 0.000 0.811 26 E CB -0.138 29.564 29.700 0.004 0.000 0.746 26 E HN 0.549 nan 8.360 nan 0.000 0.466 27 A N 0.663 123.467 122.820 -0.027 0.000 1.968 27 A HA -0.110 4.211 4.320 0.000 0.000 0.217 27 A C 2.071 179.636 177.584 -0.031 0.000 1.169 27 A CA 0.761 52.782 52.037 -0.026 0.000 0.638 27 A CB -0.336 18.640 19.000 -0.040 0.000 0.812 27 A HN 0.134 nan 8.150 nan 0.000 0.446 28 I N -0.490 120.028 120.570 -0.085 0.000 2.202 28 I HA -0.180 3.990 4.170 0.000 0.000 0.242 28 I C 2.272 178.425 176.117 0.060 0.000 1.091 28 I CA 0.956 62.185 61.300 -0.119 0.000 1.368 28 I CB -0.318 37.434 38.000 -0.413 0.000 1.058 28 I HN 0.124 nan 8.210 nan 0.000 0.410 29 V N 0.273 120.214 119.914 0.045 0.000 2.392 29 V HA -0.292 3.828 4.120 0.000 0.000 0.249 29 V C 2.391 178.592 176.094 0.177 0.000 1.059 29 V CA 1.660 64.047 62.300 0.144 0.000 1.051 29 V CB -0.633 31.236 31.823 0.077 0.000 0.658 29 V HN 0.404 nan 8.190 nan 0.000 0.455 30 Q N -0.840 119.021 119.800 0.102 0.000 2.364 30 Q HA 0.002 4.342 4.340 0.000 0.000 0.207 30 Q C 2.025 178.080 176.000 0.092 0.000 0.970 30 Q CA 1.337 57.190 55.803 0.084 0.000 0.888 30 Q CB -0.321 28.446 28.738 0.047 0.000 0.951 30 Q HN 0.591 nan 8.270 nan 0.000 0.469 31 M N -1.195 118.460 119.600 0.092 0.000 2.419 31 M HA -0.051 4.429 4.480 0.000 0.000 0.264 31 M C -0.223 176.068 176.300 -0.015 0.000 1.082 31 M CA 0.440 55.761 55.300 0.035 0.000 1.119 31 M CB 0.152 32.749 32.600 -0.004 0.000 1.398 31 M HN 0.023 nan 8.290 nan 0.000 0.453 32 Y N 0.260 120.585 120.300 0.043 0.000 2.301 32 Y HA 0.392 4.942 4.550 0.000 0.000 0.328 32 Y C 0.751 176.667 175.900 0.025 0.000 1.242 32 Y CA -1.085 57.028 58.100 0.022 0.000 1.323 32 Y CB 0.488 38.973 38.460 0.042 0.000 1.266 32 Y HN 0.049 nan 8.280 nan 0.000 0.527 33 A N 1.781 124.714 122.820 0.188 0.000 2.406 33 A HA 0.020 4.341 4.320 0.000 0.000 0.243 33 A C 1.347 178.996 177.584 0.108 0.000 1.082 33 A CA 0.026 52.131 52.037 0.114 0.000 0.786 33 A CB -0.023 19.033 19.000 0.094 0.000 1.029 33 A HN 0.925 nan 8.150 nan 0.000 0.495 34 D N 0.630 121.067 120.400 0.060 0.000 2.182 34 D HA -0.209 4.431 4.640 0.000 0.000 0.201 34 D C 0.110 176.442 176.300 0.053 0.000 0.986 34 D CA 1.601 55.631 54.000 0.049 0.000 0.847 34 D CB -0.160 40.653 40.800 0.022 0.000 0.942 34 D HN 0.634 nan 8.370 nan 0.000 0.467 35 D N 0.217 120.651 120.400 0.058 0.000 2.593 35 D HA 0.342 4.982 4.640 0.000 0.000 0.241 35 D C 0.322 176.668 176.300 0.077 0.000 1.257 35 D CA -0.631 53.407 54.000 0.063 0.000 0.828 35 D CB -0.056 40.776 40.800 0.054 0.000 1.049 35 D HN 0.259 nan 8.370 nan 0.000 0.490 36 A N 0.693 123.562 122.820 0.082 0.000 2.386 36 A HA 0.542 4.863 4.320 0.000 0.000 0.246 36 A C 0.689 178.281 177.584 0.014 0.000 1.089 36 A CA 0.012 52.101 52.037 0.087 0.000 0.790 36 A CB 0.167 19.291 19.000 0.207 0.000 1.042 36 A HN 0.378 nan 8.150 nan 0.000 0.497 37 T N -1.808 112.735 114.554 -0.018 0.000 2.863 37 T HA 0.639 4.989 4.350 0.000 0.000 0.285 37 T C -0.789 173.830 174.700 -0.135 0.000 1.009 37 T CA -0.687 61.317 62.100 -0.160 0.000 0.989 37 T CB 1.315 70.069 68.868 -0.190 0.000 1.004 37 T HN 0.689 nan 8.240 nan 0.000 0.455 38 V N 2.367 122.134 119.914 -0.246 0.000 2.531 38 V HA 0.485 4.605 4.120 0.000 0.000 0.301 38 V C -0.549 175.384 176.094 -0.268 0.000 1.034 38 V CA -0.787 61.387 62.300 -0.210 0.000 0.865 38 V CB 1.778 33.407 31.823 -0.325 0.000 0.995 38 V HN 1.022 nan 8.190 nan 0.000 0.424 39 E N 3.274 123.387 120.200 -0.145 0.000 2.207 39 E HA 0.499 4.849 4.350 0.000 0.000 0.250 39 E C -1.452 175.096 176.600 -0.086 0.000 0.890 39 E CA -0.417 55.895 56.400 -0.147 0.000 0.749 39 E CB 1.686 31.361 29.700 -0.041 0.000 1.193 39 E HN 0.621 nan 8.360 nan 0.000 0.423 40 D N 3.957 124.262 120.400 -0.159 0.000 2.616 40 D HA 0.263 4.904 4.640 0.000 0.000 0.238 40 D C -2.733 173.586 176.300 0.032 0.000 1.354 40 D CA -2.051 51.965 54.000 0.027 0.000 0.970 40 D CB 1.656 42.560 40.800 0.173 0.000 1.369 40 D HN 0.064 nan 8.370 nan 0.000 0.585 41 P HA 0.264 nan 4.420 nan 0.000 0.274 41 P C -0.397 176.715 177.300 -0.312 0.000 1.231 41 P CA -0.539 62.311 63.100 -0.417 0.000 0.790 41 P CB 0.338 31.399 31.700 -1.066 0.000 0.951 42 F N 1.711 121.391 119.950 -0.451 0.000 2.602 42 F HA 0.329 4.856 4.527 0.000 0.000 0.385 42 F C 1.441 177.014 175.800 -0.379 0.000 1.063 42 F CA 2.139 59.864 58.000 -0.459 0.000 1.233 42 F CB -0.219 38.298 39.000 -0.806 0.000 1.067 42 F HN 0.632 nan 8.300 nan 0.000 0.564 43 G N 3.586 111.803 108.800 -0.971 0.000 2.617 43 G HA2 -0.155 3.805 3.960 0.000 0.000 0.197 43 G HA3 -0.155 3.805 3.960 0.000 0.000 0.197 43 G C 0.195 174.820 174.900 -0.458 0.000 1.017 43 G CA -0.367 44.323 45.100 -0.683 0.000 0.713 43 G HN 0.592 nan 8.290 nan 0.000 0.481 44 Q N 1.474 121.040 119.800 -0.390 0.000 2.407 44 Q HA 0.447 4.787 4.340 0.000 0.000 0.214 44 Q C -2.042 173.802 176.000 -0.260 0.000 1.043 44 Q CA -1.101 54.538 55.803 -0.273 0.000 0.983 44 Q CB 0.472 29.075 28.738 -0.225 0.000 1.211 44 Q HN 0.393 nan 8.270 nan 0.000 0.564 45 P HA 0.247 nan 4.420 nan 0.000 0.275 45 P C -2.531 174.656 177.300 -0.188 0.000 1.228 45 P CA -1.215 61.794 63.100 -0.153 0.000 0.786 45 P CB -0.164 31.480 31.700 -0.093 0.000 0.927 46 P HA 0.277 nan 4.420 nan 0.000 0.272 46 P C -0.274 176.765 177.300 -0.436 0.000 1.223 46 P CA 0.086 62.978 63.100 -0.345 0.000 0.784 46 P CB 0.430 31.895 31.700 -0.391 0.000 0.923 47 I N 2.661 122.926 120.570 -0.508 0.000 2.412 47 I HA 0.327 4.497 4.170 0.000 0.000 0.296 47 I C -0.014 175.825 176.117 -0.464 0.000 0.987 47 I CA -0.655 60.427 61.300 -0.364 0.000 1.180 47 I CB 1.020 38.801 38.000 -0.365 0.000 1.340 47 I HN 0.404 nan 8.210 nan 0.000 0.455 48 H N 3.269 122.288 119.070 -0.085 0.000 2.600 48 H HA 0.761 5.317 4.556 0.000 0.000 0.357 48 H C 0.106 175.408 175.328 -0.044 0.000 1.106 48 H CA -0.779 55.234 56.048 -0.058 0.000 1.193 48 H CB 1.865 31.604 29.762 -0.039 0.000 1.594 48 H HN 0.890 nan 8.280 nan 0.000 0.526 49 G N 1.249 110.097 108.800 0.080 0.000 2.721 49 G HA2 -0.224 3.737 3.960 0.000 0.000 0.686 49 G HA3 -0.224 3.737 3.960 0.000 0.000 0.686 49 G C 0.557 175.467 174.900 0.017 0.000 1.236 49 G CA -0.465 44.664 45.100 0.048 0.000 0.786 49 G HN 0.724 nan 8.290 nan 0.000 0.616 50 R N 0.419 120.934 120.500 0.026 0.000 2.127 50 R HA -0.120 4.220 4.340 0.000 0.000 0.238 50 R C 2.449 178.773 176.300 0.039 0.000 1.134 50 R CA 1.896 58.013 56.100 0.030 0.000 0.975 50 R CB -0.101 30.228 30.300 0.050 0.000 0.865 50 R HN 0.801 nan 8.270 nan 0.000 0.447 51 E N 1.153 121.376 120.200 0.038 0.000 2.017 51 E HA -0.261 4.090 4.350 0.000 0.000 0.193 51 E C 1.929 178.561 176.600 0.052 0.000 0.997 51 E CA 1.431 57.857 56.400 0.043 0.000 0.804 51 E CB 0.069 29.789 29.700 0.035 0.000 0.757 51 E HN 0.361 nan 8.360 nan 0.000 0.448 52 Q N 0.188 120.015 119.800 0.045 0.000 2.096 52 Q HA -0.170 4.170 4.340 0.000 0.000 0.204 52 Q C 2.420 178.462 176.000 0.070 0.000 0.982 52 Q CA 1.665 57.497 55.803 0.049 0.000 0.850 52 Q CB -0.151 28.606 28.738 0.032 0.000 0.901 52 Q HN 0.459 nan 8.270 nan 0.000 0.422 53 I N 0.603 121.196 120.570 0.037 0.000 2.163 53 I HA -0.298 3.872 4.170 0.000 0.000 0.243 53 I C 2.467 178.742 176.117 0.263 0.000 1.085 53 I CA 1.004 62.350 61.300 0.076 0.000 1.347 53 I CB -0.543 37.389 38.000 -0.115 0.000 1.044 53 I HN 0.181 nan 8.210 nan 0.000 0.408 54 A N 0.904 123.829 122.820 0.175 0.000 1.908 54 A HA -0.209 4.112 4.320 0.000 0.000 0.218 54 A C 2.566 180.254 177.584 0.173 0.000 1.181 54 A CA 2.061 54.206 52.037 0.180 0.000 0.627 54 A CB -0.853 18.208 19.000 0.102 0.000 0.818 54 A HN 0.456 nan 8.150 nan 0.000 0.445 55 A N -1.077 121.825 122.820 0.137 0.000 1.877 55 A HA -0.052 4.269 4.320 0.000 0.000 0.216 55 A C 2.044 179.703 177.584 0.124 0.000 1.186 55 A CA 1.702 53.804 52.037 0.109 0.000 0.620 55 A CB -0.788 18.267 19.000 0.091 0.000 0.822 55 A HN 0.706 nan 8.150 nan 0.000 0.443 56 F N -0.476 119.473 119.950 -0.002 0.000 2.043 56 F HA -0.245 4.282 4.527 0.001 0.000 0.297 56 F C 2.159 177.906 175.800 -0.088 0.000 1.121 56 F CA 1.963 59.917 58.000 -0.076 0.000 1.199 56 F CB -0.768 38.132 39.000 -0.166 0.000 0.968 56 F HN 0.309 nan 8.300 nan 0.000 0.478 57 Y N 0.143 120.414 120.300 -0.048 0.000 2.181 57 Y HA -0.186 4.364 4.550 0.000 0.000 0.288 57 Y C 2.830 178.651 175.900 -0.132 0.000 1.146 57 Y CA 2.039 60.057 58.100 -0.137 0.000 1.164 57 Y CB -0.742 37.737 38.460 0.032 0.000 0.982 57 Y HN 0.038 nan 8.280 nan 0.000 0.515 58 R N 0.153 120.703 120.500 0.083 0.000 2.073 58 R HA -0.248 4.092 4.340 0.000 0.000 0.234 58 R C 2.282 178.562 176.300 -0.032 0.000 1.134 58 R CA 1.774 57.893 56.100 0.031 0.000 0.952 58 R CB -0.276 30.048 30.300 0.040 0.000 0.850 58 R HN 0.245 nan 8.270 nan 0.000 0.433 59 Q N -0.513 119.248 119.800 -0.066 0.000 2.181 59 Q HA -0.090 4.250 4.340 0.000 0.000 0.205 59 Q C 1.538 177.453 176.000 -0.143 0.000 0.980 59 Q CA 2.059 57.809 55.803 -0.088 0.000 0.862 59 Q CB -0.302 28.390 28.738 -0.078 0.000 0.905 59 Q HN 0.488 nan 8.270 nan 0.000 0.429 60 G N -1.586 107.070 108.800 -0.240 0.000 2.796 60 G HA2 0.067 4.027 3.960 0.000 0.000 0.210 60 G HA3 0.067 4.027 3.960 0.000 0.000 0.210 60 G C 0.901 175.723 174.900 -0.129 0.000 1.146 60 G CA 0.136 45.090 45.100 -0.244 0.000 0.779 60 G HN 0.289 nan 8.290 nan 0.000 0.535 61 L N 0.537 121.717 121.223 -0.072 0.000 2.467 61 L HA 0.377 4.717 4.340 0.000 0.000 0.213 61 L C 1.862 178.718 176.870 -0.022 0.000 1.053 61 L CA 0.309 55.134 54.840 -0.026 0.000 0.847 61 L CB -0.544 41.527 42.059 0.020 0.000 1.075 61 L HN 0.088 nan 8.230 nan 0.000 0.479 62 G N -0.044 108.745 108.800 -0.019 0.000 2.367 62 G HA2 0.447 4.407 3.960 0.000 0.000 0.282 62 G HA3 0.447 4.407 3.960 0.000 0.000 0.282 62 G C 0.143 175.032 174.900 -0.019 0.000 1.140 62 G CA 0.701 45.792 45.100 -0.015 0.000 1.088 62 G HN 0.414 nan 8.290 nan 0.000 0.431 66 V N 3.454 123.356 119.914 -0.019 0.000 2.495 66 V HA 0.786 4.907 4.120 0.000 0.000 0.298 66 V C -0.843 175.244 176.094 -0.012 0.000 1.031 66 V CA -1.068 61.221 62.300 -0.019 0.000 0.871 66 V CB 1.560 33.370 31.823 -0.023 0.000 0.988 66 V HN 0.462 nan 8.190 nan 0.000 0.432 67 R N 2.601 123.098 120.500 -0.005 0.000 2.807 67 R HA 0.943 5.283 4.340 0.000 0.000 0.276 67 R C -0.719 175.596 176.300 0.025 0.000 0.979 67 R CA -0.686 55.416 56.100 0.003 0.000 0.928 67 R CB 2.257 32.557 30.300 0.002 0.000 1.191 67 R HN 0.849 nan 8.270 nan 0.000 0.471 68 A N 0.453 123.293 122.820 0.033 0.000 2.594 68 A HA 0.763 5.084 4.320 0.000 0.000 0.295 68 A C -1.044 176.582 177.584 0.071 0.000 1.071 68 A CA -0.659 51.429 52.037 0.085 0.000 0.685 68 A CB 1.212 20.277 19.000 0.109 0.000 1.285 68 A HN 0.993 nan 8.150 nan 0.000 0.405 69 C N 0.388 119.765 119.300 0.128 0.000 3.241 69 C HA 0.705 5.165 4.460 0.000 0.000 0.348 69 C C -0.752 174.334 174.990 0.160 0.000 1.180 69 C CA -0.949 58.127 59.018 0.097 0.000 1.273 69 C CB -0.307 27.472 27.740 0.064 0.000 1.620 69 C HN 1.028 nan 8.230 nan 0.000 0.510 70 L N 2.624 123.917 121.223 0.116 0.000 2.485 70 L HA 0.339 4.679 4.340 0.000 0.000 0.275 70 L C 1.666 178.610 176.870 0.123 0.000 1.207 70 L CA 0.963 55.889 54.840 0.145 0.000 0.855 70 L CB 1.327 43.438 42.059 0.086 0.000 1.114 70 L HN 1.056 nan 8.230 nan 0.000 0.485 71 T N -2.065 112.569 114.554 0.133 0.000 3.040 71 T HA 0.432 4.782 4.350 0.000 0.000 0.266 71 T C 0.339 175.078 174.700 0.064 0.000 1.005 71 T CA 0.089 62.239 62.100 0.084 0.000 0.906 71 T CB 0.540 69.451 68.868 0.072 0.000 1.082 71 T HN 0.761 nan 8.240 nan 0.000 0.531 72 G N 1.780 110.623 108.800 0.072 0.000 2.523 72 G HA2 0.596 4.557 3.960 0.000 0.000 0.291 72 G HA3 0.596 4.557 3.960 0.000 0.000 0.291 72 G C -3.295 171.636 174.900 0.051 0.000 1.450 72 G CA -1.139 43.992 45.100 0.052 0.000 0.790 72 G HN 0.031 nan 8.290 nan 0.000 0.496 73 P HA 0.373 nan 4.420 nan 0.000 0.272 73 P C -0.162 177.157 177.300 0.031 0.000 1.240 73 P CA -0.252 62.864 63.100 0.027 0.000 0.791 73 P CB 1.271 32.980 31.700 0.014 0.000 0.978 74 V N 2.613 122.541 119.914 0.024 0.000 2.488 74 V HA 0.166 4.286 4.120 0.000 0.000 0.277 74 V C 0.887 176.984 176.094 0.004 0.000 1.046 74 V CA -0.129 62.186 62.300 0.024 0.000 0.986 74 V CB 0.093 31.927 31.823 0.018 0.000 0.989 74 V HN 0.459 nan 8.190 nan 0.000 0.475 75 R N 3.655 124.157 120.500 0.003 0.000 2.221 75 R HA 0.698 5.038 4.340 0.000 0.000 0.327 75 R C -0.122 176.159 176.300 -0.031 0.000 1.033 75 R CA 0.113 56.201 56.100 -0.020 0.000 0.887 75 R CB 1.248 31.535 30.300 -0.022 0.000 1.057 75 R HN 0.883 nan 8.270 nan 0.000 0.455 76 A N 1.903 124.685 122.820 -0.063 0.000 2.386 76 A HA 0.716 5.036 4.320 0.000 0.000 0.311 76 A C -0.466 177.016 177.584 -0.171 0.000 1.068 76 A CA -0.588 51.398 52.037 -0.084 0.000 0.743 76 A CB 1.516 20.467 19.000 -0.081 0.000 1.258 76 A HN 0.657 nan 8.150 nan 0.000 0.429 77 S N -0.387 115.219 115.700 -0.157 0.000 2.690 77 S HA 0.423 4.893 4.470 0.000 0.000 0.285 77 S C 0.339 174.767 174.600 -0.287 0.000 1.135 77 S CA -0.471 57.583 58.200 -0.244 0.000 1.020 77 S CB 0.196 63.335 63.200 -0.102 0.000 1.159 77 S HN 0.738 nan 8.310 nan 0.000 0.534 78 H N 1.314 120.383 119.070 -0.001 0.000 2.549 78 H HA 0.201 4.757 4.556 0.000 0.000 0.279 78 H C 0.143 175.472 175.328 0.001 0.000 1.018 78 H CA 0.038 56.083 56.048 -0.005 0.000 1.175 78 H CB -0.155 29.602 29.762 -0.007 0.000 1.485 78 H HN 0.451 nan 8.280 nan 0.000 0.543 79 N N -0.406 118.347 118.700 0.089 0.000 2.328 79 N HA 0.115 4.856 4.740 0.000 0.000 0.247 79 N C 1.181 176.732 175.510 0.069 0.000 1.165 79 N CA 0.247 53.340 53.050 0.070 0.000 0.873 79 N CB 0.433 38.954 38.487 0.056 0.000 1.125 79 N HN 0.195 nan 8.380 nan 0.000 0.513 80 G N -0.619 108.223 108.800 0.069 0.000 2.148 80 G HA2 -0.283 3.678 3.960 0.000 0.000 0.254 80 G HA3 -0.283 3.678 3.960 0.000 0.000 0.254 80 G C -0.131 174.876 174.900 0.179 0.000 0.981 80 G CA 0.309 45.471 45.100 0.102 0.000 0.670 80 G HN 0.513 nan 8.290 nan 0.000 0.528 81 C N -0.185 119.181 119.300 0.110 0.000 2.397 81 C HA 0.952 5.413 4.460 0.000 0.000 0.343 81 C C 0.905 175.950 174.990 0.091 0.000 1.188 81 C CA 0.412 59.497 59.018 0.112 0.000 1.992 81 C CB 1.154 28.925 27.740 0.051 0.000 2.358 81 C HN 1.150 nan 8.230 nan 0.000 0.518 82 G N 0.284 109.151 108.800 0.112 0.000 2.692 82 G HA2 0.828 4.788 3.960 0.000 0.000 0.291 82 G HA3 0.828 4.788 3.960 0.000 0.000 0.291 82 G C -1.878 173.057 174.900 0.058 0.000 1.423 82 G CA -0.077 45.071 45.100 0.080 0.000 0.843 82 G HN 1.206 nan 8.290 nan 0.000 0.486 83 A N 0.466 123.309 122.820 0.038 0.000 2.520 83 A HA 0.889 5.209 4.320 0.000 0.000 0.298 83 A C -0.474 177.147 177.584 0.063 0.000 1.051 83 A CA -0.448 51.612 52.037 0.039 0.000 0.690 83 A CB 1.567 20.560 19.000 -0.011 0.000 1.281 83 A HN 1.799 nan 8.150 nan 0.000 0.402 84 M N 1.383 121.055 119.600 0.120 0.000 2.520 84 M HA 0.807 5.287 4.480 0.000 0.000 0.283 84 M C -3.207 173.256 176.300 0.272 0.000 1.237 84 M CA -1.777 53.619 55.300 0.160 0.000 0.885 84 M CB 3.004 35.692 32.600 0.147 0.000 1.727 84 M HN 0.349 nan 8.290 nan 0.000 0.468 85 P HA 0.685 nan 4.420 nan 0.000 0.299 85 P C -1.837 175.676 177.300 0.354 0.000 1.323 85 P CA -0.241 62.990 63.100 0.217 0.000 0.896 85 P CB 1.395 33.153 31.700 0.097 0.000 1.081 86 F N -0.612 119.374 119.950 0.061 0.000 2.713 86 F HA 0.723 5.250 4.527 0.000 0.000 0.311 86 F C -1.287 174.534 175.800 0.034 0.000 1.141 86 F CA -1.466 56.566 58.000 0.053 0.000 0.939 86 F CB 1.471 40.517 39.000 0.077 0.000 1.325 86 F HN 0.270 nan 8.300 nan 0.000 0.453 87 R N 1.446 122.023 120.500 0.128 0.000 2.637 87 R HA 0.858 5.199 4.340 0.000 0.000 0.291 87 R C -2.208 174.140 176.300 0.079 0.000 0.963 87 R CA -0.810 55.289 56.100 -0.003 0.000 0.901 87 R CB 2.181 32.485 30.300 0.007 0.000 1.160 87 R HN 0.735 nan 8.270 nan 0.000 0.457 88 V N 3.386 123.291 119.914 -0.015 0.000 2.495 88 V HA 0.366 4.486 4.120 0.000 0.000 0.298 88 V C -0.572 175.501 176.094 -0.034 0.000 1.031 88 V CA -0.694 61.613 62.300 0.011 0.000 0.871 88 V CB 1.683 33.488 31.823 -0.030 0.000 0.988 88 V HN 0.823 nan 8.190 nan 0.000 0.432 89 E N 6.135 126.326 120.200 -0.014 0.000 2.155 89 E HA 0.623 4.974 4.350 0.000 0.000 0.264 89 E C -0.612 175.972 176.600 -0.027 0.000 0.886 89 E CA -0.549 55.837 56.400 -0.023 0.000 0.752 89 E CB 1.949 31.643 29.700 -0.010 0.000 1.133 89 E HN 0.673 nan 8.360 nan 0.000 0.414 90 M N 0.092 119.670 119.600 -0.037 0.000 2.744 90 M HA 0.565 5.045 4.480 0.000 0.000 0.283 90 M C -1.388 174.895 176.300 -0.029 0.000 1.275 90 M CA -1.134 54.145 55.300 -0.035 0.000 0.796 90 M CB 1.129 33.699 32.600 -0.050 0.000 1.739 90 M HN 0.108 nan 8.290 nan 0.000 0.454 91 V N 1.903 121.802 119.914 -0.025 0.000 2.326 91 V HA 0.644 4.764 4.120 0.000 0.000 0.281 91 V C 0.161 176.244 176.094 -0.018 0.000 1.015 91 V CA -0.763 61.525 62.300 -0.019 0.000 0.823 91 V CB 0.685 32.499 31.823 -0.015 0.000 1.009 91 V HN 0.961 nan 8.190 nan 0.000 0.436 92 A N 4.822 127.632 122.820 -0.016 0.000 2.527 92 A HA 0.409 4.730 4.320 0.000 0.000 0.313 92 A C 0.899 178.479 177.584 -0.007 0.000 1.410 92 A CA -0.335 51.695 52.037 -0.012 0.000 1.060 92 A CB -0.571 18.424 19.000 -0.009 0.000 1.137 92 A HN 0.925 nan 8.150 nan 0.000 0.542 93 N N 1.790 120.486 118.700 -0.007 0.000 2.699 93 N HA -0.272 4.468 4.740 0.000 0.000 0.256 93 N C 1.100 176.608 175.510 -0.004 0.000 0.993 93 N CA 1.855 54.903 53.050 -0.004 0.000 0.759 93 N CB -1.204 37.283 38.487 -0.001 0.000 0.906 93 N HN 1.780 nan 8.380 nan 0.000 0.541 94 G N -2.427 106.370 108.800 -0.005 0.000 2.317 94 G HA2 -0.308 3.652 3.960 0.000 0.000 0.227 94 G HA3 -0.308 3.652 3.960 0.000 0.000 0.227 94 G C 0.144 175.041 174.900 -0.005 0.000 1.042 94 G CA 0.917 46.014 45.100 -0.004 0.000 0.623 94 G HN 1.071 nan 8.290 nan 0.000 0.509 95 Q N 1.681 121.478 119.800 -0.004 0.000 2.307 95 Q HA 0.675 5.016 4.340 0.000 0.000 0.259 95 Q C -2.413 173.582 176.000 -0.007 0.000 0.998 95 Q CA -1.036 54.764 55.803 -0.004 0.000 0.923 95 Q CB 0.177 28.914 28.738 -0.002 0.000 1.196 95 Q HN 0.437 nan 8.270 nan 0.000 0.416 96 P HA 0.330 nan 4.420 nan 0.000 0.271 96 P C -0.898 176.395 177.300 -0.013 0.000 1.226 96 P CA -0.160 62.934 63.100 -0.011 0.000 0.765 96 P CB 0.625 32.320 31.700 -0.008 0.000 0.835 97 C N 3.101 122.390 119.300 -0.020 0.000 3.080 97 C HA 0.918 5.379 4.460 0.000 0.000 0.307 97 C C -0.116 174.852 174.990 -0.037 0.000 1.311 97 C CA -0.321 58.682 59.018 -0.025 0.000 1.533 97 C CB 1.826 29.549 27.740 -0.028 0.000 1.970 97 C HN 0.587 nan 8.230 nan 0.000 0.467 98 A N 1.437 124.232 122.820 -0.043 0.000 2.475 98 A HA 0.890 5.211 4.320 0.000 0.000 0.301 98 A C -1.710 175.824 177.584 -0.084 0.000 1.059 98 A CA -0.375 51.629 52.037 -0.056 0.000 0.710 98 A CB 1.323 20.302 19.000 -0.036 0.000 1.288 98 A HN 0.916 nan 8.150 nan 0.000 0.408 99 L N 1.983 123.127 121.223 -0.131 0.000 2.439 99 L HA 0.416 4.756 4.340 0.000 0.000 0.270 99 L C -1.544 175.197 176.870 -0.214 0.000 0.972 99 L CA -0.613 54.110 54.840 -0.195 0.000 0.836 99 L CB 1.922 43.757 42.059 -0.374 0.000 1.255 99 L HN 0.744 nan 8.230 nan 0.000 0.404 100 D N 4.394 124.703 120.400 -0.153 0.000 2.249 100 D HA 0.462 5.103 4.640 0.000 0.000 0.246 100 D C -0.394 175.776 176.300 -0.218 0.000 1.114 100 D CA 0.018 53.916 54.000 -0.170 0.000 0.854 100 D CB 2.564 43.320 40.800 -0.073 0.000 1.132 100 D HN 0.150 nan 8.370 nan 0.000 0.461 101 V N 2.521 122.158 119.914 -0.461 0.000 3.102 101 V HA 0.558 4.678 4.120 0.000 0.000 0.312 101 V C -0.007 175.822 176.094 -0.441 0.000 1.135 101 V CA -0.878 61.138 62.300 -0.474 0.000 1.022 101 V CB 2.714 34.042 31.823 -0.825 0.000 1.056 101 V HN 0.395 nan 8.190 nan 0.000 0.436 102 I N 1.533 122.081 120.570 -0.037 0.000 2.512 102 I HA 0.431 4.601 4.170 0.000 0.000 0.287 102 I C -1.529 174.798 176.117 0.349 0.000 1.069 102 I CA -0.352 61.036 61.300 0.148 0.000 1.056 102 I CB 2.176 40.216 38.000 0.066 0.000 1.229 102 I HN 0.577 nan 8.210 nan 0.000 0.429 103 D N 5.599 126.282 120.400 0.471 0.000 2.192 103 D HA 0.455 5.096 4.640 0.000 0.000 0.246 103 D C -0.675 175.747 176.300 0.203 0.000 1.042 103 D CA -0.180 54.048 54.000 0.381 0.000 0.847 103 D CB 2.961 43.965 40.800 0.340 0.000 1.186 103 D HN -0.001 nan 8.370 nan 0.000 0.461 104 V N 3.531 123.546 119.914 0.169 0.000 2.384 104 V HA 0.433 4.553 4.120 0.000 0.000 0.287 104 V C 0.006 176.113 176.094 0.022 0.000 1.020 104 V CA -0.440 61.905 62.300 0.075 0.000 0.850 104 V CB 1.242 33.106 31.823 0.068 0.000 0.987 104 V HN 0.421 nan 8.190 nan 0.000 0.436 105 M N 5.095 124.679 119.600 -0.027 0.000 2.465 105 M HA 0.608 5.089 4.480 0.000 0.000 0.316 105 M C -0.509 175.717 176.300 -0.124 0.000 1.121 105 M CA -0.582 54.619 55.300 -0.164 0.000 0.934 105 M CB 2.723 35.098 32.600 -0.375 0.000 1.692 105 M HN 0.514 nan 8.290 nan 0.000 0.444 106 R N 2.070 122.453 120.500 -0.194 0.000 2.393 106 R HA 0.616 4.957 4.340 0.000 0.000 0.315 106 R C -1.881 174.305 176.300 -0.190 0.000 0.952 106 R CA -0.318 55.742 56.100 -0.068 0.000 0.842 106 R CB 1.076 31.367 30.300 -0.016 0.000 1.163 106 R HN 0.511 nan 8.270 nan 0.000 0.450 107 F N 2.618 122.560 119.950 -0.012 0.000 2.397 107 F HA 0.224 4.751 4.527 0.000 0.000 0.331 107 F C 0.764 176.574 175.800 0.017 0.000 1.090 107 F CA -0.285 57.710 58.000 -0.008 0.000 1.065 107 F CB 1.079 40.067 39.000 -0.021 0.000 1.184 107 F HN 0.616 nan 8.300 nan 0.000 0.499 108 D N 0.655 121.179 120.400 0.206 0.000 2.506 108 D HA 0.068 4.708 4.640 0.000 0.000 0.272 108 D C 0.933 177.310 176.300 0.127 0.000 1.214 108 D CA -0.446 53.648 54.000 0.156 0.000 1.067 108 D CB 0.267 41.174 40.800 0.177 0.000 1.117 108 D HN 0.549 nan 8.370 nan 0.000 0.578 109 E N -0.129 120.096 120.200 0.041 0.000 2.333 109 E HA -0.243 4.107 4.350 0.000 0.000 0.198 109 E C 0.542 177.009 176.600 -0.223 0.000 1.007 109 E CA 1.262 57.593 56.400 -0.115 0.000 0.845 109 E CB -0.860 28.710 29.700 -0.217 0.000 0.766 109 E HN 0.636 nan 8.360 nan 0.000 0.507 110 H N -0.210 118.896 119.070 0.061 0.000 2.517 110 H HA 0.403 4.959 4.556 0.001 0.000 0.282 110 H C 1.045 176.413 175.328 0.066 0.000 1.023 110 H CA 0.347 56.427 56.048 0.053 0.000 1.169 110 H CB 0.772 30.565 29.762 0.052 0.000 1.454 110 H HN 0.344 nan 8.280 nan 0.000 0.556 111 G N 1.108 110.005 108.800 0.161 0.000 2.160 111 G HA2 -0.320 3.640 3.960 0.000 0.000 0.251 111 G HA3 -0.320 3.640 3.960 0.000 0.000 0.251 111 G C 0.155 175.227 174.900 0.287 0.000 1.008 111 G CA -0.147 45.047 45.100 0.155 0.000 0.724 111 G HN 0.382 nan 8.290 nan 0.000 0.514 112 R N -0.754 119.918 120.500 0.287 0.000 2.668 112 R HA 0.623 4.963 4.340 0.000 0.000 0.279 112 R C 0.565 176.916 176.300 0.085 0.000 0.976 112 R CA -1.082 55.144 56.100 0.208 0.000 0.978 112 R CB 1.284 31.666 30.300 0.136 0.000 1.133 112 R HN 0.230 nan 8.270 nan 0.000 0.484 113 I N 2.549 123.006 120.570 -0.188 0.000 2.505 113 I HA -0.072 4.098 4.170 0.000 0.000 0.287 113 I C 1.320 177.346 176.117 -0.151 0.000 1.104 113 I CA 0.261 61.249 61.300 -0.521 0.000 1.387 113 I CB 0.929 38.414 38.000 -0.859 0.000 1.404 113 I HN 0.576 nan 8.210 nan 0.000 0.528 114 Q N 4.626 124.350 119.800 -0.127 0.000 2.259 114 Q HA 0.019 4.359 4.340 0.000 0.000 0.201 114 Q C 0.411 176.423 176.000 0.019 0.000 0.938 114 Q CA 0.898 56.703 55.803 0.002 0.000 0.872 114 Q CB 0.539 29.288 28.738 0.019 0.000 0.971 114 Q HN 0.826 nan 8.270 nan 0.000 0.494 115 T N -2.004 112.526 114.554 -0.039 0.000 2.956 115 T HA 0.588 4.938 4.350 0.000 0.000 0.312 115 T C -0.822 173.862 174.700 -0.027 0.000 1.151 115 T CA -0.872 61.228 62.100 0.000 0.000 1.024 115 T CB 1.435 70.307 68.868 0.005 0.000 1.140 115 T HN 0.097 nan 8.240 nan 0.000 0.473 116 M N 2.427 122.056 119.600 0.048 0.000 2.386 116 M HA 0.475 4.955 4.480 0.000 0.000 0.293 116 M C -2.010 174.342 176.300 0.087 0.000 1.120 116 M CA -0.338 54.994 55.300 0.054 0.000 0.909 116 M CB 2.233 34.922 32.600 0.148 0.000 1.661 116 M HN 0.981 nan 8.290 nan 0.000 0.452 117 Q N 2.689 122.555 119.800 0.111 0.000 2.304 117 Q HA 0.763 5.103 4.340 0.000 0.000 0.270 117 Q C -1.113 175.006 176.000 0.198 0.000 1.035 117 Q CA -0.665 55.213 55.803 0.126 0.000 0.781 117 Q CB 2.430 31.197 28.738 0.047 0.000 1.261 117 Q HN 0.781 nan 8.270 nan 0.000 0.444 118 A N 2.593 125.534 122.820 0.203 0.000 2.288 118 A HA 0.633 4.953 4.320 0.000 0.000 0.320 118 A C -1.513 176.223 177.584 0.254 0.000 1.217 118 A CA -0.364 51.898 52.037 0.375 0.000 0.840 118 A CB 0.348 19.670 19.000 0.537 0.000 1.179 118 A HN 0.624 nan 8.150 nan 0.000 0.504 119 Y N 3.767 124.219 120.300 0.255 0.000 2.335 119 Y HA 0.598 5.148 4.550 0.000 0.000 0.339 119 Y C 0.174 176.245 175.900 0.286 0.000 0.987 119 Y CA -0.140 58.055 58.100 0.159 0.000 1.140 119 Y CB 0.800 39.296 38.460 0.061 0.000 1.173 119 Y HN 0.791 nan 8.280 nan 0.000 0.486 120 W N 1.011 122.383 121.300 0.120 0.000 3.138 120 W HA 0.534 5.194 4.660 0.001 0.000 0.332 120 W C -1.771 174.775 176.519 0.045 0.000 1.090 120 W CA -0.743 56.639 57.345 0.062 0.000 1.091 120 W CB 0.483 29.954 29.460 0.018 0.000 1.445 120 W HN 0.587 nan 8.180 nan 0.000 0.559 121 S N -0.788 115.078 115.700 0.276 0.000 2.727 121 S HA 0.261 4.732 4.470 0.000 0.000 0.278 121 S C 0.592 175.370 174.600 0.297 0.000 1.186 121 S CA 0.038 58.285 58.200 0.078 0.000 0.836 121 S CB 1.738 64.923 63.200 -0.025 0.000 1.186 121 S HN 0.713 nan 8.310 nan 0.000 0.499 122 E N 1.121 121.430 120.200 0.181 0.000 2.333 122 E HA -0.106 4.245 4.350 0.000 0.000 0.198 122 E C 1.848 178.519 176.600 0.119 0.000 1.007 122 E CA 1.681 58.182 56.400 0.168 0.000 0.845 122 E CB -1.099 28.667 29.700 0.109 0.000 0.766 122 E HN 0.930 nan 8.360 nan 0.000 0.507 123 V N -1.278 118.697 119.914 0.101 0.000 3.078 123 V HA -0.052 4.068 4.120 0.000 0.000 0.265 123 V C 1.045 177.188 176.094 0.081 0.000 1.122 123 V CA 1.623 63.967 62.300 0.074 0.000 1.141 123 V CB -1.151 30.708 31.823 0.059 0.000 0.735 123 V HN 0.061 nan 8.190 nan 0.000 0.498 124 N N -0.114 118.659 118.700 0.121 0.000 2.236 124 N HA 0.382 5.122 4.740 0.000 0.000 0.196 124 N C 0.165 175.712 175.510 0.061 0.000 1.114 124 N CA -0.186 52.924 53.050 0.100 0.000 0.859 124 N CB 0.309 38.889 38.487 0.154 0.000 0.982 124 N HN 0.414 nan 8.380 nan 0.000 0.493 125 L N 0.783 122.051 121.223 0.074 0.000 2.418 125 L HA 0.424 4.765 4.340 0.000 0.000 0.265 125 L C 0.106 176.987 176.870 0.018 0.000 1.143 125 L CA -0.388 54.472 54.840 0.033 0.000 0.809 125 L CB 1.083 43.176 42.059 0.058 0.000 1.124 125 L HN 0.069 nan 8.230 nan 0.000 0.456 126 S N 0.491 116.191 115.700 0.000 0.000 2.543 126 S HA 0.629 5.100 4.470 0.000 0.000 0.271 126 S C -0.895 173.702 174.600 -0.004 0.000 1.148 126 S CA -0.932 57.268 58.200 0.001 0.000 0.914 126 S CB 1.401 64.599 63.200 -0.003 0.000 1.096 126 S HN 0.185 nan 8.310 nan 0.000 0.471 127 V N 1.519 121.433 119.914 0.000 0.000 2.973 127 V HA 1.074 5.194 4.120 0.000 0.000 0.314 127 V C 0.842 176.935 176.094 -0.002 0.000 1.066 127 V CA -0.041 62.258 62.300 -0.002 0.000 1.021 127 V CB 0.914 32.738 31.823 0.002 0.000 1.076 127 V HN 1.513 nan 8.190 nan 0.000 0.462 128 R N 0.000 120.498 120.500 -0.003 0.000 2.786 128 R HA 0.000 4.340 4.340 0.000 0.000 0.208 128 R CA 0.000 nan 56.100 nan 0.000 0.921 128 R CB 0.000 nan 30.300 nan 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535