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 3jqq_1_E DATA FIRST_RESID 5 DATA SEQUENCE NFINLYTVKN PLKCKIVDKI NLVRPNSPNE VYHLEINHNG LFKYLEGHTC DATA SEQUENCE GIIPYYNXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXQRCARLYS DATA SEQUENCE ISSSNNMENL SVAIKIHKYE XXXXXXXXXN YGYCSGFIKN LKINDDIYLT DATA SEQUENCE GAHGYFNLPN DAIQKNTNFI FIATGTGISP YISFLKKLFA YDKNNLYNRN DATA SEQUENCE SNYTGYITIY YGVYNEDSIL YLNELEYFQK MYPNNINIHY VFSYXXXXXX DATA SEQUENCE TSFYVQDEIY KRKTEFLNLF NXYKCELYIC GKKSIRYKVM DILKSXXXXX DATA SEQUENCE XXXKKRVHVE VY 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.299 175.510 -0.352 0.000 1.280 5 N CA 0.000 52.823 53.050 -0.378 0.000 0.885 5 N CB 0.000 38.398 38.487 -0.148 0.000 1.341 6 F N 1.695 121.602 119.950 -0.073 0.000 2.693 6 F HA 0.415 4.997 4.527 0.091 0.000 0.303 6 F C 0.513 176.137 175.800 -0.295 0.000 1.097 6 F CA -0.452 57.443 58.000 -0.174 0.000 1.330 6 F CB 0.315 39.228 39.000 -0.144 0.000 1.067 6 F HN 0.309 nan 8.300 nan 0.000 0.565 7 I N 1.283 121.770 120.570 -0.138 0.000 2.533 7 I HA -0.026 4.199 4.170 0.092 0.000 0.284 7 I C 0.757 176.747 176.117 -0.212 0.000 1.109 7 I CA 0.430 61.584 61.300 -0.244 0.000 1.412 7 I CB -0.296 37.594 38.000 -0.184 0.000 1.396 7 I HN 0.273 nan 8.210 nan 0.000 0.543 8 N N 3.225 121.746 118.700 -0.298 0.000 2.782 8 N HA -0.217 4.579 4.740 0.092 0.000 0.251 8 N C 0.915 176.311 175.510 -0.191 0.000 1.101 8 N CA 0.130 53.058 53.050 -0.204 0.000 0.764 8 N CB -1.033 37.396 38.487 -0.096 0.000 1.122 8 N HN 0.547 nan 8.380 nan 0.000 0.561 9 L N -0.974 120.078 121.223 -0.285 0.000 2.265 9 L HA -0.094 4.301 4.340 0.092 0.000 0.215 9 L C 0.194 176.676 176.870 -0.646 0.000 1.117 9 L CA 1.364 55.931 54.840 -0.455 0.000 0.782 9 L CB -0.249 41.468 42.059 -0.569 0.000 0.914 9 L HN 0.231 nan 8.230 nan 0.000 0.441 10 Y N -1.090 119.147 120.300 -0.104 0.000 2.425 10 Y HA 0.447 5.052 4.550 0.092 0.000 0.344 10 Y C 0.462 176.371 175.900 0.015 0.000 0.969 10 Y CA -1.009 57.080 58.100 -0.019 0.000 1.052 10 Y CB 1.907 40.390 38.460 0.039 0.000 1.215 10 Y HN -0.165 nan 8.280 nan 0.000 0.451 11 T N -3.074 111.592 114.554 0.185 0.000 2.716 11 T HA 0.334 4.739 4.350 0.092 0.000 0.286 11 T C 0.730 175.494 174.700 0.108 0.000 1.052 11 T CA -0.284 61.899 62.100 0.138 0.000 1.024 11 T CB 0.695 69.617 68.868 0.090 0.000 1.349 11 T HN 0.511 nan 8.240 nan 0.000 0.525 12 V N -0.747 119.219 119.914 0.086 0.000 2.759 12 V HA 0.069 4.244 4.120 0.092 0.000 0.256 12 V C 2.072 178.219 176.094 0.088 0.000 1.080 12 V CA 1.196 63.536 62.300 0.066 0.000 1.101 12 V CB -1.257 30.610 31.823 0.074 0.000 0.698 12 V HN 0.829 nan 8.190 nan 0.000 0.477 13 K N 1.979 122.432 120.400 0.089 0.000 2.211 13 K HA 0.101 4.476 4.320 0.092 0.000 0.201 13 K C 0.673 177.338 176.600 0.109 0.000 1.052 13 K CA 0.976 57.323 56.287 0.099 0.000 0.973 13 K CB -0.013 32.531 32.500 0.074 0.000 0.766 13 K HN 0.763 nan 8.250 nan 0.000 0.466 14 N N 0.817 119.581 118.700 0.107 0.000 2.765 14 N HA 0.177 4.972 4.740 0.092 0.000 0.277 14 N C -3.130 172.496 175.510 0.193 0.000 1.750 14 N CA -1.375 51.760 53.050 0.142 0.000 0.827 14 N CB 0.987 39.555 38.487 0.135 0.000 1.200 14 N HN -0.140 nan 8.380 nan 0.000 0.494 15 P HA 0.178 nan 4.420 nan 0.000 0.277 15 P C -0.083 177.227 177.300 0.016 0.000 1.240 15 P CA -0.693 62.421 63.100 0.024 0.000 0.798 15 P CB 1.439 32.998 31.700 -0.236 0.000 0.979 16 L N 2.397 123.497 121.223 -0.204 0.000 2.319 16 L HA 0.257 4.652 4.340 0.092 0.000 0.280 16 L C 0.616 177.324 176.870 -0.271 0.000 1.099 16 L CA -0.116 54.498 54.840 -0.376 0.000 0.828 16 L CB -0.100 41.478 42.059 -0.801 0.000 1.150 16 L HN 0.295 nan 8.230 nan 0.000 0.442 17 K N 4.754 125.005 120.400 -0.249 0.000 2.316 17 K HA 0.389 4.764 4.320 0.092 0.000 0.289 17 K C -1.181 175.212 176.600 -0.345 0.000 1.070 17 K CA -0.376 55.626 56.287 -0.476 0.000 0.928 17 K CB 0.139 32.472 32.500 -0.279 0.000 1.039 17 K HN 0.751 nan 8.250 nan 0.000 0.480 18 C N 3.016 122.078 119.300 -0.396 0.000 2.822 18 C HA 0.584 5.099 4.460 0.092 0.000 0.341 18 C C -0.741 174.116 174.990 -0.220 0.000 1.301 18 C CA -1.037 57.837 59.018 -0.239 0.000 1.706 18 C CB 1.728 29.346 27.740 -0.203 0.000 2.178 18 C HN 0.761 nan 8.230 nan 0.000 0.481 19 K N 0.832 121.139 120.400 -0.156 0.000 2.375 19 K HA 0.554 4.929 4.320 0.092 0.000 0.249 19 K C -1.174 175.350 176.600 -0.127 0.000 0.942 19 K CA -0.568 55.639 56.287 -0.134 0.000 0.806 19 K CB 1.551 33.987 32.500 -0.107 0.000 1.227 19 K HN 0.425 nan 8.250 nan 0.000 0.430 20 I N 3.579 124.072 120.570 -0.129 0.000 2.436 20 I HA -0.028 4.198 4.170 0.092 0.000 0.289 20 I C 1.322 177.372 176.117 -0.111 0.000 1.083 20 I CA 0.330 61.548 61.300 -0.137 0.000 1.372 20 I CB 0.630 38.533 38.000 -0.161 0.000 1.408 20 I HN 0.471 nan 8.210 nan 0.000 0.516 21 V N 4.827 124.681 119.914 -0.100 0.000 2.500 21 V HA 0.051 4.226 4.120 0.092 0.000 0.243 21 V C 0.635 176.690 176.094 -0.065 0.000 1.039 21 V CA 1.283 63.539 62.300 -0.074 0.000 1.053 21 V CB -0.209 31.579 31.823 -0.058 0.000 0.695 21 V HN 0.752 nan 8.190 nan 0.000 0.463 22 D N -0.980 119.377 120.400 -0.071 0.000 2.602 22 D HA 0.412 5.107 4.640 0.092 0.000 0.236 22 D C -1.192 175.061 176.300 -0.077 0.000 1.209 22 D CA -0.552 53.419 54.000 -0.050 0.000 0.831 22 D CB 2.408 43.215 40.800 0.011 0.000 1.478 22 D HN 0.087 nan 8.370 nan 0.000 0.438 23 K N 2.886 123.245 120.400 -0.067 0.000 2.652 23 K HA 0.440 4.816 4.320 0.092 0.000 0.249 23 K C -1.659 174.922 176.600 -0.031 0.000 0.986 23 K CA -0.609 55.618 56.287 -0.101 0.000 0.867 23 K CB 0.830 33.200 32.500 -0.216 0.000 1.201 23 K HN 0.285 nan 8.250 nan 0.000 0.450 24 I N 2.801 123.425 120.570 0.090 0.000 2.498 24 I HA 0.205 4.431 4.170 0.092 0.000 0.290 24 I C -0.332 175.929 176.117 0.241 0.000 1.032 24 I CA -0.989 60.394 61.300 0.138 0.000 1.073 24 I CB 1.569 39.653 38.000 0.141 0.000 1.251 24 I HN 0.656 nan 8.210 nan 0.000 0.426 25 N N 5.578 124.410 118.700 0.219 0.000 2.431 25 N HA 0.141 4.936 4.740 0.092 0.000 0.265 25 N C 0.558 176.060 175.510 -0.014 0.000 1.184 25 N CA 0.270 53.408 53.050 0.147 0.000 0.943 25 N CB 0.738 39.295 38.487 0.117 0.000 1.080 25 N HN 0.608 nan 8.380 nan 0.000 0.477 26 L N 2.713 123.876 121.223 -0.101 0.000 2.509 26 L HA 0.113 4.509 4.340 0.092 0.000 0.222 26 L C 0.297 177.084 176.870 -0.139 0.000 1.123 26 L CA 0.012 54.755 54.840 -0.162 0.000 0.856 26 L CB 0.085 41.995 42.059 -0.249 0.000 0.985 26 L HN 0.451 nan 8.230 nan 0.000 0.456 27 V N -2.890 116.946 119.914 -0.129 0.000 2.732 27 V HA 0.527 4.703 4.120 0.092 0.000 0.310 27 V C 0.055 176.102 176.094 -0.079 0.000 1.053 27 V CA -1.175 61.065 62.300 -0.100 0.000 0.957 27 V CB 1.771 33.525 31.823 -0.116 0.000 1.018 27 V HN 0.022 nan 8.190 nan 0.000 0.452 28 R N 3.166 123.626 120.500 -0.067 0.000 2.583 28 R HA 0.501 4.897 4.340 0.092 0.000 0.268 28 R C -1.602 174.659 176.300 -0.066 0.000 1.101 28 R CA -1.821 54.243 56.100 -0.061 0.000 1.180 28 R CB 0.232 30.497 30.300 -0.059 0.000 1.128 28 R HN 0.619 nan 8.270 nan 0.000 0.568 29 P HA -0.071 nan 4.420 nan 0.000 0.226 29 P C -0.584 176.676 177.300 -0.066 0.000 1.153 29 P CA 1.239 64.305 63.100 -0.057 0.000 0.777 29 P CB 0.198 31.871 31.700 -0.044 0.000 0.794 30 N N -0.545 118.108 118.700 -0.078 0.000 2.376 30 N HA 0.093 4.889 4.740 0.092 0.000 0.249 30 N C -0.114 175.339 175.510 -0.095 0.000 1.140 30 N CA -0.181 52.815 53.050 -0.090 0.000 0.870 30 N CB 0.174 38.596 38.487 -0.107 0.000 1.124 30 N HN -0.041 nan 8.380 nan 0.000 0.505 31 S N 0.988 116.632 115.700 -0.092 0.000 2.489 31 S HA 0.323 4.849 4.470 0.092 0.000 0.291 31 S C -1.625 172.882 174.600 -0.155 0.000 1.151 31 S CA -1.705 56.434 58.200 -0.101 0.000 1.082 31 S CB 0.875 64.024 63.200 -0.084 0.000 1.019 31 S HN 0.117 nan 8.310 nan 0.000 0.492 32 P HA 0.059 nan 4.420 nan 0.000 0.245 32 P C -0.387 176.791 177.300 -0.203 0.000 1.212 32 P CA 0.205 63.145 63.100 -0.266 0.000 0.774 32 P CB -0.295 31.127 31.700 -0.463 0.000 0.999 33 N N 0.020 118.611 118.700 -0.181 0.000 2.404 33 N HA 0.275 5.071 4.740 0.092 0.000 0.297 33 N C -0.906 174.500 175.510 -0.174 0.000 1.163 33 N CA -0.698 52.257 53.050 -0.160 0.000 0.864 33 N CB 2.037 40.438 38.487 -0.143 0.000 1.247 33 N HN -0.154 nan 8.380 nan 0.000 0.510 34 E N 1.263 121.344 120.200 -0.198 0.000 2.129 34 E HA 0.366 4.771 4.350 0.092 0.000 0.268 34 E C -1.610 174.748 176.600 -0.403 0.000 0.900 34 E CA -0.699 55.518 56.400 -0.305 0.000 0.755 34 E CB 1.319 30.891 29.700 -0.214 0.000 1.117 34 E HN 0.377 nan 8.360 nan 0.000 0.410 35 V N 5.365 124.960 119.914 -0.532 0.000 2.686 35 V HA 0.367 4.542 4.120 0.092 0.000 0.306 35 V C -1.252 174.521 176.094 -0.534 0.000 1.065 35 V CA -0.770 61.282 62.300 -0.414 0.000 0.894 35 V CB 1.386 33.084 31.823 -0.208 0.000 1.004 35 V HN 0.617 nan 8.190 nan 0.000 0.424 36 Y N 2.082 122.340 120.300 -0.070 0.000 2.364 36 Y HA 0.523 5.136 4.550 0.105 0.000 0.340 36 Y C 0.088 175.955 175.900 -0.055 0.000 0.975 36 Y CA -0.728 57.329 58.100 -0.072 0.000 1.089 36 Y CB 1.734 40.134 38.460 -0.101 0.000 1.192 36 Y HN 0.790 nan 8.280 nan 0.000 0.454 37 H N 3.950 123.049 119.070 0.048 0.000 2.723 37 H HA 0.432 5.041 4.556 0.089 0.000 0.294 37 H C -1.346 173.987 175.328 0.008 0.000 1.079 37 H CA -0.243 55.811 56.048 0.009 0.000 1.411 37 H CB 0.329 30.078 29.762 -0.021 0.000 1.439 37 H HN 0.589 nan 8.280 nan 0.000 0.474 38 L N 5.021 126.012 121.223 -0.387 0.000 2.282 38 L HA 0.295 4.690 4.340 0.092 0.000 0.288 38 L C 0.261 176.839 176.870 -0.486 0.000 1.033 38 L CA -0.470 54.155 54.840 -0.358 0.000 0.807 38 L CB 1.384 43.278 42.059 -0.274 0.000 1.209 38 L HN 0.683 nan 8.230 nan 0.000 0.423 39 E N 4.633 124.642 120.200 -0.317 0.000 2.134 39 E HA 0.473 4.878 4.350 0.092 0.000 0.278 39 E C -1.157 175.358 176.600 -0.143 0.000 0.959 39 E CA -0.514 55.768 56.400 -0.196 0.000 0.783 39 E CB 1.185 30.854 29.700 -0.053 0.000 1.095 39 E HN 0.473 nan 8.360 nan 0.000 0.399 40 I N 4.081 124.579 120.570 -0.120 0.000 2.418 40 I HA 0.196 4.421 4.170 0.092 0.000 0.287 40 I C -0.240 175.851 176.117 -0.042 0.000 1.008 40 I CA -1.023 60.214 61.300 -0.105 0.000 1.104 40 I CB 1.568 39.477 38.000 -0.153 0.000 1.264 40 I HN 0.397 nan 8.210 nan 0.000 0.438 41 N N 5.134 123.784 118.700 -0.083 0.000 2.408 41 N HA 0.107 4.902 4.740 0.092 0.000 0.257 41 N C 0.200 175.645 175.510 -0.109 0.000 1.064 41 N CA -0.109 52.864 53.050 -0.129 0.000 0.952 41 N CB 0.393 38.807 38.487 -0.121 0.000 1.093 41 N HN 0.588 nan 8.380 nan 0.000 0.490 42 H N 1.295 120.320 119.070 -0.075 0.000 2.674 42 H HA 0.435 5.047 4.556 0.092 0.000 0.274 42 H C -0.119 175.193 175.328 -0.026 0.000 1.121 42 H CA -0.564 55.439 56.048 -0.075 0.000 1.132 42 H CB -0.076 29.654 29.762 -0.053 0.000 1.606 42 H HN 0.404 nan 8.280 nan 0.000 0.558 43 N N 0.682 119.242 118.700 -0.234 0.000 2.741 43 N HA -0.171 4.624 4.740 0.092 0.000 0.251 43 N C 1.290 176.749 175.510 -0.085 0.000 1.112 43 N CA 1.302 54.273 53.050 -0.131 0.000 0.750 43 N CB -1.498 36.966 38.487 -0.039 0.000 1.119 43 N HN 0.945 nan 8.380 nan 0.000 0.561 44 G N -0.706 107.967 108.800 -0.210 0.000 2.166 44 G HA2 -0.336 3.679 3.960 0.092 0.000 0.260 44 G HA3 -0.336 3.679 3.960 0.092 0.000 0.260 44 G C 0.870 175.927 174.900 0.262 0.000 0.986 44 G CA 0.676 45.810 45.100 0.058 0.000 0.683 44 G HN 0.471 nan 8.290 nan 0.000 0.527 45 L N -1.408 120.034 121.223 0.365 0.000 2.477 45 L HA 0.386 4.782 4.340 0.092 0.000 0.220 45 L C 1.233 178.299 176.870 0.327 0.000 1.106 45 L CA -0.133 54.878 54.840 0.285 0.000 0.851 45 L CB 0.139 42.333 42.059 0.225 0.000 0.994 45 L HN 0.272 nan 8.230 nan 0.000 0.462 46 F N 2.458 122.503 119.950 0.159 0.000 2.421 46 F HA 0.207 4.790 4.527 0.093 0.000 0.358 46 F C 0.471 176.232 175.800 -0.066 0.000 1.115 46 F CA -0.560 57.389 58.000 -0.085 0.000 1.160 46 F CB 0.319 39.013 39.000 -0.510 0.000 1.123 46 F HN -0.221 nan 8.300 nan 0.000 0.508 47 K N 7.423 127.576 120.400 -0.413 0.000 2.183 47 K HA 0.305 4.680 4.320 0.092 0.000 0.274 47 K C -1.185 175.165 176.600 -0.417 0.000 1.009 47 K CA -0.416 55.515 56.287 -0.592 0.000 0.888 47 K CB 1.687 33.631 32.500 -0.926 0.000 1.078 47 K HN 0.740 nan 8.250 nan 0.000 0.459 48 Y N -0.724 119.337 120.300 -0.398 0.000 2.689 48 Y HA 0.590 5.196 4.550 0.094 0.000 0.333 48 Y C -1.683 174.376 175.900 0.265 0.000 1.208 48 Y CA -1.390 56.763 58.100 0.088 0.000 1.055 48 Y CB 1.066 39.652 38.460 0.210 0.000 1.304 48 Y HN 0.325 nan 8.280 nan 0.000 0.455 49 L N 2.118 123.698 121.223 0.595 0.000 2.362 49 L HA 0.495 4.890 4.340 0.092 0.000 0.271 49 L C -0.671 176.303 176.870 0.173 0.000 1.002 49 L CA -1.257 53.685 54.840 0.170 0.000 0.818 49 L CB 1.943 44.023 42.059 0.034 0.000 1.298 49 L HN 0.651 nan 8.230 nan 0.000 0.420 50 E N 1.516 121.799 120.200 0.139 0.000 2.708 50 E HA 0.208 4.614 4.350 0.092 0.000 0.260 50 E C 0.933 177.653 176.600 0.201 0.000 0.937 50 E CA 1.605 58.119 56.400 0.190 0.000 0.953 50 E CB 0.148 29.974 29.700 0.210 0.000 0.915 50 E HN 0.786 nan 8.360 nan 0.000 0.487 51 G N 2.421 111.244 108.800 0.038 0.000 2.254 51 G HA2 -0.281 3.734 3.960 0.092 0.000 0.225 51 G HA3 -0.281 3.734 3.960 0.092 0.000 0.225 51 G C 0.038 175.038 174.900 0.166 0.000 1.003 51 G CA 0.017 45.146 45.100 0.048 0.000 0.622 51 G HN 0.697 nan 8.290 nan 0.000 0.507 52 H N 1.920 121.101 119.070 0.186 0.000 2.771 52 H HA 0.463 5.074 4.556 0.091 0.000 0.364 52 H C 1.152 176.531 175.328 0.086 0.000 1.133 52 H CA 0.821 56.963 56.048 0.156 0.000 1.423 52 H CB 0.798 30.685 29.762 0.208 0.000 1.425 52 H HN 0.422 nan 8.280 nan 0.000 0.606 53 T N -0.288 114.407 114.554 0.235 0.000 2.952 53 T HA 0.522 4.927 4.350 0.092 0.000 0.286 53 T C 0.037 174.847 174.700 0.184 0.000 1.024 53 T CA -1.019 61.152 62.100 0.117 0.000 1.029 53 T CB 0.830 69.717 68.868 0.032 0.000 1.094 53 T HN 0.765 nan 8.240 nan 0.000 0.515 54 C N -0.283 119.087 119.300 0.116 0.000 2.667 54 C HA 0.990 5.506 4.460 0.092 0.000 0.323 54 C C 0.685 175.752 174.990 0.129 0.000 1.214 54 C CA -0.719 58.403 59.018 0.174 0.000 1.721 54 C CB 0.628 28.264 27.740 -0.174 0.000 2.275 54 C HN 1.258 nan 8.230 nan 0.000 0.491 55 G N 1.121 110.028 108.800 0.178 0.000 2.348 55 G HA2 0.658 4.673 3.960 0.092 0.000 0.312 55 G HA3 0.658 4.673 3.960 0.092 0.000 0.312 55 G C -0.986 173.960 174.900 0.076 0.000 1.126 55 G CA -0.623 44.514 45.100 0.060 0.000 0.865 55 G HN 0.883 nan 8.290 nan 0.000 0.474 56 I N 1.926 122.570 120.570 0.122 0.000 2.378 56 I HA 0.313 4.538 4.170 0.092 0.000 0.291 56 I C -0.325 175.829 176.117 0.061 0.000 0.992 56 I CA -0.659 60.706 61.300 0.107 0.000 1.154 56 I CB 2.127 40.232 38.000 0.175 0.000 1.315 56 I HN 0.238 nan 8.210 nan 0.000 0.448 57 I N 8.203 128.774 120.570 0.002 0.000 2.307 57 I HA 0.279 4.505 4.170 0.092 0.000 0.287 57 I C -2.272 173.697 176.117 -0.247 0.000 1.054 57 I CA -1.900 59.379 61.300 -0.035 0.000 1.218 57 I CB 0.623 38.621 38.000 -0.003 0.000 1.398 57 I HN 0.187 nan 8.210 nan 0.000 0.475 58 P HA 0.017 nan 4.420 nan 0.000 0.268 58 P C -0.717 176.062 177.300 -0.869 0.000 1.204 58 P CA 0.221 62.538 63.100 -1.304 0.000 0.768 58 P CB 0.080 31.213 31.700 -0.945 0.000 0.842 59 Y N -1.080 118.586 120.300 -1.056 0.000 4.079 59 Y HA -0.268 4.337 4.550 0.092 0.000 0.223 59 Y C 0.246 176.058 175.900 -0.146 0.000 1.155 59 Y CA 0.403 58.319 58.100 -0.308 0.000 1.805 59 Y CB -3.168 35.184 38.460 -0.180 0.000 1.571 59 Y HN 0.373 nan 8.280 nan 0.000 0.654 60 Y N 2.006 122.195 120.300 -0.185 0.000 2.442 60 Y HA 0.383 4.988 4.550 0.092 0.000 0.330 60 Y C 0.710 176.409 175.900 -0.335 0.000 1.129 60 Y CA -0.064 57.860 58.100 -0.292 0.000 1.365 60 Y CB 0.487 38.653 38.460 -0.491 0.000 1.233 60 Y HN 0.284 nan 8.280 nan 0.000 0.529 98 R N 0.383 120.913 120.500 0.051 0.000 2.459 98 R HA 0.389 4.784 4.340 0.092 0.000 0.301 98 R C -0.924 175.418 176.300 0.069 0.000 1.286 98 R CA 0.008 56.168 56.100 0.099 0.000 1.046 98 R CB -0.281 30.092 30.300 0.121 0.000 1.071 98 R HN 0.329 nan 8.270 nan 0.000 0.512 99 C N 3.301 122.652 119.300 0.086 0.000 2.455 99 C HA 0.587 5.103 4.460 0.092 0.000 0.321 99 C C 0.505 175.541 174.990 0.076 0.000 1.102 99 C CA -0.923 58.122 59.018 0.045 0.000 1.413 99 C CB 0.619 28.342 27.740 -0.029 0.000 1.952 99 C HN 0.905 nan 8.230 nan 0.000 0.428 100 A N 4.415 127.253 122.820 0.030 0.000 2.327 100 A HA 0.825 5.201 4.320 0.092 0.000 0.283 100 A C -0.039 177.525 177.584 -0.033 0.000 1.127 100 A CA -0.313 51.733 52.037 0.014 0.000 0.810 100 A CB 0.596 19.591 19.000 -0.008 0.000 1.066 100 A HN 0.809 nan 8.150 nan 0.000 0.492 101 R N 1.687 122.174 120.500 -0.023 0.000 2.664 101 R HA 0.553 4.948 4.340 0.092 0.000 0.286 101 R C -1.084 174.976 176.300 -0.400 0.000 0.967 101 R CA -0.619 55.367 56.100 -0.189 0.000 0.933 101 R CB 0.940 31.173 30.300 -0.112 0.000 1.146 101 R HN 0.668 nan 8.270 nan 0.000 0.468 102 L N 2.534 123.390 121.223 -0.612 0.000 2.357 102 L HA 0.471 4.866 4.340 0.092 0.000 0.273 102 L C -0.727 175.575 176.870 -0.948 0.000 1.080 102 L CA -0.526 53.972 54.840 -0.569 0.000 0.803 102 L CB 0.463 42.271 42.059 -0.418 0.000 1.174 102 L HN 0.454 nan 8.230 nan 0.000 0.443 103 Y N -0.184 120.027 120.300 -0.149 0.000 2.470 103 Y HA 0.235 4.835 4.550 0.084 0.000 0.341 103 Y C 0.017 175.837 175.900 -0.133 0.000 1.021 103 Y CA -0.844 57.165 58.100 -0.151 0.000 1.025 103 Y CB 2.086 40.481 38.460 -0.108 0.000 1.266 103 Y HN 0.401 nan 8.280 nan 0.000 0.448 104 S N 3.532 119.236 115.700 0.006 0.000 2.488 104 S HA 0.293 4.818 4.470 0.092 0.000 0.278 104 S C 0.052 174.622 174.600 -0.050 0.000 1.259 104 S CA -0.425 57.753 58.200 -0.038 0.000 1.061 104 S CB -0.191 62.964 63.200 -0.074 0.000 0.910 104 S HN 0.406 nan 8.310 nan 0.000 0.491 105 I N 3.584 124.100 120.570 -0.090 0.000 2.581 105 I HA -0.020 4.206 4.170 0.092 0.000 0.285 105 I C 1.273 177.302 176.117 -0.147 0.000 1.129 105 I CA 0.009 61.204 61.300 -0.174 0.000 1.397 105 I CB 0.661 38.459 38.000 -0.336 0.000 1.399 105 I HN 0.712 nan 8.210 nan 0.000 0.537 106 S N 2.662 118.281 115.700 -0.136 0.000 2.597 106 S HA 0.127 4.653 4.470 0.092 0.000 0.224 106 S C 0.510 175.004 174.600 -0.177 0.000 0.955 106 S CA -0.459 57.617 58.200 -0.207 0.000 0.933 106 S CB -0.195 62.864 63.200 -0.236 0.000 0.788 106 S HN 0.668 nan 8.310 nan 0.000 0.488 107 S N 1.294 116.965 115.700 -0.049 0.000 2.689 107 S HA 0.783 5.308 4.470 0.092 0.000 0.306 107 S C -0.130 174.584 174.600 0.189 0.000 1.104 107 S CA -0.414 57.823 58.200 0.063 0.000 0.973 107 S CB 1.530 64.805 63.200 0.125 0.000 1.121 107 S HN 0.499 nan 8.310 nan 0.000 0.523 108 S N 0.398 116.204 115.700 0.178 0.000 2.690 108 S HA 0.405 4.931 4.470 0.092 0.000 0.291 108 S C 0.590 175.246 174.600 0.094 0.000 1.138 108 S CA -0.625 57.662 58.200 0.145 0.000 1.013 108 S CB 0.617 63.870 63.200 0.087 0.000 1.053 108 S HN 0.692 nan 8.310 nan 0.000 0.539 109 N N 2.324 120.954 118.700 -0.117 0.000 2.132 109 N HA -0.191 4.605 4.740 0.092 0.000 0.191 109 N C 1.508 176.967 175.510 -0.086 0.000 1.015 109 N CA 1.960 54.839 53.050 -0.285 0.000 0.864 109 N CB -0.500 37.836 38.487 -0.253 0.000 1.006 109 N HN 0.817 nan 8.380 nan 0.000 0.430 110 N N -0.054 118.642 118.700 -0.006 0.000 2.515 110 N HA -0.079 4.717 4.740 0.092 0.000 0.185 110 N C -0.123 175.421 175.510 0.056 0.000 1.109 110 N CA 0.308 53.373 53.050 0.024 0.000 0.903 110 N CB -0.044 38.464 38.487 0.035 0.000 0.969 110 N HN 0.311 nan 8.380 nan 0.000 0.450 111 M N 0.704 120.360 119.600 0.094 0.000 2.274 111 M HA 0.128 4.664 4.480 0.092 0.000 0.344 111 M C 1.568 177.932 176.300 0.106 0.000 1.161 111 M CA -0.304 55.062 55.300 0.110 0.000 1.126 111 M CB 1.985 34.675 32.600 0.150 0.000 1.522 111 M HN -0.002 nan 8.290 nan 0.000 0.461 112 E N 1.775 122.009 120.200 0.056 0.000 2.031 112 E HA -0.135 4.271 4.350 0.092 0.000 0.193 112 E C 0.097 176.674 176.600 -0.039 0.000 0.994 112 E CA 1.110 57.510 56.400 -0.001 0.000 0.800 112 E CB 0.402 30.085 29.700 -0.028 0.000 0.752 112 E HN 0.604 nan 8.360 nan 0.000 0.447 113 N N 0.320 119.027 118.700 0.010 0.000 2.476 113 N HA 0.284 5.079 4.740 0.092 0.000 0.276 113 N C -0.524 175.097 175.510 0.185 0.000 1.204 113 N CA -0.399 52.667 53.050 0.025 0.000 0.974 113 N CB 1.238 39.721 38.487 -0.005 0.000 1.204 113 N HN 0.031 nan 8.380 nan 0.000 0.543 114 L N -1.891 119.444 121.223 0.186 0.000 2.341 114 L HA 0.835 5.231 4.340 0.092 0.000 0.267 114 L C -0.065 176.756 176.870 -0.082 0.000 1.009 114 L CA -1.009 53.866 54.840 0.058 0.000 0.819 114 L CB 1.383 43.364 42.059 -0.129 0.000 1.323 114 L HN 0.568 nan 8.230 nan 0.000 0.425 115 S N 0.758 116.389 115.700 -0.116 0.000 2.548 115 S HA 0.968 5.493 4.470 0.092 0.000 0.286 115 S C -0.451 174.059 174.600 -0.151 0.000 1.098 115 S CA -0.163 57.934 58.200 -0.172 0.000 0.930 115 S CB 1.688 64.841 63.200 -0.078 0.000 1.070 115 S HN 1.661 nan 8.310 nan 0.000 0.480 116 V N -1.564 118.245 119.914 -0.175 0.000 3.040 116 V HA 1.016 5.191 4.120 0.092 0.000 0.312 116 V C -0.377 175.727 176.094 0.016 0.000 1.115 116 V CA -1.046 61.211 62.300 -0.073 0.000 0.998 116 V CB 1.263 33.004 31.823 -0.136 0.000 1.042 116 V HN 1.523 nan 8.190 nan 0.000 0.433 117 A N 4.023 126.915 122.820 0.119 0.000 2.291 117 A HA 0.872 5.247 4.320 0.092 0.000 0.311 117 A C -0.615 177.001 177.584 0.053 0.000 1.224 117 A CA -0.529 51.579 52.037 0.119 0.000 0.821 117 A CB 0.351 19.482 19.000 0.218 0.000 1.172 117 A HN 0.885 nan 8.150 nan 0.000 0.494 118 I N 2.751 123.306 120.570 -0.025 0.000 2.382 118 I HA 0.258 4.483 4.170 0.092 0.000 0.285 118 I C 0.257 176.368 176.117 -0.009 0.000 1.007 118 I CA -0.540 60.732 61.300 -0.046 0.000 1.142 118 I CB 1.699 39.553 38.000 -0.243 0.000 1.289 118 I HN 0.699 nan 8.210 nan 0.000 0.453 119 K N 6.816 127.234 120.400 0.030 0.000 2.350 119 K HA 0.303 4.678 4.320 0.092 0.000 0.279 119 K C -0.481 176.062 176.600 -0.095 0.000 1.027 119 K CA -0.449 55.786 56.287 -0.085 0.000 0.969 119 K CB 0.774 33.200 32.500 -0.123 0.000 0.954 119 K HN 0.444 nan 8.250 nan 0.000 0.474 120 I N 5.973 126.475 120.570 -0.113 0.000 2.301 120 I HA 0.099 4.324 4.170 0.092 0.000 0.292 120 I C 0.454 176.558 176.117 -0.021 0.000 1.046 120 I CA -0.293 61.027 61.300 0.034 0.000 1.282 120 I CB 0.338 38.411 38.000 0.121 0.000 1.409 120 I HN 0.601 nan 8.210 nan 0.000 0.484 121 H N 6.199 125.381 119.070 0.187 0.000 2.525 121 H HA 0.447 5.048 4.556 0.075 0.000 0.339 121 H C -0.258 175.150 175.328 0.133 0.000 1.109 121 H CA -0.210 55.934 56.048 0.160 0.000 1.352 121 H CB 1.763 31.634 29.762 0.183 0.000 1.461 121 H HN 0.417 nan 8.280 nan 0.000 0.533 122 K N 1.950 122.444 120.400 0.156 0.000 2.469 122 K HA 0.332 4.707 4.320 0.092 0.000 0.254 122 K C -1.382 175.269 176.600 0.085 0.000 0.939 122 K CA -0.742 55.503 56.287 -0.070 0.000 0.812 122 K CB 2.509 34.873 32.500 -0.228 0.000 1.301 122 K HN 0.533 nan 8.250 nan 0.000 0.433 123 Y N -0.717 119.533 120.300 -0.084 0.000 2.615 123 Y HA 0.705 5.305 4.550 0.083 0.000 0.341 123 Y C -0.211 175.657 175.900 -0.054 0.000 1.089 123 Y CA -1.150 56.926 58.100 -0.039 0.000 1.049 123 Y CB 1.448 39.908 38.460 -0.001 0.000 1.296 123 Y HN 0.813 nan 8.280 nan 0.000 0.470 135 Y N -0.242 119.952 120.300 -0.177 0.000 2.499 135 Y HA 0.621 5.227 4.550 0.092 0.000 0.347 135 Y C 1.244 177.313 175.900 0.281 0.000 0.987 135 Y CA -0.800 57.336 58.100 0.060 0.000 1.044 135 Y CB 1.623 40.135 38.460 0.086 0.000 1.245 135 Y HN 0.566 nan 8.280 nan 0.000 0.461 136 G N 0.661 109.759 108.800 0.497 0.000 2.559 136 G HA2 -0.111 3.905 3.960 0.092 0.000 0.235 136 G HA3 -0.111 3.905 3.960 0.092 0.000 0.235 136 G C 0.363 175.517 174.900 0.423 0.000 1.266 136 G CA 0.057 45.420 45.100 0.438 0.000 0.847 136 G HN 0.825 nan 8.290 nan 0.000 0.583 137 Y N 0.898 121.350 120.300 0.253 0.000 2.030 137 Y HA -0.260 4.344 4.550 0.089 0.000 0.274 137 Y C 2.827 178.885 175.900 0.263 0.000 1.153 137 Y CA 2.147 60.396 58.100 0.249 0.000 1.115 137 Y CB -0.655 37.912 38.460 0.178 0.000 0.969 137 Y HN 0.472 nan 8.280 nan 0.000 0.488 138 C N -0.572 118.871 119.300 0.238 0.000 2.435 138 C HA -0.084 4.431 4.460 0.092 0.000 0.279 138 C C 2.930 178.033 174.990 0.187 0.000 1.321 138 C CA 1.446 60.558 59.018 0.156 0.000 1.752 138 C CB -1.560 26.354 27.740 0.288 0.000 1.959 138 C HN 0.699 nan 8.230 nan 0.000 0.500 139 S N 0.548 116.401 115.700 0.256 0.000 2.365 139 S HA -0.106 4.419 4.470 0.092 0.000 0.225 139 S C 1.999 176.674 174.600 0.126 0.000 1.039 139 S CA 1.743 60.092 58.200 0.247 0.000 1.033 139 S CB -0.850 62.579 63.200 0.381 0.000 0.887 139 S HN 0.825 nan 8.310 nan 0.000 0.447 140 G N 0.603 109.476 108.800 0.122 0.000 2.418 140 G HA2 -0.208 3.807 3.960 0.092 0.000 0.217 140 G HA3 -0.208 3.807 3.960 0.092 0.000 0.217 140 G C 1.244 176.101 174.900 -0.071 0.000 1.158 140 G CA 0.737 45.790 45.100 -0.078 0.000 0.771 140 G HN 0.489 nan 8.290 nan 0.000 0.545 141 F N 1.564 121.379 119.950 -0.225 0.000 2.102 141 F HA -0.066 4.514 4.527 0.089 0.000 0.298 141 F C 2.340 177.957 175.800 -0.303 0.000 1.105 141 F CA 1.026 58.758 58.000 -0.448 0.000 1.239 141 F CB -0.058 38.433 39.000 -0.849 0.000 0.991 141 F HN 0.019 nan 8.300 nan 0.000 0.474 142 I N 0.928 121.310 120.570 -0.314 0.000 2.493 142 I HA -0.229 3.997 4.170 0.092 0.000 0.254 142 I C 2.352 178.274 176.117 -0.324 0.000 1.160 142 I CA 1.250 62.327 61.300 -0.372 0.000 1.445 142 I CB -1.476 36.427 38.000 -0.163 0.000 1.086 142 I HN 0.297 nan 8.210 nan 0.000 0.433 143 K N 1.689 121.947 120.400 -0.236 0.000 2.057 143 K HA -0.139 4.236 4.320 0.092 0.000 0.206 143 K C 1.326 177.745 176.600 -0.302 0.000 1.050 143 K CA 1.647 57.796 56.287 -0.229 0.000 0.935 143 K CB -0.086 32.251 32.500 -0.272 0.000 0.715 143 K HN 0.373 nan 8.250 nan 0.000 0.439 144 N N 0.527 119.045 118.700 -0.303 0.000 2.398 144 N HA 0.094 4.890 4.740 0.092 0.000 0.188 144 N C -0.319 175.012 175.510 -0.298 0.000 1.122 144 N CA -0.391 52.509 53.050 -0.251 0.000 0.866 144 N CB 0.284 38.678 38.487 -0.155 0.000 0.970 144 N HN 0.085 nan 8.380 nan 0.000 0.462 145 L N 1.685 122.651 121.223 -0.429 0.000 2.490 145 L HA 0.074 4.470 4.340 0.092 0.000 0.274 145 L C 0.324 177.004 176.870 -0.316 0.000 1.201 145 L CA 0.543 55.112 54.840 -0.452 0.000 0.869 145 L CB 0.532 42.249 42.059 -0.570 0.000 1.123 145 L HN 0.080 nan 8.230 nan 0.000 0.484 146 K N 3.047 123.302 120.400 -0.242 0.000 2.166 146 K HA 0.425 4.800 4.320 0.092 0.000 0.245 146 K C -0.688 175.813 176.600 -0.166 0.000 0.967 146 K CA -1.135 55.042 56.287 -0.183 0.000 0.863 146 K CB 2.171 34.592 32.500 -0.131 0.000 1.107 146 K HN 0.279 nan 8.250 nan 0.000 0.436 147 I N 2.521 123.008 120.570 -0.139 0.000 2.618 147 I HA -0.107 4.118 4.170 0.092 0.000 0.284 147 I C 0.624 176.683 176.117 -0.096 0.000 1.146 147 I CA 1.176 62.405 61.300 -0.118 0.000 1.425 147 I CB -0.194 37.747 38.000 -0.098 0.000 1.383 147 I HN 0.798 nan 8.210 nan 0.000 0.562 148 N N 2.834 121.478 118.700 -0.094 0.000 2.948 148 N HA -0.202 4.594 4.740 0.092 0.000 0.239 148 N C -0.531 174.933 175.510 -0.076 0.000 0.954 148 N CA 0.996 53.999 53.050 -0.078 0.000 0.941 148 N CB -1.128 37.323 38.487 -0.061 0.000 1.101 148 N HN 0.654 nan 8.380 nan 0.000 0.579 149 D N 0.882 121.226 120.400 -0.093 0.000 2.362 149 D HA 0.106 4.801 4.640 0.092 0.000 0.242 149 D C -0.108 176.149 176.300 -0.071 0.000 1.132 149 D CA 0.207 54.160 54.000 -0.077 0.000 0.907 149 D CB 0.374 41.104 40.800 -0.117 0.000 1.195 149 D HN 0.133 nan 8.370 nan 0.000 0.429 150 D N 0.938 121.324 120.400 -0.023 0.000 2.382 150 D HA 0.306 5.001 4.640 0.092 0.000 0.245 150 D C -0.013 176.279 176.300 -0.014 0.000 1.120 150 D CA 0.170 54.136 54.000 -0.056 0.000 0.890 150 D CB 1.046 41.859 40.800 0.020 0.000 1.201 150 D HN 0.226 nan 8.370 nan 0.000 0.433 151 I N 1.925 122.404 120.570 -0.153 0.000 2.656 151 I HA 0.218 4.443 4.170 0.092 0.000 0.292 151 I C -1.531 174.446 176.117 -0.233 0.000 1.144 151 I CA -0.870 60.413 61.300 -0.028 0.000 1.038 151 I CB 1.465 39.457 38.000 -0.013 0.000 1.244 151 I HN 0.200 nan 8.210 nan 0.000 0.420 152 Y N 6.837 127.108 120.300 -0.048 0.000 2.331 152 Y HA 0.538 5.143 4.550 0.091 0.000 0.338 152 Y C -0.348 175.444 175.900 -0.179 0.000 0.976 152 Y CA -0.484 57.517 58.100 -0.165 0.000 1.137 152 Y CB 1.408 39.684 38.460 -0.308 0.000 1.172 152 Y HN 0.242 nan 8.280 nan 0.000 0.478 153 L N 3.420 124.581 121.223 -0.103 0.000 2.334 153 L HA 0.671 5.067 4.340 0.092 0.000 0.273 153 L C 0.036 176.936 176.870 0.049 0.000 1.013 153 L CA -0.979 53.796 54.840 -0.109 0.000 0.816 153 L CB 2.139 43.969 42.059 -0.382 0.000 1.278 153 L HN 0.596 nan 8.230 nan 0.000 0.431 154 T N -1.400 113.265 114.554 0.185 0.000 2.895 154 T HA 0.579 4.984 4.350 0.092 0.000 0.283 154 T C 0.352 175.366 174.700 0.523 0.000 1.014 154 T CA -0.656 61.647 62.100 0.338 0.000 1.037 154 T CB 1.783 70.832 68.868 0.302 0.000 1.006 154 T HN 0.682 nan 8.240 nan 0.000 0.468 155 G N 0.560 109.559 108.800 0.332 0.000 2.614 155 G HA2 0.464 4.479 3.960 0.092 0.000 0.239 155 G HA3 0.464 4.479 3.960 0.092 0.000 0.239 155 G C 0.409 175.042 174.900 -0.445 0.000 1.240 155 G CA -0.489 44.593 45.100 -0.029 0.000 0.842 155 G HN 1.245 nan 8.290 nan 0.000 0.584 156 A N 1.367 123.896 122.820 -0.486 0.000 2.567 156 A HA 0.375 4.751 4.320 0.092 0.000 0.240 156 A C 0.349 177.498 177.584 -0.725 0.000 1.053 156 A CA 0.265 52.014 52.037 -0.479 0.000 0.755 156 A CB -0.184 18.442 19.000 -0.623 0.000 0.978 156 A HN 0.769 nan 8.150 nan 0.000 0.507 157 H N 0.830 119.786 119.070 -0.190 0.000 2.731 157 H HA 0.664 5.277 4.556 0.093 0.000 0.368 157 H C 0.609 175.880 175.328 -0.094 0.000 1.168 157 H CA 0.172 56.131 56.048 -0.149 0.000 1.181 157 H CB 1.685 31.411 29.762 -0.061 0.000 1.743 157 H HN 1.518 nan 8.280 nan 0.000 0.547 158 G N 0.170 108.956 108.800 -0.023 0.000 2.707 158 G HA2 -0.222 3.793 3.960 0.092 0.000 0.686 158 G HA3 -0.222 3.793 3.960 0.092 0.000 0.686 158 G C -1.314 173.489 174.900 -0.162 0.000 1.315 158 G CA -0.562 44.562 45.100 0.039 0.000 0.832 158 G HN 0.650 nan 8.290 nan 0.000 0.573 159 Y N -1.024 119.487 120.300 0.351 0.000 2.742 159 Y HA 0.375 4.980 4.550 0.092 0.000 0.248 159 Y C 0.827 176.943 175.900 0.360 0.000 1.132 159 Y CA -0.576 57.711 58.100 0.312 0.000 1.142 159 Y CB 0.659 39.265 38.460 0.243 0.000 1.222 159 Y HN 0.515 nan 8.280 nan 0.000 0.575 160 F N 2.584 122.719 119.950 0.308 0.000 2.733 160 F HA 0.324 4.910 4.527 0.098 0.000 0.344 160 F C 0.088 176.112 175.800 0.373 0.000 1.179 160 F CA -0.498 57.714 58.000 0.354 0.000 1.316 160 F CB -0.571 38.597 39.000 0.281 0.000 1.577 160 F HN 0.069 nan 8.300 nan 0.000 0.591 161 N N 1.341 120.153 118.700 0.187 0.000 2.485 161 N HA 0.395 5.190 4.740 0.092 0.000 0.280 161 N C -0.440 174.982 175.510 -0.146 0.000 1.205 161 N CA -0.642 52.441 53.050 0.055 0.000 0.959 161 N CB 1.552 40.026 38.487 -0.022 0.000 1.206 161 N HN 0.161 nan 8.380 nan 0.000 0.545 162 L N 1.491 122.485 121.223 -0.381 0.000 2.453 162 L HA 0.280 4.676 4.340 0.092 0.000 0.261 162 L C -1.687 175.112 176.870 -0.118 0.000 1.179 162 L CA -1.450 53.125 54.840 -0.442 0.000 0.813 162 L CB 0.089 41.775 42.059 -0.621 0.000 1.110 162 L HN 0.298 nan 8.230 nan 0.000 0.466 163 P HA 0.077 nan 4.420 nan 0.000 0.269 163 P C -0.451 176.848 177.300 -0.002 0.000 1.209 163 P CA -0.210 62.910 63.100 0.034 0.000 0.776 163 P CB 0.651 32.392 31.700 0.068 0.000 0.876 164 N N 0.686 119.387 118.700 0.001 0.000 2.289 164 N HA -0.115 4.681 4.740 0.092 0.000 0.184 164 N C 0.149 175.653 175.510 -0.009 0.000 1.016 164 N CA 1.237 54.281 53.050 -0.010 0.000 0.872 164 N CB -0.256 38.229 38.487 -0.003 0.000 0.973 164 N HN 0.411 nan 8.380 nan 0.000 0.433 165 D N -0.697 119.702 120.400 -0.001 0.000 3.071 165 D HA 0.270 4.966 4.640 0.092 0.000 0.259 165 D C 0.762 177.068 176.300 0.011 0.000 1.331 165 D CA -0.123 53.877 54.000 0.000 0.000 0.861 165 D CB 0.136 40.933 40.800 -0.005 0.000 1.059 165 D HN 0.140 nan 8.370 nan 0.000 0.486 166 A N 0.043 122.873 122.820 0.017 0.000 1.840 166 A HA -0.058 4.317 4.320 0.092 0.000 0.214 166 A C 2.049 179.686 177.584 0.088 0.000 1.198 166 A CA 0.704 52.778 52.037 0.063 0.000 0.608 166 A CB -0.315 18.705 19.000 0.032 0.000 0.839 166 A HN 0.279 nan 8.150 nan 0.000 0.443 167 I N -0.320 120.267 120.570 0.028 0.000 2.163 167 I HA -0.289 3.936 4.170 0.092 0.000 0.240 167 I C 2.706 178.878 176.117 0.091 0.000 1.081 167 I CA 1.529 62.880 61.300 0.086 0.000 1.353 167 I CB -0.632 37.369 38.000 0.002 0.000 1.054 167 I HN 0.409 nan 8.210 nan 0.000 0.407 168 Q N 0.764 120.588 119.800 0.039 0.000 2.226 168 Q HA -0.144 4.252 4.340 0.092 0.000 0.204 168 Q C 1.474 177.484 176.000 0.017 0.000 0.975 168 Q CA 0.998 56.815 55.803 0.023 0.000 0.866 168 Q CB -0.032 28.712 28.738 0.010 0.000 0.915 168 Q HN 0.400 nan 8.270 nan 0.000 0.440 169 K N 0.243 120.656 120.400 0.022 0.000 2.373 169 K HA 0.102 4.478 4.320 0.092 0.000 0.202 169 K C -0.207 176.391 176.600 -0.004 0.000 1.025 169 K CA -0.143 56.143 56.287 -0.002 0.000 1.115 169 K CB 0.577 33.066 32.500 -0.018 0.000 0.858 169 K HN 0.164 nan 8.250 nan 0.000 0.525 170 N N 2.304 121.028 118.700 0.040 0.000 2.707 170 N HA -0.128 4.667 4.740 0.092 0.000 0.253 170 N C -0.776 174.732 175.510 -0.003 0.000 0.998 170 N CA 1.085 54.129 53.050 -0.010 0.000 0.751 170 N CB -1.483 36.918 38.487 -0.143 0.000 0.920 170 N HN 0.184 nan 8.380 nan 0.000 0.539 171 T N 1.167 115.755 114.554 0.057 0.000 2.928 171 T HA 0.092 4.497 4.350 0.092 0.000 0.305 171 T C 0.912 175.421 174.700 -0.319 0.000 1.035 171 T CA -0.248 61.738 62.100 -0.190 0.000 1.145 171 T CB 0.665 69.327 68.868 -0.343 0.000 0.963 171 T HN 0.172 nan 8.240 nan 0.000 0.545 172 N N 1.420 119.882 118.700 -0.396 0.000 2.483 172 N HA 0.569 5.365 4.740 0.092 0.000 0.269 172 N C -0.902 174.202 175.510 -0.677 0.000 1.209 172 N CA -0.415 52.437 53.050 -0.330 0.000 0.969 172 N CB 0.404 38.789 38.487 -0.171 0.000 1.173 172 N HN 0.499 nan 8.380 nan 0.000 0.475 173 F N -0.009 119.809 119.950 -0.221 0.000 2.581 173 F HA 0.489 5.072 4.527 0.093 0.000 0.311 173 F C -0.218 175.276 175.800 -0.509 0.000 1.113 173 F CA -0.791 56.944 58.000 -0.442 0.000 0.935 173 F CB 1.537 39.986 39.000 -0.918 0.000 1.232 173 F HN 0.118 nan 8.300 nan 0.000 0.445 174 I N 3.987 124.503 120.570 -0.091 0.000 2.328 174 I HA 0.324 4.549 4.170 0.092 0.000 0.287 174 I C -1.076 175.074 176.117 0.055 0.000 1.012 174 I CA -0.351 60.962 61.300 0.021 0.000 1.195 174 I CB 0.793 38.956 38.000 0.271 0.000 1.350 174 I HN 0.422 nan 8.210 nan 0.000 0.464 175 F N 6.843 126.822 119.950 0.049 0.000 2.411 175 F HA 0.557 5.139 4.527 0.091 0.000 0.352 175 F C 0.175 175.937 175.800 -0.063 0.000 1.123 175 F CA -0.812 56.976 58.000 -0.353 0.000 1.044 175 F CB 1.341 39.649 39.000 -1.152 0.000 1.135 175 F HN 0.223 nan 8.300 nan 0.000 0.461 176 I N 3.370 124.156 120.570 0.360 0.000 2.406 176 I HA 0.710 4.936 4.170 0.092 0.000 0.290 176 I C -0.446 176.006 176.117 0.560 0.000 0.999 176 I CA -0.480 61.085 61.300 0.443 0.000 1.124 176 I CB 1.739 39.958 38.000 0.365 0.000 1.289 176 I HN 0.699 nan 8.210 nan 0.000 0.441 177 A N 3.773 126.914 122.820 0.535 0.000 2.572 177 A HA 0.906 5.281 4.320 0.092 0.000 0.295 177 A C -0.660 177.227 177.584 0.505 0.000 1.072 177 A CA -0.571 51.791 52.037 0.542 0.000 0.691 177 A CB 1.996 21.357 19.000 0.602 0.000 1.291 177 A HN 0.627 nan 8.150 nan 0.000 0.404 178 T N -1.027 113.735 114.554 0.347 0.000 2.916 178 T HA 0.726 5.131 4.350 0.092 0.000 0.298 178 T C 0.740 175.590 174.700 0.250 0.000 1.031 178 T CA 0.458 62.715 62.100 0.261 0.000 0.993 178 T CB 1.063 69.986 68.868 0.092 0.000 1.045 178 T HN 2.685 nan 8.240 nan 0.000 0.454 179 G N 2.929 111.881 108.800 0.254 0.000 2.591 179 G HA2 -0.374 3.641 3.960 0.092 0.000 0.298 179 G HA3 -0.374 3.641 3.960 0.092 0.000 0.298 179 G C 1.119 176.229 174.900 0.349 0.000 1.195 179 G CA 1.363 46.604 45.100 0.235 0.000 0.989 179 G HN 2.066 nan 8.290 nan 0.000 0.551 180 T N -0.487 114.229 114.554 0.270 0.000 3.160 180 T HA 0.354 4.759 4.350 0.092 0.000 0.257 180 T C 2.232 177.085 174.700 0.255 0.000 1.147 180 T CA 1.284 63.554 62.100 0.283 0.000 1.064 180 T CB -0.139 68.906 68.868 0.294 0.000 0.949 180 T HN 1.715 nan 8.240 nan 0.000 0.526 181 G N 1.365 110.294 108.800 0.214 0.000 2.498 181 G HA2 -0.055 3.960 3.960 0.092 0.000 0.219 181 G HA3 -0.055 3.960 3.960 0.092 0.000 0.219 181 G C 1.201 176.059 174.900 -0.071 0.000 1.119 181 G CA 0.384 45.530 45.100 0.077 0.000 0.766 181 G HN 0.557 nan 8.290 nan 0.000 0.552 182 I N 0.665 121.239 120.570 0.007 0.000 2.830 182 I HA 0.006 4.232 4.170 0.092 0.000 0.263 182 I C 2.638 178.618 176.117 -0.229 0.000 1.230 182 I CA 0.616 61.823 61.300 -0.155 0.000 1.480 182 I CB -0.139 37.618 38.000 -0.405 0.000 1.095 182 I HN 0.054 nan 8.210 nan 0.000 0.455 183 S N 1.915 117.537 115.700 -0.130 0.000 2.380 183 S HA -0.161 4.365 4.470 0.092 0.000 0.229 183 S C -0.403 173.956 174.600 -0.400 0.000 1.050 183 S CA 2.323 60.425 58.200 -0.164 0.000 1.100 183 S CB -1.532 61.653 63.200 -0.025 0.000 0.984 183 S HN 0.441 nan 8.310 nan 0.000 0.434 184 P HA -0.102 nan 4.420 nan 0.000 0.218 184 P C 0.757 177.282 177.300 -1.290 0.000 1.149 184 P CA 1.291 63.889 63.100 -0.836 0.000 0.817 184 P CB -0.234 31.043 31.700 -0.704 0.000 0.785 185 Y N -0.124 119.627 120.300 -0.915 0.000 2.293 185 Y HA -0.102 4.501 4.550 0.089 0.000 0.291 185 Y C 2.614 178.141 175.900 -0.622 0.000 1.137 185 Y CA -0.046 57.462 58.100 -0.986 0.000 1.202 185 Y CB -1.545 36.456 38.460 -0.765 0.000 0.990 185 Y HN -0.136 nan 8.280 nan 0.000 0.537 186 I N 0.051 120.406 120.570 -0.358 0.000 2.127 186 I HA -0.308 3.918 4.170 0.092 0.000 0.241 186 I C 2.574 178.510 176.117 -0.302 0.000 1.075 186 I CA 1.995 63.108 61.300 -0.312 0.000 1.334 186 I CB -1.748 35.960 38.000 -0.486 0.000 1.040 186 I HN 0.304 nan 8.210 nan 0.000 0.405 187 S N 1.035 116.524 115.700 -0.352 0.000 2.370 187 S HA -0.194 4.332 4.470 0.092 0.000 0.226 187 S C 2.238 176.771 174.600 -0.113 0.000 1.033 187 S CA 1.099 59.172 58.200 -0.211 0.000 1.011 187 S CB -1.271 61.815 63.200 -0.190 0.000 0.852 187 S HN 0.433 nan 8.310 nan 0.000 0.457 188 F N 1.705 121.450 119.950 -0.341 0.000 2.046 188 F HA -0.088 4.497 4.527 0.096 0.000 0.297 188 F C 2.519 178.068 175.800 -0.418 0.000 1.123 188 F CA 1.139 58.868 58.000 -0.452 0.000 1.199 188 F CB -0.419 38.154 39.000 -0.712 0.000 0.972 188 F HN 0.188 nan 8.300 nan 0.000 0.474 189 L N 0.070 121.175 121.223 -0.196 0.000 2.083 189 L HA -0.243 4.152 4.340 0.092 0.000 0.209 189 L C 2.268 179.010 176.870 -0.213 0.000 1.083 189 L CA 1.460 56.111 54.840 -0.314 0.000 0.752 189 L CB -0.679 40.991 42.059 -0.648 0.000 0.899 189 L HN 0.121 nan 8.230 nan 0.000 0.433 190 K N 0.113 120.465 120.400 -0.080 0.000 2.147 190 K HA -0.225 4.151 4.320 0.092 0.000 0.205 190 K C 2.142 178.823 176.600 0.135 0.000 1.049 190 K CA 1.329 57.711 56.287 0.159 0.000 0.936 190 K CB -0.011 32.539 32.500 0.083 0.000 0.722 190 K HN 0.092 nan 8.250 nan 0.000 0.446 191 K N 1.220 121.618 120.400 -0.005 0.000 2.021 191 K HA -0.006 4.370 4.320 0.092 0.000 0.205 191 K C 1.820 178.332 176.600 -0.147 0.000 1.047 191 K CA 0.775 57.033 56.287 -0.048 0.000 0.943 191 K CB -0.041 32.411 32.500 -0.079 0.000 0.725 191 K HN -0.041 nan 8.250 nan 0.000 0.439 192 L N -0.231 120.784 121.223 -0.346 0.000 2.131 192 L HA -0.070 4.326 4.340 0.092 0.000 0.210 192 L C 1.016 177.491 176.870 -0.659 0.000 1.092 192 L CA 0.930 55.367 54.840 -0.673 0.000 0.759 192 L CB -0.105 41.232 42.059 -1.203 0.000 0.903 192 L HN 0.143 nan 8.230 nan 0.000 0.435 193 F N -0.636 119.232 119.950 -0.136 0.000 2.668 193 F HA 0.435 5.017 4.527 0.091 0.000 0.301 193 F C 1.293 177.185 175.800 0.154 0.000 1.106 193 F CA -0.313 57.651 58.000 -0.061 0.000 1.289 193 F CB -0.353 38.565 39.000 -0.137 0.000 1.006 193 F HN -0.053 nan 8.300 nan 0.000 0.535 194 A N 0.325 123.281 122.820 0.227 0.000 2.462 194 A HA -0.340 4.035 4.320 0.092 0.000 0.294 194 A C 0.224 178.000 177.584 0.320 0.000 1.461 194 A CA 0.316 52.486 52.037 0.222 0.000 0.765 194 A CB -2.800 16.295 19.000 0.158 0.000 1.071 194 A HN 0.529 nan 8.150 nan 0.000 0.401 195 Y N 0.382 120.857 120.300 0.291 0.000 2.597 195 Y HA 0.388 4.995 4.550 0.095 0.000 0.336 195 Y C 0.465 176.446 175.900 0.135 0.000 1.216 195 Y CA 1.040 59.321 58.100 0.300 0.000 1.463 195 Y CB 0.568 39.269 38.460 0.402 0.000 1.303 195 Y HN 0.560 nan 8.280 nan 0.000 0.576 196 D N 5.168 125.298 120.400 -0.450 0.000 2.613 196 D HA 0.123 4.818 4.640 0.092 0.000 0.230 196 D C 0.074 176.008 176.300 -0.610 0.000 1.365 196 D CA -0.571 53.221 54.000 -0.347 0.000 0.976 196 D CB 1.444 42.144 40.800 -0.167 0.000 1.415 196 D HN 0.683 nan 8.370 nan 0.000 0.589 197 K N 2.286 122.414 120.400 -0.454 0.000 2.209 197 K HA -0.089 4.286 4.320 0.092 0.000 0.204 197 K C 0.903 177.342 176.600 -0.269 0.000 1.048 197 K CA 0.923 56.987 56.287 -0.372 0.000 0.940 197 K CB 0.264 32.717 32.500 -0.079 0.000 0.729 197 K HN 0.285 nan 8.250 nan 0.000 0.451 198 N N 0.829 119.404 118.700 -0.208 0.000 2.354 198 N HA -0.062 4.733 4.740 0.092 0.000 0.179 198 N C -0.120 175.241 175.510 -0.247 0.000 1.021 198 N CA 0.777 53.736 53.050 -0.152 0.000 0.887 198 N CB 0.145 38.580 38.487 -0.088 0.000 0.974 198 N HN 0.171 nan 8.380 nan 0.000 0.437 199 N N 0.680 119.149 118.700 -0.385 0.000 2.757 199 N HA 0.204 4.999 4.740 0.092 0.000 0.296 199 N C 0.592 175.673 175.510 -0.715 0.000 1.874 199 N CA -0.020 52.632 53.050 -0.663 0.000 0.885 199 N CB 0.844 39.099 38.487 -0.386 0.000 1.242 199 N HN 0.103 nan 8.380 nan 0.000 0.488 200 L N -0.057 120.760 121.223 -0.676 0.000 2.275 200 L HA -0.108 4.287 4.340 0.092 0.000 0.215 200 L C 1.576 178.382 176.870 -0.107 0.000 1.119 200 L CA 1.206 55.836 54.840 -0.349 0.000 0.790 200 L CB -0.402 41.483 42.059 -0.290 0.000 0.919 200 L HN 0.395 nan 8.230 nan 0.000 0.443 201 Y N -2.006 118.317 120.300 0.039 0.000 2.546 201 Y HA 0.162 4.767 4.550 0.092 0.000 0.287 201 Y C 0.774 176.698 175.900 0.039 0.000 1.158 201 Y CA -1.100 57.024 58.100 0.040 0.000 1.307 201 Y CB -1.215 37.254 38.460 0.016 0.000 1.036 201 Y HN 0.067 nan 8.280 nan 0.000 0.532 202 N N 1.458 120.137 118.700 -0.036 0.000 2.503 202 N HA 0.287 5.083 4.740 0.092 0.000 0.267 202 N C -0.580 174.986 175.510 0.093 0.000 1.214 202 N CA -0.523 52.554 53.050 0.044 0.000 0.959 202 N CB 0.532 39.006 38.487 -0.021 0.000 1.142 202 N HN 0.106 nan 8.380 nan 0.000 0.455 203 R N 0.968 121.538 120.500 0.117 0.000 2.587 203 R HA 0.272 4.668 4.340 0.092 0.000 0.283 203 R C -0.591 175.825 176.300 0.193 0.000 1.472 203 R CA -0.394 55.811 56.100 0.176 0.000 1.578 203 R CB -0.422 29.956 30.300 0.131 0.000 1.130 203 R HN 0.675 nan 8.270 nan 0.000 0.602 204 N N -0.996 117.824 118.700 0.201 0.000 2.336 204 N HA 0.008 4.803 4.740 0.092 0.000 0.189 204 N C 0.143 175.760 175.510 0.178 0.000 1.113 204 N CA -0.268 52.879 53.050 0.161 0.000 0.858 204 N CB 0.753 39.311 38.487 0.117 0.000 0.970 204 N HN 0.142 nan 8.380 nan 0.000 0.471 205 S N 0.399 116.252 115.700 0.255 0.000 2.549 205 S HA 0.147 4.673 4.470 0.092 0.000 0.283 205 S C 0.611 175.307 174.600 0.160 0.000 1.320 205 S CA -0.464 57.861 58.200 0.208 0.000 1.058 205 S CB 0.170 63.519 63.200 0.249 0.000 0.882 205 S HN 0.357 nan 8.310 nan 0.000 0.498 206 N N 2.407 121.170 118.700 0.104 0.000 2.236 206 N HA 0.067 4.862 4.740 0.092 0.000 0.196 206 N C -0.808 174.746 175.510 0.074 0.000 1.114 206 N CA -0.085 53.015 53.050 0.083 0.000 0.859 206 N CB 0.330 38.853 38.487 0.061 0.000 0.982 206 N HN 0.691 nan 8.380 nan 0.000 0.493 207 Y N 1.893 122.139 120.300 -0.091 0.000 2.316 207 Y HA 0.151 4.757 4.550 0.093 0.000 0.331 207 Y C 0.830 176.684 175.900 -0.076 0.000 1.083 207 Y CA -0.012 57.996 58.100 -0.153 0.000 1.206 207 Y CB 0.938 39.180 38.460 -0.364 0.000 1.195 207 Y HN -0.072 nan 8.280 nan 0.000 0.497 208 T N 1.470 115.600 114.554 -0.706 0.000 3.209 208 T HA 0.367 4.772 4.350 0.092 0.000 0.295 208 T C 0.648 175.003 174.700 -0.575 0.000 0.977 208 T CA 0.019 61.840 62.100 -0.464 0.000 0.922 208 T CB -0.430 68.335 68.868 -0.171 0.000 1.152 208 T HN 0.823 nan 8.240 nan 0.000 0.527 209 G N 0.665 108.747 108.800 -1.197 0.000 2.667 209 G HA2 0.404 4.420 3.960 0.092 0.000 0.250 209 G HA3 0.404 4.420 3.960 0.092 0.000 0.250 209 G C -1.255 173.557 174.900 -0.146 0.000 1.212 209 G CA -0.559 44.213 45.100 -0.548 0.000 0.874 209 G HN 0.372 nan 8.290 nan 0.000 0.561 210 Y N 0.345 120.566 120.300 -0.132 0.000 2.353 210 Y HA 0.509 5.116 4.550 0.094 0.000 0.340 210 Y C 0.194 176.077 175.900 -0.028 0.000 0.972 210 Y CA -1.085 56.966 58.100 -0.081 0.000 1.157 210 Y CB 0.677 39.019 38.460 -0.196 0.000 1.157 210 Y HN 0.246 nan 8.280 nan 0.000 0.495 211 I N 5.932 126.326 120.570 -0.294 0.000 2.321 211 I HA 0.271 4.496 4.170 0.092 0.000 0.291 211 I C -0.272 175.520 176.117 -0.540 0.000 0.998 211 I CA -0.310 60.813 61.300 -0.295 0.000 1.227 211 I CB 1.286 39.249 38.000 -0.063 0.000 1.368 211 I HN 0.518 nan 8.210 nan 0.000 0.466 212 T N 7.231 121.525 114.554 -0.432 0.000 2.770 212 T HA 0.608 5.013 4.350 0.092 0.000 0.283 212 T C -0.148 174.385 174.700 -0.279 0.000 0.988 212 T CA -0.358 61.524 62.100 -0.363 0.000 0.957 212 T CB 1.042 69.815 68.868 -0.158 0.000 0.930 212 T HN 0.255 nan 8.240 nan 0.000 0.443 213 I N 3.005 123.377 120.570 -0.330 0.000 2.441 213 I HA 0.466 4.691 4.170 0.092 0.000 0.295 213 I C -1.117 174.824 176.117 -0.294 0.000 0.994 213 I CA -1.118 60.077 61.300 -0.177 0.000 1.144 213 I CB 1.528 39.465 38.000 -0.105 0.000 1.314 213 I HN 0.579 nan 8.210 nan 0.000 0.445 214 Y N 5.257 125.643 120.300 0.143 0.000 2.331 214 Y HA 0.462 5.065 4.550 0.088 0.000 0.334 214 Y C -0.859 175.197 175.900 0.260 0.000 0.960 214 Y CA -0.722 57.491 58.100 0.189 0.000 1.130 214 Y CB 1.429 40.007 38.460 0.197 0.000 1.164 214 Y HN 0.351 nan 8.280 nan 0.000 0.458 215 Y N 2.312 122.708 120.300 0.160 0.000 2.327 215 Y HA 0.666 5.278 4.550 0.103 0.000 0.325 215 Y C -0.288 175.727 175.900 0.192 0.000 0.999 215 Y CA -1.902 56.307 58.100 0.183 0.000 1.195 215 Y CB 1.634 40.187 38.460 0.155 0.000 1.132 215 Y HN 0.701 nan 8.280 nan 0.000 0.455 216 G N 4.651 113.541 108.800 0.150 0.000 2.347 216 G HA2 0.582 4.597 3.960 0.092 0.000 0.314 216 G HA3 0.582 4.597 3.960 0.092 0.000 0.314 216 G C -1.497 173.344 174.900 -0.098 0.000 1.126 216 G CA -0.342 44.781 45.100 0.038 0.000 0.929 216 G HN 0.507 nan 8.290 nan 0.000 0.441 217 V N 2.090 121.952 119.914 -0.085 0.000 3.160 217 V HA 0.298 4.473 4.120 0.092 0.000 0.310 217 V C 0.690 176.949 176.094 0.274 0.000 1.181 217 V CA -0.693 61.622 62.300 0.024 0.000 1.047 217 V CB 1.806 33.551 31.823 -0.129 0.000 1.068 217 V HN 0.770 nan 8.190 nan 0.000 0.441 218 Y N 2.441 122.839 120.300 0.164 0.000 2.049 218 Y HA -0.145 4.446 4.550 0.070 0.000 0.277 218 Y C 1.208 177.252 175.900 0.240 0.000 1.143 218 Y CA 2.557 60.778 58.100 0.201 0.000 1.115 218 Y CB 0.186 38.715 38.460 0.115 0.000 0.975 218 Y HN 0.921 nan 8.280 nan 0.000 0.487 219 N N -1.588 117.248 118.700 0.227 0.000 3.343 219 N HA 0.128 4.923 4.740 0.092 0.000 0.330 219 N C 0.366 175.720 175.510 -0.260 0.000 1.560 219 N CA -0.159 52.764 53.050 -0.211 0.000 0.752 219 N CB 0.390 38.684 38.487 -0.322 0.000 1.863 219 N HN 0.113 nan 8.380 nan 0.000 0.636 220 E N -0.850 118.970 120.200 -0.634 0.000 2.150 220 E HA -0.076 4.330 4.350 0.092 0.000 0.193 220 E C -0.066 176.449 176.600 -0.141 0.000 0.985 220 E CA 1.188 57.372 56.400 -0.359 0.000 0.814 220 E CB -0.066 29.388 29.700 -0.409 0.000 0.752 220 E HN 0.496 nan 8.360 nan 0.000 0.466 221 D N -0.910 119.409 120.400 -0.135 0.000 2.363 221 D HA 0.024 4.720 4.640 0.092 0.000 0.226 221 D C 0.745 177.024 176.300 -0.036 0.000 1.020 221 D CA 0.410 54.362 54.000 -0.080 0.000 0.892 221 D CB 0.284 41.028 40.800 -0.092 0.000 0.900 221 D HN -0.061 nan 8.370 nan 0.000 0.531 222 S N -0.515 115.190 115.700 0.009 0.000 2.539 222 S HA 0.239 4.765 4.470 0.092 0.000 0.221 222 S C 0.847 175.491 174.600 0.074 0.000 0.987 222 S CA -0.406 57.819 58.200 0.042 0.000 0.929 222 S CB 0.816 64.079 63.200 0.104 0.000 0.832 222 S HN 0.180 nan 8.310 nan 0.000 0.492 223 I N 3.322 123.948 120.570 0.093 0.000 2.578 223 I HA 0.047 4.272 4.170 0.092 0.000 0.286 223 I C -0.246 176.014 176.117 0.237 0.000 1.126 223 I CA 0.144 61.570 61.300 0.210 0.000 1.380 223 I CB 0.205 38.300 38.000 0.158 0.000 1.408 223 I HN 0.057 nan 8.210 nan 0.000 0.532 224 L N 7.682 129.112 121.223 0.344 0.000 2.371 224 L HA 0.174 4.570 4.340 0.092 0.000 0.272 224 L C -0.125 176.872 176.870 0.210 0.000 1.124 224 L CA -0.598 54.326 54.840 0.141 0.000 0.816 224 L CB -0.003 42.127 42.059 0.119 0.000 1.129 224 L HN 0.530 nan 8.230 nan 0.000 0.448 225 Y N 0.740 121.097 120.300 0.095 0.000 3.389 225 Y HA -0.236 4.369 4.550 0.092 0.000 0.213 225 Y C 0.892 176.851 175.900 0.098 0.000 1.272 225 Y CA 0.404 58.534 58.100 0.050 0.000 1.444 225 Y CB -1.682 36.797 38.460 0.032 0.000 1.445 225 Y HN 0.486 nan 8.280 nan 0.000 0.583 226 L N 0.696 122.028 121.223 0.180 0.000 2.017 226 L HA -0.199 4.196 4.340 0.092 0.000 0.208 226 L C 1.869 178.828 176.870 0.147 0.000 1.073 226 L CA 2.334 57.277 54.840 0.172 0.000 0.745 226 L CB -0.495 41.619 42.059 0.093 0.000 0.894 226 L HN 0.394 nan 8.230 nan 0.000 0.432 227 N N 0.122 118.880 118.700 0.096 0.000 2.037 227 N HA -0.246 4.550 4.740 0.092 0.000 0.196 227 N C 1.772 177.329 175.510 0.078 0.000 1.034 227 N CA 1.916 55.008 53.050 0.070 0.000 0.861 227 N CB -0.358 38.145 38.487 0.027 0.000 1.039 227 N HN 0.450 nan 8.380 nan 0.000 0.427 228 E N 0.593 120.835 120.200 0.070 0.000 2.077 228 E HA -0.027 4.378 4.350 0.092 0.000 0.193 228 E C 2.212 178.891 176.600 0.131 0.000 0.989 228 E CA 0.516 56.901 56.400 -0.025 0.000 0.800 228 E CB -0.302 29.397 29.700 -0.003 0.000 0.746 228 E HN 0.320 nan 8.360 nan 0.000 0.452 229 L N 0.799 122.184 121.223 0.270 0.000 2.056 229 L HA -0.168 4.227 4.340 0.092 0.000 0.207 229 L C 2.304 179.331 176.870 0.262 0.000 1.078 229 L CA 1.064 56.106 54.840 0.338 0.000 0.749 229 L CB -0.383 41.888 42.059 0.354 0.000 0.901 229 L HN 0.126 nan 8.230 nan 0.000 0.433 230 E N -0.459 119.864 120.200 0.205 0.000 2.077 230 E HA -0.259 4.146 4.350 0.092 0.000 0.193 230 E C 1.976 178.642 176.600 0.110 0.000 0.989 230 E CA 1.401 57.892 56.400 0.152 0.000 0.800 230 E CB -0.349 29.425 29.700 0.125 0.000 0.746 230 E HN 0.490 nan 8.360 nan 0.000 0.452 231 Y N 0.833 121.103 120.300 -0.050 0.000 2.114 231 Y HA -0.250 4.355 4.550 0.091 0.000 0.284 231 Y C 2.147 177.976 175.900 -0.119 0.000 1.143 231 Y CA 1.727 59.743 58.100 -0.141 0.000 1.135 231 Y CB -0.755 37.547 38.460 -0.262 0.000 0.980 231 Y HN -0.081 nan 8.280 nan 0.000 0.499 232 F N 0.449 120.408 119.950 0.014 0.000 2.161 232 F HA -0.265 4.316 4.527 0.090 0.000 0.300 232 F C 2.776 178.486 175.800 -0.149 0.000 1.089 232 F CA 1.697 59.621 58.000 -0.127 0.000 1.282 232 F CB -0.605 38.361 39.000 -0.056 0.000 1.010 232 F HN 0.139 nan 8.300 nan 0.000 0.485 233 Q N 0.725 120.586 119.800 0.101 0.000 2.119 233 Q HA -0.224 4.171 4.340 0.092 0.000 0.201 233 Q C 2.217 178.202 176.000 -0.024 0.000 0.972 233 Q CA 1.450 57.279 55.803 0.043 0.000 0.847 233 Q CB -0.035 28.747 28.738 0.072 0.000 0.903 233 Q HN 0.340 nan 8.270 nan 0.000 0.433 234 K N -0.633 119.721 120.400 -0.078 0.000 2.062 234 K HA -0.079 4.296 4.320 0.092 0.000 0.205 234 K C 1.970 178.433 176.600 -0.229 0.000 1.051 234 K CA 1.078 57.293 56.287 -0.120 0.000 0.941 234 K CB 0.136 32.575 32.500 -0.103 0.000 0.719 234 K HN 0.213 nan 8.250 nan 0.000 0.440 235 M N -0.251 119.101 119.600 -0.414 0.000 2.236 235 M HA -0.059 4.477 4.480 0.092 0.000 0.266 235 M C 0.202 176.034 176.300 -0.780 0.000 1.070 235 M CA 1.355 56.245 55.300 -0.683 0.000 1.137 235 M CB 0.075 32.048 32.600 -1.046 0.000 1.378 235 M HN 0.041 nan 8.290 nan 0.000 0.426 236 Y N -0.229 119.957 120.300 -0.189 0.000 2.470 236 Y HA 0.280 4.885 4.550 0.091 0.000 0.352 236 Y C -1.633 174.229 175.900 -0.063 0.000 0.967 236 Y CA -2.009 56.015 58.100 -0.126 0.000 1.121 236 Y CB -0.161 38.139 38.460 -0.265 0.000 1.149 236 Y HN 0.111 nan 8.280 nan 0.000 0.641 237 P HA -0.085 nan 4.420 nan 0.000 0.226 237 P C 0.069 177.442 177.300 0.121 0.000 1.153 237 P CA 1.322 64.458 63.100 0.059 0.000 0.777 237 P CB 0.398 32.113 31.700 0.024 0.000 0.794 238 N N -0.578 118.210 118.700 0.147 0.000 2.353 238 N HA 0.052 4.848 4.740 0.092 0.000 0.185 238 N C 1.170 176.857 175.510 0.295 0.000 1.098 238 N CA 0.203 53.362 53.050 0.180 0.000 0.872 238 N CB -0.187 38.371 38.487 0.118 0.000 0.970 238 N HN 0.269 nan 8.380 nan 0.000 0.467 239 N N -0.244 118.625 118.700 0.282 0.000 2.332 239 N HA 0.256 5.051 4.740 0.092 0.000 0.190 239 N C -0.498 175.069 175.510 0.094 0.000 1.117 239 N CA 0.050 53.279 53.050 0.298 0.000 0.883 239 N CB 1.580 40.287 38.487 0.367 0.000 1.089 239 N HN 0.045 nan 8.380 nan 0.000 0.480 240 I N 0.198 120.772 120.570 0.006 0.000 2.730 240 I HA 0.314 4.540 4.170 0.092 0.000 0.298 240 I C -1.729 174.266 176.117 -0.204 0.000 1.089 240 I CA -0.792 60.409 61.300 -0.165 0.000 1.041 240 I CB 2.066 40.034 38.000 -0.053 0.000 1.235 240 I HN -0.044 nan 8.210 nan 0.000 0.423 241 N N 7.764 126.255 118.700 -0.349 0.000 2.425 241 N HA 0.451 5.246 4.740 0.092 0.000 0.289 241 N C -2.048 173.169 175.510 -0.489 0.000 1.074 241 N CA -0.563 52.291 53.050 -0.327 0.000 0.905 241 N CB 2.332 40.675 38.487 -0.240 0.000 1.586 241 N HN 0.632 nan 8.380 nan 0.000 0.490 242 I N 3.221 123.478 120.570 -0.522 0.000 2.499 242 I HA 0.402 4.627 4.170 0.092 0.000 0.288 242 I C -1.183 174.490 176.117 -0.740 0.000 1.048 242 I CA -0.608 60.327 61.300 -0.608 0.000 1.062 242 I CB 1.218 38.970 38.000 -0.414 0.000 1.238 242 I HN 0.616 nan 8.210 nan 0.000 0.426 243 H N 6.860 125.687 119.070 -0.406 0.000 2.476 243 H HA 0.296 4.906 4.556 0.090 0.000 0.328 243 H C -1.548 173.604 175.328 -0.293 0.000 1.073 243 H CA -0.373 55.526 56.048 -0.247 0.000 1.229 243 H CB 1.111 30.813 29.762 -0.101 0.000 1.432 243 H HN 0.510 nan 8.280 nan 0.000 0.477 244 Y N 1.208 121.525 120.300 0.028 0.000 2.328 244 Y HA 0.250 4.852 4.550 0.086 0.000 0.337 244 Y C 0.289 175.907 175.900 -0.471 0.000 1.008 244 Y CA -0.794 57.149 58.100 -0.262 0.000 1.129 244 Y CB 1.516 39.706 38.460 -0.451 0.000 1.185 244 Y HN 0.289 nan 8.280 nan 0.000 0.476 245 V N 5.552 125.320 119.914 -0.243 0.000 2.334 245 V HA 0.308 4.483 4.120 0.092 0.000 0.281 245 V C -0.602 175.393 176.094 -0.166 0.000 1.016 245 V CA -0.992 61.248 62.300 -0.099 0.000 0.832 245 V CB 0.080 32.003 31.823 0.167 0.000 0.999 245 V HN 0.546 nan 8.190 nan 0.000 0.439 246 F N 2.231 122.285 119.950 0.172 0.000 2.408 246 F HA 0.330 4.902 4.527 0.076 0.000 0.344 246 F C 1.584 177.414 175.800 0.051 0.000 1.112 246 F CA -0.283 57.770 58.000 0.087 0.000 1.096 246 F CB 1.996 41.022 39.000 0.044 0.000 1.129 246 F HN 0.479 nan 8.300 nan 0.000 0.486 247 S N 1.601 117.427 115.700 0.210 0.000 2.425 247 S HA -0.128 4.397 4.470 0.092 0.000 0.225 247 S C 0.572 175.125 174.600 -0.078 0.000 1.024 247 S CA 0.060 58.314 58.200 0.090 0.000 0.951 247 S CB -0.305 63.039 63.200 0.240 0.000 0.796 247 S HN 0.601 nan 8.310 nan 0.000 0.498 256 S N 1.909 117.569 115.700 -0.066 0.000 2.546 256 S HA 0.405 4.931 4.470 0.092 0.000 0.290 256 S C -0.603 173.889 174.600 -0.181 0.000 1.290 256 S CA -0.087 58.001 58.200 -0.186 0.000 1.069 256 S CB -0.177 62.892 63.200 -0.219 0.000 0.846 256 S HN 0.505 nan 8.310 nan 0.000 0.495 257 F N 4.159 123.842 119.950 -0.445 0.000 2.499 257 F HA 0.534 5.113 4.527 0.087 0.000 0.333 257 F C -0.836 174.729 175.800 -0.392 0.000 1.138 257 F CA -0.665 57.155 58.000 -0.299 0.000 0.945 257 F CB 0.697 39.608 39.000 -0.147 0.000 1.181 257 F HN 0.570 nan 8.300 nan 0.000 0.435 258 Y N 3.390 123.538 120.300 -0.253 0.000 2.675 258 Y HA 0.338 4.942 4.550 0.089 0.000 0.328 258 Y C 0.811 176.580 175.900 -0.218 0.000 1.092 258 Y CA -0.918 57.108 58.100 -0.122 0.000 1.190 258 Y CB 1.307 39.719 38.460 -0.079 0.000 1.350 258 Y HN 0.280 nan 8.280 nan 0.000 0.525 259 V N 0.955 120.952 119.914 0.139 0.000 2.469 259 V HA -0.296 3.879 4.120 0.092 0.000 0.251 259 V C 1.339 177.397 176.094 -0.060 0.000 1.064 259 V CA 2.166 64.512 62.300 0.077 0.000 1.066 259 V CB -0.306 31.607 31.823 0.149 0.000 0.667 259 V HN 0.892 nan 8.190 nan 0.000 0.461 260 Q N -0.142 119.602 119.800 -0.092 0.000 2.224 260 Q HA -0.153 4.242 4.340 0.092 0.000 0.203 260 Q C 1.808 177.678 176.000 -0.217 0.000 0.970 260 Q CA 1.851 57.560 55.803 -0.155 0.000 0.865 260 Q CB -0.383 28.291 28.738 -0.107 0.000 0.922 260 Q HN 0.620 nan 8.270 nan 0.000 0.445 261 D N 0.279 120.452 120.400 -0.379 0.000 2.183 261 D HA -0.140 4.556 4.640 0.092 0.000 0.203 261 D C 1.689 177.809 176.300 -0.300 0.000 0.969 261 D CA 0.947 54.610 54.000 -0.562 0.000 0.842 261 D CB -0.019 39.983 40.800 -1.329 0.000 0.957 261 D HN 0.242 nan 8.370 nan 0.000 0.484 262 E N 0.666 120.756 120.200 -0.184 0.000 2.072 262 E HA -0.112 4.294 4.350 0.092 0.000 0.191 262 E C 2.000 178.611 176.600 0.019 0.000 0.985 262 E CA 0.623 57.120 56.400 0.160 0.000 0.801 262 E CB -0.110 29.745 29.700 0.258 0.000 0.750 262 E HN 0.087 nan 8.360 nan 0.000 0.452 263 I N 0.307 120.775 120.570 -0.170 0.000 2.252 263 I HA -0.232 3.994 4.170 0.092 0.000 0.245 263 I C 2.217 178.212 176.117 -0.203 0.000 1.102 263 I CA 1.241 62.329 61.300 -0.354 0.000 1.385 263 I CB -1.339 36.264 38.000 -0.663 0.000 1.064 263 I HN 0.245 nan 8.210 nan 0.000 0.414 264 Y N 2.049 122.211 120.300 -0.229 0.000 2.224 264 Y HA -0.250 4.356 4.550 0.093 0.000 0.289 264 Y C 2.746 178.614 175.900 -0.053 0.000 1.146 264 Y CA 2.007 60.021 58.100 -0.144 0.000 1.182 264 Y CB -0.141 38.240 38.460 -0.131 0.000 0.983 264 Y HN 0.034 nan 8.280 nan 0.000 0.524 265 K N 0.570 121.042 120.400 0.119 0.000 2.057 265 K HA -0.145 4.230 4.320 0.092 0.000 0.207 265 K C 1.099 177.705 176.600 0.009 0.000 1.049 265 K CA 1.469 57.819 56.287 0.106 0.000 0.931 265 K CB -0.108 32.521 32.500 0.215 0.000 0.714 265 K HN 0.311 nan 8.250 nan 0.000 0.440 266 R N 0.945 121.453 120.500 0.013 0.000 2.752 266 R HA 0.040 4.436 4.340 0.092 0.000 0.279 266 R C 1.292 177.612 176.300 0.034 0.000 1.212 266 R CA -0.071 56.051 56.100 0.036 0.000 1.169 266 R CB 0.246 30.596 30.300 0.084 0.000 1.286 266 R HN 0.260 nan 8.270 nan 0.000 0.564 267 K N -0.440 119.915 120.400 -0.075 0.000 2.152 267 K HA -0.107 4.269 4.320 0.092 0.000 0.206 267 K C 1.198 177.822 176.600 0.040 0.000 1.048 267 K CA 1.811 58.055 56.287 -0.071 0.000 0.933 267 K CB -0.219 32.109 32.500 -0.286 0.000 0.721 267 K HN -0.101 nan 8.250 nan 0.000 0.447 268 T N 1.160 115.725 114.554 0.019 0.000 2.737 268 T HA -0.087 4.318 4.350 0.092 0.000 0.265 268 T C 1.485 176.245 174.700 0.100 0.000 1.038 268 T CA 1.660 63.789 62.100 0.048 0.000 1.144 268 T CB -0.225 68.660 68.868 0.028 0.000 0.866 268 T HN 0.350 nan 8.240 nan 0.000 0.434 269 E N 0.773 121.046 120.200 0.121 0.000 2.077 269 E HA -0.018 4.387 4.350 0.092 0.000 0.193 269 E C 1.686 178.414 176.600 0.214 0.000 0.989 269 E CA 0.735 57.231 56.400 0.161 0.000 0.800 269 E CB -0.434 29.366 29.700 0.166 0.000 0.746 269 E HN 0.485 nan 8.360 nan 0.000 0.452 270 F N 0.549 120.550 119.950 0.085 0.000 2.186 270 F HA -0.090 4.493 4.527 0.094 0.000 0.299 270 F C 1.738 177.615 175.800 0.128 0.000 1.090 270 F CA 1.086 59.145 58.000 0.097 0.000 1.307 270 F CB 0.001 38.998 39.000 -0.006 0.000 1.019 270 F HN -0.038 nan 8.300 nan 0.000 0.489 271 L N 0.646 121.982 121.223 0.188 0.000 2.005 271 L HA -0.274 4.122 4.340 0.092 0.000 0.207 271 L C 2.293 179.221 176.870 0.097 0.000 1.072 271 L CA 1.942 56.856 54.840 0.124 0.000 0.744 271 L CB -0.844 41.291 42.059 0.126 0.000 0.895 271 L HN 0.327 nan 8.230 nan 0.000 0.433 272 N N -0.132 118.632 118.700 0.106 0.000 2.309 272 N HA -0.194 4.602 4.740 0.092 0.000 0.182 272 N C 1.979 177.623 175.510 0.223 0.000 1.018 272 N CA 0.801 53.922 53.050 0.120 0.000 0.876 272 N CB -0.259 38.293 38.487 0.108 0.000 0.972 272 N HN 0.341 nan 8.380 nan 0.000 0.434 273 L N 0.149 121.482 121.223 0.183 0.000 1.976 273 L HA -0.141 4.254 4.340 0.092 0.000 0.209 273 L C 2.487 179.400 176.870 0.071 0.000 1.071 273 L CA 1.464 56.391 54.840 0.146 0.000 0.746 273 L CB -0.432 41.628 42.059 0.003 0.000 0.890 273 L HN 0.079 nan 8.230 nan 0.000 0.432 274 F N 0.474 120.282 119.950 -0.236 0.000 2.134 274 F HA -0.144 4.439 4.527 0.092 0.000 0.299 274 F C 1.647 177.396 175.800 -0.086 0.000 1.097 274 F CA 0.940 58.798 58.000 -0.237 0.000 1.264 274 F CB -0.068 38.694 39.000 -0.398 0.000 1.001 274 F HN 0.122 nan 8.300 nan 0.000 0.479 278 K N 0.989 121.312 120.400 -0.129 0.000 3.156 278 K HA -0.225 4.150 4.320 0.092 0.000 0.266 278 K C -0.697 175.707 176.600 -0.327 0.000 0.966 278 K CA 0.680 56.812 56.287 -0.258 0.000 0.719 278 K CB -1.683 30.704 32.500 -0.189 0.000 1.333 278 K HN 0.286 nan 8.250 nan 0.000 0.468 279 C N 2.035 121.106 119.300 -0.381 0.000 2.651 279 C HA 0.051 4.566 4.460 0.092 0.000 0.410 279 C C 0.973 175.769 174.990 -0.323 0.000 1.372 279 C CA -0.455 58.365 59.018 -0.331 0.000 1.707 279 C CB -0.124 27.496 27.740 -0.200 0.000 2.501 279 C HN 0.227 nan 8.230 nan 0.000 0.598 280 E N 2.693 122.758 120.200 -0.225 0.000 2.257 280 E HA 0.206 4.612 4.350 0.092 0.000 0.278 280 E C -0.393 176.404 176.600 0.330 0.000 1.049 280 E CA -0.202 56.231 56.400 0.055 0.000 0.876 280 E CB 1.118 30.906 29.700 0.147 0.000 1.035 280 E HN 0.522 nan 8.360 nan 0.000 0.419 281 L N 5.013 126.456 121.223 0.366 0.000 2.287 281 L HA 0.338 4.734 4.340 0.092 0.000 0.287 281 L C -1.567 175.552 176.870 0.414 0.000 1.022 281 L CA -0.560 54.557 54.840 0.461 0.000 0.814 281 L CB 0.408 42.768 42.059 0.501 0.000 1.217 281 L HN 0.242 nan 8.230 nan 0.000 0.420 282 Y N 5.460 126.082 120.300 0.536 0.000 2.409 282 Y HA 0.668 5.272 4.550 0.090 0.000 0.339 282 Y C -0.154 176.157 175.900 0.684 0.000 1.033 282 Y CA -0.910 57.583 58.100 0.655 0.000 1.094 282 Y CB 1.877 40.777 38.460 0.734 0.000 1.210 282 Y HN 0.344 nan 8.280 nan 0.000 0.456 283 I N 2.914 123.985 120.570 0.836 0.000 2.447 283 I HA 0.288 4.514 4.170 0.092 0.000 0.287 283 I C -0.941 175.474 176.117 0.496 0.000 1.023 283 I CA -0.617 61.033 61.300 0.584 0.000 1.083 283 I CB 1.320 39.516 38.000 0.326 0.000 1.245 283 I HN 0.636 nan 8.210 nan 0.000 0.434 284 C N 5.726 125.261 119.300 0.391 0.000 2.442 284 C HA 0.874 5.390 4.460 0.092 0.000 0.335 284 C C 0.492 175.461 174.990 -0.034 0.000 1.134 284 C CA 0.801 59.834 59.018 0.023 0.000 1.344 284 C CB -0.088 27.534 27.740 -0.196 0.000 1.956 284 C HN 1.151 nan 8.230 nan 0.000 0.438 285 G N 5.502 114.171 108.800 -0.219 0.000 2.272 285 G HA2 0.100 4.115 3.960 0.092 0.000 0.068 285 G HA3 0.100 4.115 3.960 0.092 0.000 0.068 285 G C -1.340 173.379 174.900 -0.300 0.000 1.073 285 G CA -0.721 44.163 45.100 -0.360 0.000 1.154 285 G HN 0.644 nan 8.290 nan 0.000 0.429 286 K N 1.183 121.482 120.400 -0.168 0.000 2.448 286 K HA 0.225 4.600 4.320 0.092 0.000 0.278 286 K C 1.061 177.617 176.600 -0.073 0.000 1.009 286 K CA -0.040 56.170 56.287 -0.129 0.000 0.995 286 K CB 1.452 33.872 32.500 -0.133 0.000 0.917 286 K HN 0.454 nan 8.250 nan 0.000 0.481 287 K N 1.206 121.577 120.400 -0.047 0.000 2.152 287 K HA -0.112 4.263 4.320 0.092 0.000 0.206 287 K C 1.850 178.484 176.600 0.058 0.000 1.048 287 K CA 1.315 57.606 56.287 0.006 0.000 0.933 287 K CB 0.016 32.541 32.500 0.041 0.000 0.721 287 K HN 0.462 nan 8.250 nan 0.000 0.447 288 S N 0.806 116.532 115.700 0.042 0.000 2.387 288 S HA -0.148 4.378 4.470 0.092 0.000 0.230 288 S C 1.754 176.405 174.600 0.086 0.000 1.035 288 S CA 1.294 59.544 58.200 0.083 0.000 1.014 288 S CB -0.373 62.809 63.200 -0.030 0.000 0.836 288 S HN 0.256 nan 8.310 nan 0.000 0.466 289 I N 1.089 121.669 120.570 0.018 0.000 2.399 289 I HA -0.235 3.990 4.170 0.092 0.000 0.254 289 I C 2.690 178.806 176.117 -0.003 0.000 1.146 289 I CA 1.068 62.373 61.300 0.007 0.000 1.412 289 I CB -0.360 37.654 38.000 0.023 0.000 1.076 289 I HN 0.233 nan 8.210 nan 0.000 0.432 290 R N 0.402 120.885 120.500 -0.028 0.000 2.066 290 R HA -0.184 4.212 4.340 0.092 0.000 0.232 290 R C 2.442 178.644 176.300 -0.163 0.000 1.131 290 R CA 1.795 57.815 56.100 -0.134 0.000 0.955 290 R CB -0.288 29.853 30.300 -0.263 0.000 0.851 290 R HN 0.286 nan 8.270 nan 0.000 0.432 291 Y N 0.452 120.732 120.300 -0.033 0.000 2.181 291 Y HA -0.196 4.406 4.550 0.087 0.000 0.288 291 Y C 2.343 178.213 175.900 -0.050 0.000 1.146 291 Y CA 1.546 59.623 58.100 -0.038 0.000 1.164 291 Y CB -0.066 38.371 38.460 -0.038 0.000 0.982 291 Y HN 0.016 nan 8.280 nan 0.000 0.515 292 K N -0.538 119.912 120.400 0.084 0.000 2.076 292 K HA -0.067 4.308 4.320 0.092 0.000 0.204 292 K C 2.040 178.611 176.600 -0.048 0.000 1.051 292 K CA 1.268 57.558 56.287 0.005 0.000 0.949 292 K CB -0.403 32.070 32.500 -0.045 0.000 0.726 292 K HN 0.081 nan 8.250 nan 0.000 0.443 293 V N 1.320 121.171 119.914 -0.104 0.000 2.343 293 V HA -0.241 3.934 4.120 0.092 0.000 0.247 293 V C 2.238 178.260 176.094 -0.120 0.000 1.051 293 V CA 1.566 63.748 62.300 -0.196 0.000 1.036 293 V CB -0.317 31.388 31.823 -0.196 0.000 0.654 293 V HN 0.261 nan 8.190 nan 0.000 0.451 294 M N 0.120 119.674 119.600 -0.076 0.000 2.159 294 M HA -0.141 4.394 4.480 0.092 0.000 0.263 294 M C 1.684 177.959 176.300 -0.043 0.000 1.063 294 M CA 1.590 56.850 55.300 -0.066 0.000 1.110 294 M CB -0.857 31.703 32.600 -0.067 0.000 1.374 294 M HN 0.326 nan 8.290 nan 0.000 0.411 295 D N -0.156 120.235 120.400 -0.014 0.000 2.117 295 D HA -0.131 4.565 4.640 0.092 0.000 0.197 295 D C 1.917 178.222 176.300 0.008 0.000 0.987 295 D CA 1.129 55.135 54.000 0.009 0.000 0.829 295 D CB -0.315 40.506 40.800 0.035 0.000 0.961 295 D HN 0.252 nan 8.370 nan 0.000 0.460 296 I N 0.589 121.159 120.570 0.000 0.000 2.264 296 I HA -0.193 4.033 4.170 0.092 0.000 0.248 296 I C 2.353 178.479 176.117 0.016 0.000 1.111 296 I CA 0.905 62.213 61.300 0.013 0.000 1.382 296 I CB -0.938 37.057 38.000 -0.008 0.000 1.060 296 I HN 0.103 nan 8.210 nan 0.000 0.418 297 L N -0.257 120.946 121.223 -0.033 0.000 2.162 297 L HA -0.078 4.317 4.340 0.092 0.000 0.205 297 L C 2.573 179.419 176.870 -0.041 0.000 1.086 297 L CA 0.586 55.367 54.840 -0.099 0.000 0.778 297 L CB -0.574 41.318 42.059 -0.279 0.000 0.928 297 L HN 0.125 nan 8.230 nan 0.000 0.446 298 K N 1.240 121.624 120.400 -0.027 0.000 2.002 298 K HA -0.068 4.307 4.320 0.092 0.000 0.209 298 K C 1.437 178.042 176.600 0.008 0.000 1.048 298 K CA 1.224 57.508 56.287 -0.006 0.000 0.930 298 K CB -0.436 32.063 32.500 -0.002 0.000 0.714 298 K HN 0.381 nan 8.250 nan 0.000 0.438 309 K N 1.579 121.949 120.400 -0.050 0.000 2.486 309 K HA 0.152 4.528 4.320 0.092 0.000 0.194 309 K C 1.482 177.981 176.600 -0.168 0.000 1.033 309 K CA 0.390 56.614 56.287 -0.104 0.000 1.004 309 K CB 0.190 32.657 32.500 -0.055 0.000 0.798 309 K HN 0.133 nan 8.250 nan 0.000 0.495 310 R N 0.023 120.468 120.500 -0.092 0.000 2.317 310 R HA 0.105 4.500 4.340 0.092 0.000 0.208 310 R C -0.175 176.083 176.300 -0.069 0.000 0.914 310 R CA 0.024 56.093 56.100 -0.050 0.000 1.060 310 R CB 0.751 31.038 30.300 -0.023 0.000 1.015 310 R HN -0.108 nan 8.270 nan 0.000 0.498 311 V N 2.352 122.155 119.914 -0.186 0.000 2.394 311 V HA 0.213 4.389 4.120 0.092 0.000 0.282 311 V C -0.195 175.658 176.094 -0.401 0.000 1.031 311 V CA -0.567 61.657 62.300 -0.128 0.000 0.881 311 V CB 1.415 33.233 31.823 -0.008 0.000 0.982 311 V HN 0.219 nan 8.190 nan 0.000 0.451 312 H N 3.400 122.427 119.070 -0.072 0.000 2.589 312 H HA 0.666 5.277 4.556 0.091 0.000 0.351 312 H C -1.183 174.355 175.328 0.350 0.000 1.074 312 H CA -0.550 55.508 56.048 0.017 0.000 1.203 312 H CB 2.425 31.944 29.762 -0.405 0.000 1.558 312 H HN 0.407 nan 8.280 nan 0.000 0.522 313 V N 2.387 122.593 119.914 0.486 0.000 2.638 313 V HA 0.252 4.428 4.120 0.092 0.000 0.306 313 V C -0.085 176.180 176.094 0.286 0.000 1.052 313 V CA -0.734 61.799 62.300 0.389 0.000 0.885 313 V CB 2.536 34.468 31.823 0.180 0.000 0.999 313 V HN 0.791 nan 8.190 nan 0.000 0.424 314 E N 3.234 123.452 120.200 0.030 0.000 2.409 314 E HA 0.551 4.957 4.350 0.092 0.000 0.259 314 E C -1.355 175.192 176.600 -0.088 0.000 0.932 314 E CA -0.370 55.937 56.400 -0.156 0.000 0.809 314 E CB 1.932 31.232 29.700 -0.667 0.000 1.341 314 E HN 0.681 nan 8.360 nan 0.000 0.405 315 V N 1.656 121.576 119.914 0.010 0.000 2.769 315 V HA 0.850 5.025 4.120 0.092 0.000 0.312 315 V C -0.705 175.444 176.094 0.092 0.000 1.058 315 V CA -0.477 61.808 62.300 -0.025 0.000 0.952 315 V CB 0.735 32.542 31.823 -0.027 0.000 1.019 315 V HN 0.635 nan 8.190 nan 0.000 0.445 316 Y N 0.000 120.279 120.300 -0.035 0.000 2.660 316 Y HA 0.000 4.607 4.550 0.095 0.000 0.201 316 Y CA 0.000 58.080 58.100 -0.033 0.000 1.940 316 Y CB 0.000 38.426 38.460 -0.057 0.000 1.050 316 Y HN 0.000 nan 8.280 nan 0.000 0.758