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 3kd3_1_A DATA FIRST_RESID 2 DATA SEQUENCE KNIIFDFDST LIKKESLELI LEPILQKSPA KLKEIEYITN LGXQGDISFR DATA SEQUENCE DSLQKRLAIA SPTKQSIKEF SNKYCPNLLT DGIKELVQDL KNKGFEIWIF DATA SEQUENCE SGGLSESIQP FADYLNIPRE NIFAVETIWN SDGSFKELDN SNGACDSKLS DATA SEQUENCE AFDKAKGLID GEVIAIGDGY TDYQLYEKGY ATKFIAYXEH IEREKVINLS DATA SEQUENCE KYVARNVAEL ASLI 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.748 176.600 0.247 0.000 0.988 2 K CA 0.000 56.315 56.287 0.046 0.000 0.838 2 K CB 0.000 32.384 32.500 -0.193 0.000 1.064 3 N N 1.165 120.102 118.700 0.396 0.000 2.235 3 N HA 0.498 5.237 4.740 -0.002 0.000 0.293 3 N C -1.350 174.393 175.510 0.387 0.000 1.083 3 N CA -0.835 52.502 53.050 0.479 0.000 0.801 3 N CB 1.689 40.417 38.487 0.401 0.000 1.559 3 N HN 0.420 nan 8.380 nan 0.000 0.472 4 I N 2.125 122.889 120.570 0.324 0.000 2.378 4 I HA 0.432 4.601 4.170 -0.002 0.000 0.291 4 I C -0.431 175.764 176.117 0.130 0.000 0.992 4 I CA -0.416 60.885 61.300 0.001 0.000 1.154 4 I CB 1.239 39.049 38.000 -0.318 0.000 1.315 4 I HN 0.517 nan 8.210 nan 0.000 0.448 5 I N 6.214 126.795 120.570 0.018 0.000 2.355 5 I HA 0.310 4.479 4.170 -0.002 0.000 0.288 5 I C -0.677 175.468 176.117 0.048 0.000 0.999 5 I CA -0.447 60.959 61.300 0.177 0.000 1.163 5 I CB 1.005 39.069 38.000 0.106 0.000 1.316 5 I HN 0.258 nan 8.210 nan 0.000 0.454 6 F N 3.859 123.970 119.950 0.268 0.000 2.399 6 F HA 0.297 4.823 4.527 -0.002 0.000 0.334 6 F C 0.676 176.619 175.800 0.240 0.000 1.097 6 F CA -0.368 57.748 58.000 0.194 0.000 1.076 6 F CB 0.898 39.989 39.000 0.151 0.000 1.162 6 F HN 0.393 nan 8.300 nan 0.000 0.495 7 D N 1.103 121.751 120.400 0.413 0.000 2.354 7 D HA 0.082 4.721 4.640 -0.002 0.000 0.247 7 D C 0.344 176.850 176.300 0.344 0.000 1.138 7 D CA -0.024 54.180 54.000 0.341 0.000 0.958 7 D CB 0.723 41.679 40.800 0.261 0.000 1.144 7 D HN 0.327 nan 8.370 nan 0.000 0.458 8 F N 0.718 120.740 119.950 0.119 0.000 2.208 8 F HA 0.163 4.689 4.527 -0.002 0.000 0.282 8 F C 0.443 176.246 175.800 0.005 0.000 1.071 8 F CA 0.301 58.322 58.000 0.034 0.000 1.228 8 F CB -0.165 38.847 39.000 0.020 0.000 1.088 8 F HN 0.187 nan 8.300 nan 0.000 0.512 9 D N 1.538 121.912 120.400 -0.043 0.000 2.458 9 D HA 0.041 4.680 4.640 -0.002 0.000 0.243 9 D C 0.805 177.068 176.300 -0.060 0.000 1.146 9 D CA 1.014 54.915 54.000 -0.166 0.000 0.877 9 D CB 1.002 41.813 40.800 0.019 0.000 1.176 9 D HN 0.391 nan 8.370 nan 0.000 0.461 10 S N 0.575 116.212 115.700 -0.106 0.000 3.257 10 S HA -0.204 4.265 4.470 -0.002 0.000 0.300 10 S C 1.207 175.966 174.600 0.265 0.000 1.275 10 S CA 1.623 59.858 58.200 0.059 0.000 1.023 10 S CB -0.871 62.396 63.200 0.111 0.000 1.180 10 S HN 0.656 nan 8.310 nan 0.000 0.660 11 T N 0.127 114.757 114.554 0.127 0.000 3.393 11 T HA 0.338 4.687 4.350 -0.002 0.000 0.231 11 T C 1.577 176.236 174.700 -0.067 0.000 0.983 11 T CA 0.325 62.504 62.100 0.132 0.000 1.272 11 T CB -0.138 68.823 68.868 0.154 0.000 1.214 11 T HN 0.194 nan 8.240 nan 0.000 0.368 12 L N 1.435 122.565 121.223 -0.154 0.000 2.156 12 L HA 0.283 4.622 4.340 -0.002 0.000 0.208 12 L C 0.846 177.569 176.870 -0.246 0.000 1.095 12 L CA 0.810 55.511 54.840 -0.233 0.000 0.770 12 L CB -0.268 41.703 42.059 -0.147 0.000 0.914 12 L HN 0.403 nan 8.230 nan 0.000 0.439 13 I N -4.854 115.461 120.570 -0.425 0.000 2.797 13 I HA 0.253 4.422 4.170 -0.002 0.000 0.307 13 I C 0.681 176.521 176.117 -0.462 0.000 1.033 13 I CA -0.827 60.180 61.300 -0.487 0.000 1.071 13 I CB 1.553 39.062 38.000 -0.819 0.000 1.255 13 I HN -0.152 nan 8.210 nan 0.000 0.445 14 K N 1.595 121.671 120.400 -0.539 0.000 2.366 14 K HA 0.167 4.486 4.320 -0.002 0.000 0.198 14 K C 0.125 176.384 176.600 -0.568 0.000 1.044 14 K CA 0.852 56.575 56.287 -0.941 0.000 0.973 14 K CB 0.059 32.193 32.500 -0.610 0.000 0.767 14 K HN 0.551 nan 8.250 nan 0.000 0.475 15 K N 0.295 120.470 120.400 -0.374 0.000 2.372 15 K HA 0.255 4.574 4.320 -0.002 0.000 0.251 15 K C -0.770 175.705 176.600 -0.208 0.000 1.055 15 K CA -0.844 55.302 56.287 -0.236 0.000 0.879 15 K CB 1.550 33.919 32.500 -0.219 0.000 1.384 15 K HN -0.193 nan 8.250 nan 0.000 0.465 16 E N 1.471 121.595 120.200 -0.127 0.000 2.167 16 E HA 0.052 4.401 4.350 -0.002 0.000 0.284 16 E C 0.571 177.116 176.600 -0.092 0.000 1.016 16 E CA 0.065 56.413 56.400 -0.087 0.000 0.817 16 E CB 1.573 31.253 29.700 -0.033 0.000 1.080 16 E HN 0.704 nan 8.360 nan 0.000 0.397 17 S N 3.177 118.818 115.700 -0.098 0.000 2.368 17 S HA -0.191 4.278 4.470 -0.002 0.000 0.224 17 S C 1.801 176.242 174.600 -0.264 0.000 1.029 17 S CA 0.530 58.618 58.200 -0.186 0.000 0.988 17 S CB -0.148 62.986 63.200 -0.110 0.000 0.838 17 S HN 0.423 nan 8.310 nan 0.000 0.462 18 L N 2.140 123.286 121.223 -0.127 0.000 2.046 18 L HA 0.010 4.349 4.340 -0.002 0.000 0.208 18 L C 2.370 179.197 176.870 -0.072 0.000 1.077 18 L CA 1.870 56.648 54.840 -0.102 0.000 0.747 18 L CB -0.943 41.095 42.059 -0.035 0.000 0.896 18 L HN 0.317 nan 8.230 nan 0.000 0.432 19 E N -0.506 119.668 120.200 -0.043 0.000 2.085 19 E HA -0.254 4.095 4.350 -0.002 0.000 0.194 19 E C 2.245 178.848 176.600 0.004 0.000 0.994 19 E CA 1.753 58.144 56.400 -0.015 0.000 0.801 19 E CB -0.323 29.373 29.700 -0.008 0.000 0.743 19 E HN 0.508 nan 8.360 nan 0.000 0.453 20 L N 0.380 121.600 121.223 -0.004 0.000 2.156 20 L HA -0.123 4.216 4.340 -0.002 0.000 0.208 20 L C 2.330 179.315 176.870 0.193 0.000 1.095 20 L CA 0.634 55.530 54.840 0.094 0.000 0.770 20 L CB -0.217 41.887 42.059 0.075 0.000 0.914 20 L HN 0.171 nan 8.230 nan 0.000 0.439 21 I N -0.332 120.257 120.570 0.032 0.000 2.315 21 I HA -0.284 3.885 4.170 -0.002 0.000 0.248 21 I C 2.139 178.300 176.117 0.073 0.000 1.117 21 I CA 1.298 62.627 61.300 0.049 0.000 1.404 21 I CB -0.046 37.878 38.000 -0.127 0.000 1.071 21 I HN 0.211 nan 8.210 nan 0.000 0.419 22 L N 0.032 121.278 121.223 0.038 0.000 2.446 22 L HA -0.056 4.283 4.340 -0.002 0.000 0.219 22 L C 2.393 179.293 176.870 0.050 0.000 1.116 22 L CA 0.428 55.289 54.840 0.034 0.000 0.844 22 L CB -0.412 41.652 42.059 0.009 0.000 0.970 22 L HN 0.285 nan 8.230 nan 0.000 0.457 23 E N 1.298 121.541 120.200 0.072 0.000 2.085 23 E HA -0.213 4.136 4.350 -0.002 0.000 0.194 23 E C -0.643 175.998 176.600 0.067 0.000 0.994 23 E CA 1.336 57.779 56.400 0.071 0.000 0.801 23 E CB -0.460 29.296 29.700 0.094 0.000 0.743 23 E HN 0.291 nan 8.360 nan 0.000 0.453 24 P HA -0.128 nan 4.420 nan 0.000 0.216 24 P C 1.155 178.480 177.300 0.042 0.000 1.153 24 P CA 1.163 64.299 63.100 0.060 0.000 0.848 24 P CB -0.044 31.695 31.700 0.065 0.000 0.787 25 I N -1.483 119.112 120.570 0.041 0.000 2.361 25 I HA -0.173 3.996 4.170 -0.002 0.000 0.251 25 I C 1.869 178.002 176.117 0.026 0.000 1.133 25 I CA 1.567 62.885 61.300 0.030 0.000 1.413 25 I CB -1.055 36.962 38.000 0.029 0.000 1.073 25 I HN -0.108 nan 8.210 nan 0.000 0.424 26 L N 0.325 121.565 121.223 0.029 0.000 2.741 26 L HA 0.146 4.485 4.340 -0.002 0.000 0.237 26 L C 1.763 178.648 176.870 0.024 0.000 1.178 26 L CA -0.146 54.708 54.840 0.024 0.000 0.973 26 L CB -0.267 41.805 42.059 0.022 0.000 1.255 26 L HN 0.175 nan 8.230 nan 0.000 0.498 27 Q N 0.810 120.626 119.800 0.027 0.000 2.135 27 Q HA -0.167 4.172 4.340 -0.002 0.000 0.204 27 Q C 1.768 177.780 176.000 0.019 0.000 0.981 27 Q CA 1.330 57.148 55.803 0.026 0.000 0.856 27 Q CB -0.024 28.730 28.738 0.026 0.000 0.902 27 Q HN 0.467 nan 8.270 nan 0.000 0.425 28 K N 0.264 120.674 120.400 0.017 0.000 2.366 28 K HA 0.054 4.373 4.320 -0.002 0.000 0.198 28 K C 0.295 176.902 176.600 0.012 0.000 1.044 28 K CA 0.302 56.597 56.287 0.013 0.000 0.973 28 K CB 0.409 32.916 32.500 0.012 0.000 0.767 28 K HN -0.075 nan 8.250 nan 0.000 0.475 29 S N 1.746 117.454 115.700 0.013 0.000 2.060 29 S HA 0.175 4.644 4.470 -0.002 0.000 0.156 29 S C -1.994 172.613 174.600 0.012 0.000 1.690 29 S CA -1.015 57.191 58.200 0.010 0.000 1.238 29 S CB 1.257 64.462 63.200 0.010 0.000 1.150 29 S HN 0.066 nan 8.310 nan 0.000 0.437 30 P HA -0.106 nan 4.420 nan 0.000 0.218 30 P C 1.393 178.699 177.300 0.011 0.000 1.148 30 P CA 0.876 63.984 63.100 0.013 0.000 0.822 30 P CB 0.151 31.858 31.700 0.013 0.000 0.784 31 A N 0.590 123.414 122.820 0.005 0.000 1.972 31 A HA -0.173 4.146 4.320 -0.002 0.000 0.219 31 A C 2.247 179.833 177.584 0.004 0.000 1.169 31 A CA 1.515 53.552 52.037 0.000 0.000 0.635 31 A CB -0.978 18.018 19.000 -0.007 0.000 0.810 31 A HN 0.159 nan 8.150 nan 0.000 0.446 32 K N -0.974 119.430 120.400 0.007 0.000 2.097 32 K HA -0.057 4.262 4.320 -0.002 0.000 0.205 32 K C 1.732 178.341 176.600 0.015 0.000 1.050 32 K CA 0.982 57.274 56.287 0.009 0.000 0.938 32 K CB -0.255 32.249 32.500 0.007 0.000 0.718 32 K HN 0.320 nan 8.250 nan 0.000 0.442 33 L N 1.904 123.138 121.223 0.018 0.000 2.056 33 L HA -0.131 4.208 4.340 -0.002 0.000 0.207 33 L C 1.821 178.709 176.870 0.031 0.000 1.078 33 L CA 1.741 56.594 54.840 0.023 0.000 0.749 33 L CB -0.412 41.661 42.059 0.025 0.000 0.901 33 L HN 0.043 nan 8.230 nan 0.000 0.433 34 K N -0.790 119.628 120.400 0.030 0.000 2.097 34 K HA -0.219 4.100 4.320 -0.002 0.000 0.206 34 K C 1.984 178.624 176.600 0.065 0.000 1.049 34 K CA 1.423 57.734 56.287 0.041 0.000 0.933 34 K CB -0.051 32.462 32.500 0.023 0.000 0.717 34 K HN 0.368 nan 8.250 nan 0.000 0.442 35 E N 1.089 121.317 120.200 0.046 0.000 2.077 35 E HA -0.176 4.173 4.350 -0.002 0.000 0.193 35 E C 1.954 178.612 176.600 0.096 0.000 0.989 35 E CA 0.938 57.378 56.400 0.066 0.000 0.800 35 E CB 0.012 29.729 29.700 0.027 0.000 0.746 35 E HN 0.220 nan 8.360 nan 0.000 0.452 36 I N 1.149 121.752 120.570 0.056 0.000 2.208 36 I HA -0.282 3.887 4.170 -0.002 0.000 0.245 36 I C 2.664 178.811 176.117 0.051 0.000 1.097 36 I CA 1.499 62.823 61.300 0.040 0.000 1.363 36 I CB -0.336 37.674 38.000 0.016 0.000 1.051 36 I HN 0.270 nan 8.210 nan 0.000 0.413 37 E N 0.528 120.764 120.200 0.061 0.000 2.085 37 E HA -0.320 4.029 4.350 -0.002 0.000 0.194 37 E C 2.303 178.948 176.600 0.075 0.000 0.994 37 E CA 1.648 58.084 56.400 0.059 0.000 0.801 37 E CB -0.280 29.457 29.700 0.061 0.000 0.743 37 E HN 0.528 nan 8.360 nan 0.000 0.453 38 Y N 0.972 121.274 120.300 0.003 0.000 2.145 38 Y HA -0.215 4.334 4.550 -0.002 0.000 0.286 38 Y C 2.069 177.971 175.900 0.003 0.000 1.145 38 Y CA 1.668 59.770 58.100 0.003 0.000 1.148 38 Y CB -0.085 38.374 38.460 -0.001 0.000 0.981 38 Y HN 0.098 nan 8.280 nan 0.000 0.507 39 I N -0.334 120.260 120.570 0.040 0.000 2.226 39 I HA -0.285 3.884 4.170 -0.002 0.000 0.245 39 I C 2.204 178.279 176.117 -0.070 0.000 1.100 39 I CA 1.850 63.132 61.300 -0.030 0.000 1.374 39 I CB -1.688 36.328 38.000 0.027 0.000 1.057 39 I HN 0.258 nan 8.210 nan 0.000 0.413 40 T N 1.803 116.340 114.554 -0.028 0.000 2.635 40 T HA -0.198 4.151 4.350 -0.002 0.000 0.267 40 T C 1.717 176.405 174.700 -0.021 0.000 1.040 40 T CA 1.796 63.896 62.100 0.001 0.000 1.156 40 T CB -0.339 68.543 68.868 0.023 0.000 0.863 40 T HN 0.290 nan 8.240 nan 0.000 0.430 41 N N 1.206 119.857 118.700 -0.081 0.000 2.166 41 N HA 0.019 4.758 4.740 -0.002 0.000 0.186 41 N C 1.918 177.333 175.510 -0.158 0.000 1.019 41 N CA 0.774 53.759 53.050 -0.108 0.000 0.856 41 N CB -0.625 37.780 38.487 -0.137 0.000 0.993 41 N HN 0.358 nan 8.380 nan 0.000 0.426 42 L N 0.466 121.530 121.223 -0.265 0.000 2.042 42 L HA -0.072 4.267 4.340 -0.002 0.000 0.210 42 L C 1.647 178.457 176.870 -0.099 0.000 1.076 42 L CA 0.902 55.610 54.840 -0.220 0.000 0.749 42 L CB -1.091 40.824 42.059 -0.240 0.000 0.893 42 L HN 0.140 nan 8.230 nan 0.000 0.432 46 G N 1.229 109.846 108.800 -0.305 0.000 2.143 46 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.248 46 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.248 46 G C 0.291 174.950 174.900 -0.402 0.000 0.991 46 G CA 0.686 45.363 45.100 -0.704 0.000 0.689 46 G HN 0.296 nan 8.290 nan 0.000 0.522 47 D N -0.207 120.059 120.400 -0.223 0.000 2.234 47 D HA 0.136 4.774 4.640 -0.002 0.000 0.205 47 D C 1.729 177.974 176.300 -0.093 0.000 0.962 47 D CA 1.476 55.388 54.000 -0.146 0.000 0.855 47 D CB 0.325 41.052 40.800 -0.121 0.000 0.951 47 D HN 0.874 nan 8.370 nan 0.000 0.500 48 I N -2.584 117.944 120.570 -0.071 0.000 3.074 48 I HA 0.396 4.564 4.170 -0.002 0.000 0.310 48 I C -0.086 176.035 176.117 0.008 0.000 1.153 48 I CA -1.172 60.109 61.300 -0.030 0.000 0.993 48 I CB 2.212 40.195 38.000 -0.029 0.000 1.237 48 I HN -0.251 nan 8.210 nan 0.000 0.443 49 S N 1.907 117.625 115.700 0.029 0.000 2.579 49 S HA 0.162 4.631 4.470 -0.002 0.000 0.275 49 S C 0.655 175.313 174.600 0.096 0.000 1.345 49 S CA -0.309 57.942 58.200 0.085 0.000 1.031 49 S CB 0.785 64.031 63.200 0.077 0.000 0.892 49 S HN 0.744 nan 8.310 nan 0.000 0.529 50 F N 2.193 122.180 119.950 0.062 0.000 2.134 50 F HA -0.050 4.476 4.527 -0.002 0.000 0.299 50 F C 2.599 178.428 175.800 0.048 0.000 1.097 50 F CA 1.846 59.883 58.000 0.062 0.000 1.264 50 F CB -0.336 38.714 39.000 0.082 0.000 1.001 50 F HN 0.769 nan 8.300 nan 0.000 0.479 51 R N 0.318 120.768 120.500 -0.083 0.000 2.083 51 R HA -0.188 4.151 4.340 -0.002 0.000 0.237 51 R C 1.917 178.099 176.300 -0.196 0.000 1.137 51 R CA 2.169 58.172 56.100 -0.161 0.000 0.951 51 R CB -0.579 29.728 30.300 0.011 0.000 0.851 51 R HN 0.246 nan 8.270 nan 0.000 0.434 52 D N -0.419 119.913 120.400 -0.114 0.000 2.144 52 D HA -0.144 4.495 4.640 -0.002 0.000 0.199 52 D C 1.843 178.062 176.300 -0.136 0.000 0.984 52 D CA 1.395 55.340 54.000 -0.092 0.000 0.834 52 D CB -0.330 40.444 40.800 -0.044 0.000 0.955 52 D HN 0.181 nan 8.370 nan 0.000 0.465 53 S N -0.076 115.510 115.700 -0.189 0.000 2.348 53 S HA -0.150 4.319 4.470 -0.002 0.000 0.221 53 S C 1.895 176.335 174.600 -0.266 0.000 1.033 53 S CA 0.736 58.817 58.200 -0.198 0.000 1.010 53 S CB -0.348 62.742 63.200 -0.182 0.000 0.891 53 S HN 0.156 nan 8.310 nan 0.000 0.442 54 L N 1.948 122.878 121.223 -0.488 0.000 2.017 54 L HA -0.048 4.291 4.340 -0.002 0.000 0.208 54 L C 2.572 179.311 176.870 -0.219 0.000 1.073 54 L CA 1.910 56.506 54.840 -0.407 0.000 0.745 54 L CB -0.964 40.743 42.059 -0.586 0.000 0.894 54 L HN 0.298 nan 8.230 nan 0.000 0.432 55 Q N -0.264 119.426 119.800 -0.184 0.000 2.084 55 Q HA -0.252 4.087 4.340 -0.002 0.000 0.202 55 Q C 2.317 178.266 176.000 -0.085 0.000 0.978 55 Q CA 1.752 57.493 55.803 -0.103 0.000 0.844 55 Q CB -0.339 28.357 28.738 -0.069 0.000 0.898 55 Q HN 0.430 nan 8.270 nan 0.000 0.426 56 K N 1.174 121.524 120.400 -0.084 0.000 2.057 56 K HA -0.082 4.237 4.320 -0.002 0.000 0.206 56 K C 2.011 178.577 176.600 -0.056 0.000 1.050 56 K CA 1.220 57.475 56.287 -0.054 0.000 0.935 56 K CB -0.074 32.404 32.500 -0.037 0.000 0.715 56 K HN 0.038 nan 8.250 nan 0.000 0.439 57 R N 0.043 120.499 120.500 -0.075 0.000 2.091 57 R HA -0.063 4.276 4.340 -0.002 0.000 0.238 57 R C 2.360 178.606 176.300 -0.089 0.000 1.136 57 R CA 1.698 57.758 56.100 -0.067 0.000 0.959 57 R CB -0.501 29.759 30.300 -0.067 0.000 0.856 57 R HN 0.200 nan 8.270 nan 0.000 0.437 58 L N 0.034 121.180 121.223 -0.128 0.000 2.141 58 L HA -0.130 4.209 4.340 -0.002 0.000 0.209 58 L C 2.639 179.431 176.870 -0.129 0.000 1.094 58 L CA 1.022 55.748 54.840 -0.189 0.000 0.763 58 L CB -0.527 41.367 42.059 -0.275 0.000 0.908 58 L HN 0.261 nan 8.230 nan 0.000 0.437 59 A N 0.357 123.131 122.820 -0.076 0.000 1.933 59 A HA -0.162 4.157 4.320 -0.002 0.000 0.218 59 A C 2.199 179.766 177.584 -0.028 0.000 1.175 59 A CA 1.349 53.363 52.037 -0.037 0.000 0.628 59 A CB -0.542 18.445 19.000 -0.022 0.000 0.814 59 A HN 0.336 nan 8.150 nan 0.000 0.444 60 I N -0.915 119.636 120.570 -0.032 0.000 2.142 60 I HA -0.073 4.096 4.170 -0.002 0.000 0.240 60 I C 1.174 177.278 176.117 -0.021 0.000 1.078 60 I CA 1.209 62.498 61.300 -0.019 0.000 1.343 60 I CB -0.179 37.813 38.000 -0.014 0.000 1.046 60 I HN 0.363 nan 8.210 nan 0.000 0.405 61 A N 0.071 122.868 122.820 -0.039 0.000 2.513 61 A HA 0.551 4.870 4.320 -0.002 0.000 0.296 61 A C -0.440 177.097 177.584 -0.077 0.000 1.052 61 A CA -0.549 51.467 52.037 -0.035 0.000 0.714 61 A CB 1.068 20.058 19.000 -0.016 0.000 1.279 61 A HN 0.146 nan 8.150 nan 0.000 0.397 62 S N 3.054 118.705 115.700 -0.081 0.000 2.525 62 S HA 0.852 5.321 4.470 -0.002 0.000 0.290 62 S C -2.235 172.351 174.600 -0.023 0.000 1.152 62 S CA -1.183 56.912 58.200 -0.175 0.000 1.072 62 S CB 1.207 64.258 63.200 -0.249 0.000 1.027 62 S HN 0.612 nan 8.310 nan 0.000 0.500 63 P HA 0.335 nan 4.420 nan 0.000 0.275 63 P C -0.179 177.276 177.300 0.259 0.000 1.266 63 P CA -0.284 62.897 63.100 0.135 0.000 0.793 63 P CB 0.444 32.257 31.700 0.187 0.000 1.074 64 T N -4.291 110.288 114.554 0.042 0.000 2.942 64 T HA 0.314 4.663 4.350 -0.002 0.000 0.289 64 T C 1.111 175.313 174.700 -0.829 0.000 1.044 64 T CA -0.852 61.115 62.100 -0.221 0.000 1.023 64 T CB 1.865 70.651 68.868 -0.136 0.000 1.123 64 T HN 0.403 nan 8.240 nan 0.000 0.512 65 K N 0.002 119.542 120.400 -1.433 0.000 2.044 65 K HA -0.253 4.066 4.320 -0.002 0.000 0.210 65 K C 2.197 178.463 176.600 -0.556 0.000 1.049 65 K CA 1.978 57.420 56.287 -1.407 0.000 0.927 65 K CB -0.244 31.517 32.500 -1.232 0.000 0.713 65 K HN 0.642 nan 8.250 nan 0.000 0.443 66 Q N 0.702 120.290 119.800 -0.354 0.000 2.167 66 Q HA -0.107 4.232 4.340 -0.002 0.000 0.202 66 Q C 1.881 177.823 176.000 -0.096 0.000 0.970 66 Q CA 2.121 57.821 55.803 -0.173 0.000 0.855 66 Q CB -0.214 28.452 28.738 -0.120 0.000 0.911 66 Q HN 0.456 nan 8.270 nan 0.000 0.438 67 S N -0.590 115.050 115.700 -0.100 0.000 2.399 67 S HA -0.137 4.332 4.470 -0.002 0.000 0.231 67 S C 1.925 176.571 174.600 0.078 0.000 1.022 67 S CA 1.242 59.444 58.200 0.003 0.000 0.983 67 S CB -0.560 62.646 63.200 0.011 0.000 0.803 67 S HN 0.482 nan 8.310 nan 0.000 0.480 68 I N 1.430 122.023 120.570 0.038 0.000 2.286 68 I HA -0.115 4.054 4.170 -0.002 0.000 0.245 68 I C 2.658 178.899 176.117 0.207 0.000 1.104 68 I CA 1.172 62.564 61.300 0.155 0.000 1.397 68 I CB -0.280 37.809 38.000 0.150 0.000 1.072 68 I HN 0.295 nan 8.210 nan 0.000 0.417 69 K N 0.522 120.970 120.400 0.080 0.000 2.097 69 K HA -0.231 4.088 4.320 -0.002 0.000 0.206 69 K C 2.040 178.682 176.600 0.069 0.000 1.049 69 K CA 1.403 57.727 56.287 0.062 0.000 0.933 69 K CB -0.118 32.379 32.500 -0.006 0.000 0.717 69 K HN 0.097 nan 8.250 nan 0.000 0.442 70 E N 0.907 121.150 120.200 0.071 0.000 2.077 70 E HA -0.196 4.153 4.350 -0.002 0.000 0.193 70 E C 1.647 178.311 176.600 0.106 0.000 0.989 70 E CA 1.132 57.564 56.400 0.054 0.000 0.800 70 E CB -0.283 29.448 29.700 0.051 0.000 0.746 70 E HN 0.265 nan 8.360 nan 0.000 0.452 71 F N 0.627 120.639 119.950 0.104 0.000 2.091 71 F HA -0.245 4.280 4.527 -0.002 0.000 0.299 71 F C 2.270 178.226 175.800 0.260 0.000 1.103 71 F CA 2.049 60.206 58.000 0.263 0.000 1.228 71 F CB -0.644 38.537 39.000 0.302 0.000 0.984 71 F HN -0.022 nan 8.300 nan 0.000 0.477 72 S N 0.779 116.565 115.700 0.143 0.000 2.356 72 S HA -0.214 4.255 4.470 -0.002 0.000 0.223 72 S C 1.666 176.148 174.600 -0.197 0.000 1.032 72 S CA 1.438 59.602 58.200 -0.060 0.000 1.005 72 S CB -0.567 62.657 63.200 0.040 0.000 0.867 72 S HN 0.469 nan 8.310 nan 0.000 0.449 73 N N 1.230 119.852 118.700 -0.131 0.000 2.166 73 N HA -0.045 4.694 4.740 -0.002 0.000 0.186 73 N C 1.560 176.920 175.510 -0.250 0.000 1.019 73 N CA 1.081 54.032 53.050 -0.165 0.000 0.856 73 N CB -0.196 38.223 38.487 -0.113 0.000 0.993 73 N HN 0.418 nan 8.380 nan 0.000 0.426 74 K N -0.883 119.299 120.400 -0.362 0.000 2.116 74 K HA 0.022 4.341 4.320 -0.002 0.000 0.203 74 K C 0.859 177.081 176.600 -0.630 0.000 1.052 74 K CA 0.879 56.809 56.287 -0.595 0.000 0.952 74 K CB 0.087 31.980 32.500 -1.011 0.000 0.729 74 K HN 0.209 nan 8.250 nan 0.000 0.446 75 Y N -1.550 118.588 120.300 -0.270 0.000 2.426 75 Y HA 0.204 4.753 4.550 -0.002 0.000 0.249 75 Y C 0.281 176.081 175.900 -0.167 0.000 1.103 75 Y CA -1.124 56.843 58.100 -0.223 0.000 1.256 75 Y CB 0.454 38.697 38.460 -0.362 0.000 1.208 75 Y HN -0.044 nan 8.280 nan 0.000 0.519 76 C N 4.912 124.012 119.300 -0.334 0.000 2.265 76 C HA 0.432 4.891 4.460 -0.002 0.000 0.332 76 C C -1.167 173.542 174.990 -0.468 0.000 1.248 76 C CA -1.378 57.224 59.018 -0.694 0.000 1.727 76 C CB 0.075 27.066 27.740 -1.247 0.000 2.348 76 C HN 0.317 nan 8.230 nan 0.000 0.519 77 P HA 0.114 nan 4.420 nan 0.000 0.282 77 P C 0.647 177.857 177.300 -0.151 0.000 1.327 77 P CA 0.366 63.165 63.100 -0.502 0.000 0.949 77 P CB 0.134 31.220 31.700 -1.023 0.000 1.445 78 N N 0.311 118.966 118.700 -0.075 0.000 2.512 78 N HA -0.045 4.694 4.740 -0.002 0.000 0.183 78 N C 1.384 176.923 175.510 0.047 0.000 1.073 78 N CA 0.490 53.536 53.050 -0.007 0.000 0.911 78 N CB -0.059 38.422 38.487 -0.009 0.000 0.964 78 N HN 0.158 nan 8.380 nan 0.000 0.447 79 L N 1.117 122.404 121.223 0.106 0.000 2.554 79 L HA 0.183 4.521 4.340 -0.002 0.000 0.226 79 L C 0.406 177.252 176.870 -0.042 0.000 1.137 79 L CA 0.348 55.206 54.840 0.031 0.000 0.863 79 L CB -0.155 41.907 42.059 0.006 0.000 0.985 79 L HN 0.009 nan 8.230 nan 0.000 0.451 80 L N 0.324 121.574 121.223 0.045 0.000 2.490 80 L HA 0.029 4.368 4.340 -0.002 0.000 0.274 80 L C 0.785 177.660 176.870 0.010 0.000 1.201 80 L CA -0.096 54.758 54.840 0.024 0.000 0.869 80 L CB 0.041 42.166 42.059 0.110 0.000 1.123 80 L HN 0.017 nan 8.230 nan 0.000 0.484 81 T N 2.287 116.847 114.554 0.010 0.000 2.923 81 T HA -0.111 4.238 4.350 -0.002 0.000 0.304 81 T C 0.270 175.037 174.700 0.111 0.000 1.044 81 T CA -0.133 62.045 62.100 0.129 0.000 1.141 81 T CB -0.044 68.940 68.868 0.193 0.000 1.023 81 T HN 0.521 nan 8.240 nan 0.000 0.533 82 D N 1.725 122.207 120.400 0.137 0.000 2.531 82 D HA 0.043 4.682 4.640 -0.002 0.000 0.239 82 D C 1.382 177.734 176.300 0.087 0.000 1.144 82 D CA 1.586 55.646 54.000 0.100 0.000 0.869 82 D CB 0.233 41.091 40.800 0.097 0.000 1.160 82 D HN 0.911 nan 8.370 nan 0.000 0.484 83 G N 3.744 112.586 108.800 0.072 0.000 2.162 83 G HA2 -0.337 3.622 3.960 -0.002 0.000 0.260 83 G HA3 -0.337 3.622 3.960 -0.002 0.000 0.260 83 G C 1.061 175.988 174.900 0.045 0.000 0.976 83 G CA 0.416 45.552 45.100 0.059 0.000 0.655 83 G HN 0.562 nan 8.290 nan 0.000 0.533 84 I N 0.701 121.292 120.570 0.035 0.000 2.353 84 I HA 0.150 4.319 4.170 -0.002 0.000 0.248 84 I C 2.460 178.570 176.117 -0.012 0.000 1.119 84 I CA 2.413 63.700 61.300 -0.022 0.000 1.417 84 I CB -0.223 37.730 38.000 -0.080 0.000 1.078 84 I HN 0.315 nan 8.210 nan 0.000 0.421 85 K N 0.389 120.813 120.400 0.040 0.000 2.057 85 K HA -0.268 4.051 4.320 -0.002 0.000 0.207 85 K C 2.195 178.802 176.600 0.011 0.000 1.049 85 K CA 1.918 58.223 56.287 0.031 0.000 0.931 85 K CB -0.269 32.261 32.500 0.050 0.000 0.714 85 K HN 0.456 nan 8.250 nan 0.000 0.440 86 E N 0.341 120.554 120.200 0.022 0.000 2.106 86 E HA -0.205 4.144 4.350 -0.002 0.000 0.192 86 E C 2.058 178.676 176.600 0.030 0.000 0.984 86 E CA 0.911 57.324 56.400 0.022 0.000 0.806 86 E CB -0.054 29.662 29.700 0.027 0.000 0.750 86 E HN 0.287 nan 8.360 nan 0.000 0.458 87 L N 0.496 121.738 121.223 0.032 0.000 2.017 87 L HA -0.148 4.191 4.340 -0.002 0.000 0.208 87 L C 2.254 179.163 176.870 0.065 0.000 1.073 87 L CA 1.379 56.247 54.840 0.047 0.000 0.745 87 L CB -0.487 41.602 42.059 0.049 0.000 0.894 87 L HN 0.032 nan 8.230 nan 0.000 0.432 88 V N -0.424 119.519 119.914 0.049 0.000 2.332 88 V HA -0.317 3.802 4.120 -0.002 0.000 0.248 88 V C 2.635 178.775 176.094 0.077 0.000 1.055 88 V CA 1.932 64.281 62.300 0.082 0.000 1.038 88 V CB -0.671 31.170 31.823 0.030 0.000 0.651 88 V HN 0.576 nan 8.190 nan 0.000 0.450 89 Q N 0.156 119.983 119.800 0.044 0.000 2.119 89 Q HA -0.193 4.146 4.340 -0.002 0.000 0.201 89 Q C 1.808 177.843 176.000 0.058 0.000 0.972 89 Q CA 1.873 57.699 55.803 0.039 0.000 0.847 89 Q CB -0.425 28.321 28.738 0.013 0.000 0.903 89 Q HN 0.636 nan 8.270 nan 0.000 0.433 90 D N -0.320 120.116 120.400 0.060 0.000 2.117 90 D HA -0.147 4.492 4.640 -0.002 0.000 0.197 90 D C 1.853 178.221 176.300 0.112 0.000 0.987 90 D CA 1.067 55.110 54.000 0.072 0.000 0.829 90 D CB -0.162 40.674 40.800 0.060 0.000 0.961 90 D HN 0.305 nan 8.370 nan 0.000 0.460 91 L N 0.519 121.813 121.223 0.119 0.000 2.046 91 L HA -0.160 4.179 4.340 -0.002 0.000 0.208 91 L C 2.375 179.417 176.870 0.287 0.000 1.077 91 L CA 1.193 56.144 54.840 0.186 0.000 0.747 91 L CB -0.264 41.821 42.059 0.042 0.000 0.896 91 L HN -0.039 nan 8.230 nan 0.000 0.432 92 K N -0.206 120.301 120.400 0.179 0.000 2.097 92 K HA -0.127 4.192 4.320 -0.002 0.000 0.206 92 K C 1.875 178.542 176.600 0.111 0.000 1.049 92 K CA 1.229 57.601 56.287 0.141 0.000 0.933 92 K CB -0.185 32.364 32.500 0.081 0.000 0.717 92 K HN 0.256 nan 8.250 nan 0.000 0.442 93 N N 0.871 119.630 118.700 0.099 0.000 2.244 93 N HA -0.105 4.634 4.740 -0.002 0.000 0.183 93 N C 1.047 176.601 175.510 0.072 0.000 1.016 93 N CA 0.978 54.070 53.050 0.069 0.000 0.866 93 N CB 0.099 38.620 38.487 0.057 0.000 0.980 93 N HN 0.055 nan 8.380 nan 0.000 0.430 94 K N -0.098 120.377 120.400 0.125 0.000 2.458 94 K HA 0.169 4.488 4.320 -0.002 0.000 0.194 94 K C 0.709 177.299 176.600 -0.017 0.000 1.024 94 K CA 0.206 56.554 56.287 0.102 0.000 1.108 94 K CB 0.224 32.860 32.500 0.226 0.000 0.846 94 K HN 0.279 nan 8.250 nan 0.000 0.518 95 G N 1.200 110.002 108.800 0.002 0.000 2.157 95 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.239 95 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.239 95 G C -0.127 174.700 174.900 -0.121 0.000 0.982 95 G CA -0.485 44.562 45.100 -0.088 0.000 0.650 95 G HN 0.197 nan 8.290 nan 0.000 0.527 96 F N 1.078 121.053 119.950 0.042 0.000 2.396 96 F HA 0.596 5.122 4.527 -0.002 0.000 0.343 96 F C 0.786 176.619 175.800 0.055 0.000 1.104 96 F CA -0.625 57.412 58.000 0.061 0.000 1.161 96 F CB 1.234 40.272 39.000 0.062 0.000 1.146 96 F HN 0.093 nan 8.300 nan 0.000 0.522 97 E N 3.176 123.531 120.200 0.259 0.000 2.313 97 E HA 0.340 4.689 4.350 -0.002 0.000 0.276 97 E C -1.090 175.571 176.600 0.103 0.000 1.031 97 E CA -0.277 56.183 56.400 0.100 0.000 0.857 97 E CB 0.502 30.267 29.700 0.110 0.000 1.040 97 E HN 0.266 nan 8.360 nan 0.000 0.408 98 I N 4.929 125.442 120.570 -0.095 0.000 2.378 98 I HA 0.372 4.541 4.170 -0.002 0.000 0.291 98 I C -0.651 175.404 176.117 -0.103 0.000 0.992 98 I CA -0.683 60.658 61.300 0.068 0.000 1.154 98 I CB 0.384 38.486 38.000 0.170 0.000 1.315 98 I HN 0.587 nan 8.210 nan 0.000 0.448 99 W N 6.015 127.493 121.300 0.296 0.000 2.882 99 W HA 0.685 5.344 4.660 -0.001 0.000 0.345 99 W C -0.545 176.214 176.519 0.399 0.000 1.125 99 W CA -0.503 57.052 57.345 0.350 0.000 1.167 99 W CB 1.433 31.180 29.460 0.479 0.000 1.431 99 W HN 0.151 nan 8.180 nan 0.000 0.543 100 I N 2.317 123.230 120.570 0.571 0.000 2.410 100 I HA 0.349 4.518 4.170 -0.002 0.000 0.286 100 I C -1.289 175.047 176.117 0.365 0.000 1.009 100 I CA -0.712 60.858 61.300 0.449 0.000 1.111 100 I CB 0.860 39.015 38.000 0.258 0.000 1.262 100 I HN 0.195 nan 8.210 nan 0.000 0.443 101 F N 4.500 124.632 119.950 0.304 0.000 2.449 101 F HA 0.545 5.071 4.527 -0.002 0.000 0.342 101 F C 0.388 176.282 175.800 0.156 0.000 1.127 101 F CA -0.426 57.713 58.000 0.231 0.000 0.975 101 F CB 1.968 41.071 39.000 0.173 0.000 1.146 101 F HN 0.348 nan 8.300 nan 0.000 0.444 102 S N 1.456 117.282 115.700 0.210 0.000 2.556 102 S HA 0.570 5.039 4.470 -0.002 0.000 0.271 102 S C 0.397 175.011 174.600 0.025 0.000 1.135 102 S CA -0.212 58.070 58.200 0.136 0.000 0.858 102 S CB 1.577 64.879 63.200 0.170 0.000 1.114 102 S HN 0.789 nan 8.310 nan 0.000 0.468 103 G N 1.431 110.202 108.800 -0.048 0.000 3.042 103 G HA2 0.403 4.362 3.960 -0.002 0.000 0.212 103 G HA3 0.403 4.362 3.960 -0.002 0.000 0.212 103 G C 0.641 175.689 174.900 0.246 0.000 1.166 103 G CA 0.176 45.258 45.100 -0.030 0.000 0.767 103 G HN 0.922 nan 8.290 nan 0.000 0.546 104 G N -0.195 108.714 108.800 0.181 0.000 2.616 104 G HA2 0.455 4.414 3.960 -0.002 0.000 0.268 104 G HA3 0.455 4.414 3.960 -0.002 0.000 0.268 104 G C -0.125 174.828 174.900 0.089 0.000 1.213 104 G CA -0.804 44.394 45.100 0.164 0.000 0.926 104 G HN 0.218 nan 8.290 nan 0.000 0.523 105 L N 1.109 122.364 121.223 0.052 0.000 2.360 105 L HA 0.091 4.430 4.340 -0.002 0.000 0.276 105 L C 1.977 178.839 176.870 -0.013 0.000 1.121 105 L CA -0.288 54.576 54.840 0.040 0.000 0.845 105 L CB 1.380 43.482 42.059 0.071 0.000 1.143 105 L HN 0.677 nan 8.230 nan 0.000 0.452 106 S N 2.375 118.065 115.700 -0.016 0.000 2.374 106 S HA -0.202 4.267 4.470 -0.002 0.000 0.227 106 S C 1.563 176.150 174.600 -0.022 0.000 1.037 106 S CA 1.846 60.012 58.200 -0.057 0.000 1.024 106 S CB 0.002 63.166 63.200 -0.059 0.000 0.861 106 S HN 0.753 nan 8.310 nan 0.000 0.456 107 E N 0.484 120.718 120.200 0.058 0.000 2.204 107 E HA -0.090 4.259 4.350 -0.002 0.000 0.195 107 E C 2.269 178.955 176.600 0.143 0.000 0.990 107 E CA 1.233 57.705 56.400 0.121 0.000 0.821 107 E CB -0.147 29.692 29.700 0.232 0.000 0.750 107 E HN 0.759 nan 8.360 nan 0.000 0.477 108 S N 0.161 115.939 115.700 0.129 0.000 2.461 108 S HA -0.001 4.468 4.470 -0.002 0.000 0.228 108 S C 1.889 176.640 174.600 0.251 0.000 1.005 108 S CA 0.283 58.631 58.200 0.246 0.000 0.942 108 S CB -0.116 63.133 63.200 0.081 0.000 0.776 108 S HN 0.164 nan 8.310 nan 0.000 0.514 109 I N 1.168 121.671 120.570 -0.112 0.000 2.703 109 I HA -0.047 4.122 4.170 -0.002 0.000 0.259 109 I C 2.896 179.011 176.117 -0.004 0.000 1.151 109 I CA 0.757 61.818 61.300 -0.399 0.000 1.470 109 I CB -0.385 37.228 38.000 -0.645 0.000 1.112 109 I HN 0.381 nan 8.210 nan 0.000 0.437 110 Q N 1.619 121.432 119.800 0.021 0.000 2.096 110 Q HA -0.224 4.115 4.340 -0.002 0.000 0.208 110 Q C -0.651 175.392 176.000 0.072 0.000 0.993 110 Q CA 2.338 58.163 55.803 0.035 0.000 0.862 110 Q CB -0.783 27.967 28.738 0.020 0.000 0.915 110 Q HN 0.309 nan 8.270 nan 0.000 0.416 111 P HA -0.133 nan 4.420 nan 0.000 0.217 111 P C 0.611 177.888 177.300 -0.038 0.000 1.150 111 P CA 1.242 64.325 63.100 -0.029 0.000 0.832 111 P CB -0.207 31.403 31.700 -0.151 0.000 0.787 112 F N 0.385 120.400 119.950 0.109 0.000 2.113 112 F HA -0.087 4.439 4.527 -0.001 0.000 0.297 112 F C 2.582 178.474 175.800 0.154 0.000 1.103 112 F CA 1.316 59.416 58.000 0.167 0.000 1.248 112 F CB -1.442 37.745 39.000 0.311 0.000 0.999 112 F HN -0.116 nan 8.300 nan 0.000 0.475 113 A N 0.127 123.101 122.820 0.258 0.000 1.908 113 A HA -0.206 4.113 4.320 -0.002 0.000 0.218 113 A C 1.944 179.590 177.584 0.104 0.000 1.181 113 A CA 2.102 54.225 52.037 0.143 0.000 0.627 113 A CB -0.875 18.165 19.000 0.065 0.000 0.818 113 A HN 0.283 nan 8.150 nan 0.000 0.445 114 D N -1.518 118.935 120.400 0.088 0.000 2.104 114 D HA -0.195 4.444 4.640 -0.002 0.000 0.194 114 D C 1.695 178.042 176.300 0.078 0.000 0.994 114 D CA 1.735 55.770 54.000 0.058 0.000 0.830 114 D CB -0.572 40.252 40.800 0.041 0.000 0.959 114 D HN 0.605 nan 8.370 nan 0.000 0.452 115 Y N 0.958 121.255 120.300 -0.005 0.000 2.224 115 Y HA -0.106 4.443 4.550 -0.001 0.000 0.289 115 Y C 2.048 177.957 175.900 0.015 0.000 1.146 115 Y CA 1.228 59.323 58.100 -0.008 0.000 1.182 115 Y CB -0.163 38.282 38.460 -0.025 0.000 0.983 115 Y HN -0.061 nan 8.280 nan 0.000 0.524 116 L N 0.341 121.641 121.223 0.129 0.000 2.599 116 L HA -0.057 4.282 4.340 -0.002 0.000 0.230 116 L C 0.249 177.113 176.870 -0.010 0.000 1.141 116 L CA 0.500 55.370 54.840 0.049 0.000 0.877 116 L CB -0.393 41.729 42.059 0.106 0.000 1.009 116 L HN 0.265 nan 8.230 nan 0.000 0.447 117 N N 0.540 119.228 118.700 -0.020 0.000 2.754 117 N HA -0.175 4.564 4.740 -0.002 0.000 0.248 117 N C -0.320 175.182 175.510 -0.012 0.000 1.093 117 N CA 0.803 53.837 53.050 -0.027 0.000 0.699 117 N CB -1.538 36.920 38.487 -0.048 0.000 1.016 117 N HN 0.315 nan 8.380 nan 0.000 0.552 118 I N 1.186 121.760 120.570 0.006 0.000 2.331 118 I HA 0.246 4.415 4.170 -0.002 0.000 0.292 118 I C -1.868 174.229 176.117 -0.034 0.000 0.998 118 I CA -1.830 59.468 61.300 -0.002 0.000 1.267 118 I CB 1.201 39.229 38.000 0.046 0.000 1.386 118 I HN -0.255 nan 8.210 nan 0.000 0.476 119 P HA 0.104 nan 4.420 nan 0.000 0.266 119 P C 0.292 177.539 177.300 -0.087 0.000 1.195 119 P CA -0.061 62.984 63.100 -0.091 0.000 0.768 119 P CB 0.557 32.173 31.700 -0.141 0.000 0.838 120 R N 2.383 122.838 120.500 -0.075 0.000 2.120 120 R HA -0.144 4.195 4.340 -0.002 0.000 0.234 120 R C 1.792 178.009 176.300 -0.139 0.000 1.123 120 R CA 1.244 57.290 56.100 -0.089 0.000 0.975 120 R CB -0.228 30.031 30.300 -0.069 0.000 0.866 120 R HN 0.632 nan 8.270 nan 0.000 0.446 121 E N 0.254 120.381 120.200 -0.122 0.000 2.516 121 E HA -0.121 4.228 4.350 -0.002 0.000 0.199 121 E C 0.199 176.732 176.600 -0.111 0.000 1.069 121 E CA 0.819 57.142 56.400 -0.128 0.000 0.876 121 E CB -0.048 29.624 29.700 -0.047 0.000 0.843 121 E HN 0.226 nan 8.360 nan 0.000 0.530 122 N N 0.569 119.207 118.700 -0.102 0.000 2.235 122 N HA 0.251 4.990 4.740 -0.002 0.000 0.209 122 N C -0.391 175.208 175.510 0.149 0.000 1.122 122 N CA 0.015 53.134 53.050 0.116 0.000 0.845 122 N CB 0.601 38.920 38.487 -0.280 0.000 1.004 122 N HN 0.214 nan 8.380 nan 0.000 0.499 123 I N 0.777 121.196 120.570 -0.252 0.000 2.330 123 I HA 0.279 4.448 4.170 -0.002 0.000 0.289 123 I C -0.825 174.870 176.117 -0.704 0.000 1.001 123 I CA -0.547 60.587 61.300 -0.276 0.000 1.193 123 I CB 0.568 38.446 38.000 -0.204 0.000 1.345 123 I HN -0.168 nan 8.210 nan 0.000 0.461 124 F N 6.028 125.748 119.950 -0.384 0.000 2.443 124 F HA 0.695 5.221 4.527 -0.002 0.000 0.369 124 F C 0.418 176.056 175.800 -0.270 0.000 1.090 124 F CA -0.304 57.422 58.000 -0.457 0.000 1.129 124 F CB 1.172 39.582 39.000 -0.984 0.000 1.367 124 F HN 0.482 nan 8.300 nan 0.000 0.465 125 A N 1.040 123.821 122.820 -0.066 0.000 2.524 125 A HA 0.820 5.139 4.320 -0.002 0.000 0.289 125 A C -1.215 176.378 177.584 0.016 0.000 1.248 125 A CA -0.808 51.224 52.037 -0.009 0.000 0.712 125 A CB 0.905 19.879 19.000 -0.042 0.000 1.312 125 A HN 0.138 nan 8.150 nan 0.000 0.441 126 V N 1.962 121.909 119.914 0.054 0.000 2.446 126 V HA 0.141 4.260 4.120 -0.002 0.000 0.276 126 V C 0.193 176.305 176.094 0.030 0.000 1.030 126 V CA 0.436 62.784 62.300 0.079 0.000 1.033 126 V CB -0.095 31.812 31.823 0.140 0.000 0.993 126 V HN 0.763 nan 8.190 nan 0.000 0.477 127 E N 3.141 123.345 120.200 0.007 0.000 2.266 127 E HA 0.546 4.895 4.350 -0.002 0.000 0.277 127 E C -0.056 176.492 176.600 -0.086 0.000 1.018 127 E CA -0.435 55.940 56.400 -0.042 0.000 0.840 127 E CB 1.583 31.253 29.700 -0.050 0.000 1.082 127 E HN 0.813 nan 8.360 nan 0.000 0.395 128 T N -0.299 114.140 114.554 -0.192 0.000 2.893 128 T HA 0.579 4.928 4.350 -0.002 0.000 0.291 128 T C -0.341 173.989 174.700 -0.617 0.000 1.028 128 T CA -0.912 60.941 62.100 -0.412 0.000 0.995 128 T CB 0.956 69.448 68.868 -0.626 0.000 1.051 128 T HN 0.156 nan 8.240 nan 0.000 0.470 129 I N 1.997 122.151 120.570 -0.695 0.000 2.378 129 I HA 0.422 4.591 4.170 -0.002 0.000 0.291 129 I C -0.884 174.824 176.117 -0.682 0.000 0.992 129 I CA -1.351 59.602 61.300 -0.578 0.000 1.154 129 I CB 1.310 39.099 38.000 -0.351 0.000 1.315 129 I HN 0.826 nan 8.210 nan 0.000 0.448 130 W N 4.594 125.851 121.300 -0.071 0.000 2.512 130 W HA 0.431 5.090 4.660 -0.002 0.000 0.335 130 W C 0.476 176.963 176.519 -0.052 0.000 1.088 130 W CA -0.592 56.725 57.345 -0.046 0.000 1.236 130 W CB 0.716 30.181 29.460 0.008 0.000 1.307 130 W HN 0.421 nan 8.180 nan 0.000 0.567 131 N N 0.116 118.943 118.700 0.212 0.000 2.354 131 N HA -0.017 4.722 4.740 -0.002 0.000 0.246 131 N C 1.298 176.884 175.510 0.126 0.000 1.285 131 N CA 0.320 53.441 53.050 0.118 0.000 0.925 131 N CB 0.628 39.168 38.487 0.089 0.000 1.174 131 N HN 0.496 nan 8.380 nan 0.000 0.478 132 S N -0.308 115.437 115.700 0.075 0.000 2.442 132 S HA -0.180 4.289 4.470 -0.002 0.000 0.236 132 S C 0.958 175.586 174.600 0.046 0.000 1.007 132 S CA 1.271 59.506 58.200 0.058 0.000 0.965 132 S CB -0.317 62.905 63.200 0.037 0.000 0.773 132 S HN 0.769 nan 8.310 nan 0.000 0.504 133 D N 0.190 120.619 120.400 0.049 0.000 2.328 133 D HA 0.274 4.913 4.640 -0.002 0.000 0.226 133 D C 1.401 177.712 176.300 0.018 0.000 1.066 133 D CA 0.521 54.539 54.000 0.030 0.000 0.861 133 D CB -0.564 40.255 40.800 0.032 0.000 0.912 133 D HN 0.549 nan 8.370 nan 0.000 0.521 134 G N 0.230 109.051 108.800 0.034 0.000 2.199 134 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.254 134 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.254 134 G C 0.466 175.389 174.900 0.038 0.000 0.982 134 G CA 0.409 45.478 45.100 -0.051 0.000 0.632 134 G HN 0.822 nan 8.290 nan 0.000 0.529 135 S N -0.037 115.754 115.700 0.153 0.000 2.593 135 S HA 0.580 5.049 4.470 -0.002 0.000 0.269 135 S C 0.208 175.100 174.600 0.486 0.000 1.334 135 S CA -0.374 57.979 58.200 0.255 0.000 1.015 135 S CB 1.284 64.588 63.200 0.174 0.000 0.912 135 S HN 1.250 nan 8.310 nan 0.000 0.541 136 F N 1.956 122.141 119.950 0.391 0.000 2.571 136 F HA 0.215 4.741 4.527 -0.002 0.000 0.384 136 F C 1.182 177.058 175.800 0.126 0.000 1.058 136 F CA 0.084 58.267 58.000 0.306 0.000 1.200 136 F CB 0.456 39.584 39.000 0.212 0.000 1.077 136 F HN 0.896 nan 8.300 nan 0.000 0.558 137 K N 4.009 124.081 120.400 -0.547 0.000 2.108 137 K HA 0.108 4.427 4.320 -0.002 0.000 0.204 137 K C -0.401 175.697 176.600 -0.837 0.000 1.036 137 K CA 0.943 56.935 56.287 -0.492 0.000 0.965 137 K CB 0.185 32.510 32.500 -0.291 0.000 0.804 137 K HN 0.847 nan 8.250 nan 0.000 0.454 138 E N -0.216 119.287 120.200 -1.161 0.000 2.396 138 E HA 0.184 4.533 4.350 -0.002 0.000 0.280 138 E C -1.229 175.029 176.600 -0.569 0.000 1.065 138 E CA -0.753 55.191 56.400 -0.759 0.000 0.831 138 E CB 0.664 30.167 29.700 -0.328 0.000 1.272 138 E HN -0.006 nan 8.360 nan 0.000 0.443 139 L N 1.048 122.189 121.223 -0.137 0.000 2.417 139 L HA 0.321 4.660 4.340 -0.002 0.000 0.268 139 L C -0.019 176.804 176.870 -0.078 0.000 1.158 139 L CA -0.375 54.447 54.840 -0.031 0.000 0.819 139 L CB 0.376 42.491 42.059 0.092 0.000 1.112 139 L HN 0.587 nan 8.230 nan 0.000 0.458 140 D N 1.680 122.037 120.400 -0.071 0.000 2.460 140 D HA 0.069 4.708 4.640 -0.002 0.000 0.232 140 D C -0.034 176.260 176.300 -0.011 0.000 1.079 140 D CA -0.339 53.628 54.000 -0.055 0.000 0.864 140 D CB 0.674 41.427 40.800 -0.078 0.000 1.048 140 D HN 0.336 nan 8.370 nan 0.000 0.523 141 N N 1.818 120.523 118.700 0.009 0.000 2.346 141 N HA 0.036 4.775 4.740 -0.002 0.000 0.225 141 N C 0.736 176.268 175.510 0.036 0.000 1.144 141 N CA -0.019 53.053 53.050 0.037 0.000 0.837 141 N CB 0.215 38.733 38.487 0.051 0.000 1.069 141 N HN 0.125 nan 8.380 nan 0.000 0.487 142 S N 0.406 116.119 115.700 0.021 0.000 2.400 142 S HA -0.171 4.298 4.470 -0.002 0.000 0.232 142 S C 1.489 176.115 174.600 0.045 0.000 1.025 142 S CA 1.438 59.653 58.200 0.024 0.000 0.993 142 S CB -0.317 62.890 63.200 0.012 0.000 0.808 142 S HN 0.745 nan 8.310 nan 0.000 0.478 143 N N 0.562 119.299 118.700 0.061 0.000 2.398 143 N HA 0.146 4.885 4.740 -0.002 0.000 0.188 143 N C 1.080 176.654 175.510 0.108 0.000 1.122 143 N CA 0.996 54.109 53.050 0.104 0.000 0.866 143 N CB -0.351 38.222 38.487 0.143 0.000 0.970 143 N HN 0.392 nan 8.380 nan 0.000 0.462 144 G N -0.639 108.215 108.800 0.090 0.000 2.205 144 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.261 144 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.261 144 G C 1.103 176.079 174.900 0.126 0.000 0.980 144 G CA 0.578 45.737 45.100 0.098 0.000 0.632 144 G HN 0.812 nan 8.290 nan 0.000 0.533 145 A N -0.447 122.453 122.820 0.133 0.000 2.067 145 A HA 0.194 4.513 4.320 -0.002 0.000 0.219 145 A C 2.434 180.146 177.584 0.213 0.000 1.158 145 A CA 2.225 54.346 52.037 0.140 0.000 0.661 145 A CB -0.711 18.358 19.000 0.116 0.000 0.801 145 A HN 1.076 nan 8.150 nan 0.000 0.452 146 C N -0.451 118.980 119.300 0.218 0.000 2.456 146 C HA 0.004 4.463 4.460 -0.002 0.000 0.279 146 C C 1.997 177.186 174.990 0.332 0.000 1.427 146 C CA 0.615 59.803 59.018 0.284 0.000 1.778 146 C CB -0.867 26.967 27.740 0.157 0.000 1.842 146 C HN 0.569 nan 8.230 nan 0.000 0.531 147 D N 0.618 121.177 120.400 0.264 0.000 2.290 147 D HA 0.064 4.703 4.640 -0.002 0.000 0.224 147 D C 0.974 177.471 176.300 0.327 0.000 0.967 147 D CA 1.475 55.627 54.000 0.253 0.000 0.893 147 D CB 0.186 41.078 40.800 0.153 0.000 1.037 147 D HN 0.614 nan 8.370 nan 0.000 0.477 148 S N -1.700 114.119 115.700 0.198 0.000 2.645 148 S HA 0.253 4.722 4.470 -0.002 0.000 0.268 148 S C 0.091 174.708 174.600 0.029 0.000 1.110 148 S CA -0.835 57.406 58.200 0.069 0.000 0.823 148 S CB 1.625 64.887 63.200 0.102 0.000 1.091 148 S HN -0.130 nan 8.310 nan 0.000 0.466 149 K N 0.253 120.639 120.400 -0.023 0.000 2.148 149 K HA 0.104 4.422 4.320 -0.002 0.000 0.204 149 K C 1.713 178.370 176.600 0.094 0.000 1.050 149 K CA 1.420 57.758 56.287 0.086 0.000 0.942 149 K CB -0.618 31.905 32.500 0.038 0.000 0.724 149 K HN 0.495 nan 8.250 nan 0.000 0.446 150 L N 0.415 121.678 121.223 0.066 0.000 2.017 150 L HA -0.219 4.120 4.340 -0.002 0.000 0.208 150 L C 2.678 179.635 176.870 0.145 0.000 1.073 150 L CA 1.192 56.121 54.840 0.148 0.000 0.745 150 L CB -0.519 41.618 42.059 0.132 0.000 0.894 150 L HN 0.199 nan 8.230 nan 0.000 0.432 151 S N -0.475 115.294 115.700 0.115 0.000 2.368 151 S HA -0.141 4.328 4.470 -0.002 0.000 0.224 151 S C 2.113 176.757 174.600 0.072 0.000 1.029 151 S CA 1.145 59.401 58.200 0.093 0.000 0.988 151 S CB -0.077 63.181 63.200 0.095 0.000 0.838 151 S HN 0.423 nan 8.310 nan 0.000 0.462 152 A N 0.346 123.241 122.820 0.126 0.000 1.902 152 A HA 0.013 4.332 4.320 -0.002 0.000 0.217 152 A C 1.972 179.611 177.584 0.093 0.000 1.181 152 A CA 1.460 53.592 52.037 0.157 0.000 0.623 152 A CB -1.029 18.147 19.000 0.293 0.000 0.818 152 A HN 0.664 nan 8.150 nan 0.000 0.443 153 F N 0.932 120.816 119.950 -0.110 0.000 2.134 153 F HA -0.177 4.349 4.527 -0.001 0.000 0.299 153 F C 1.961 177.420 175.800 -0.569 0.000 1.097 153 F CA 2.072 59.775 58.000 -0.496 0.000 1.264 153 F CB -0.208 38.278 39.000 -0.856 0.000 1.001 153 F HN 0.379 nan 8.300 nan 0.000 0.479 154 D N 0.055 120.284 120.400 -0.284 0.000 2.123 154 D HA -0.215 4.424 4.640 -0.002 0.000 0.196 154 D C 1.991 178.162 176.300 -0.214 0.000 0.992 154 D CA 1.679 55.534 54.000 -0.241 0.000 0.833 154 D CB -0.121 40.651 40.800 -0.047 0.000 0.954 154 D HN 0.277 nan 8.370 nan 0.000 0.455 155 K N -0.561 119.737 120.400 -0.170 0.000 2.217 155 K HA 0.083 4.402 4.320 -0.002 0.000 0.202 155 K C 1.812 178.279 176.600 -0.222 0.000 1.051 155 K CA 0.999 57.205 56.287 -0.135 0.000 0.952 155 K CB 0.104 32.573 32.500 -0.052 0.000 0.736 155 K HN 0.137 nan 8.250 nan 0.000 0.453 156 A N 1.816 124.385 122.820 -0.418 0.000 2.267 156 A HA -0.032 4.287 4.320 -0.002 0.000 0.213 156 A C 1.715 178.917 177.584 -0.636 0.000 1.192 156 A CA 0.128 51.821 52.037 -0.574 0.000 0.851 156 A CB -0.152 18.194 19.000 -1.091 0.000 0.881 156 A HN 0.285 nan 8.150 nan 0.000 0.494 157 K N -0.419 119.570 120.400 -0.685 0.000 2.360 157 K HA -0.032 4.287 4.320 -0.002 0.000 0.201 157 K C 1.574 177.940 176.600 -0.389 0.000 1.046 157 K CA 1.315 57.161 56.287 -0.734 0.000 0.945 157 K CB -0.572 31.603 32.500 -0.541 0.000 0.750 157 K HN 0.202 nan 8.250 nan 0.000 0.464 158 G N 1.620 110.265 108.800 -0.258 0.000 2.509 158 G HA2 -0.123 3.836 3.960 -0.002 0.000 0.218 158 G HA3 -0.123 3.836 3.960 -0.002 0.000 0.218 158 G C 1.360 176.197 174.900 -0.106 0.000 1.124 158 G CA 0.343 45.359 45.100 -0.140 0.000 0.776 158 G HN 0.231 nan 8.290 nan 0.000 0.547 159 L N -0.201 120.932 121.223 -0.151 0.000 2.529 159 L HA 0.380 4.719 4.340 -0.002 0.000 0.223 159 L C 0.349 177.204 176.870 -0.024 0.000 1.113 159 L CA 0.082 54.909 54.840 -0.023 0.000 0.861 159 L CB 0.168 42.270 42.059 0.072 0.000 1.012 159 L HN 0.079 nan 8.230 nan 0.000 0.461 160 I N 0.370 120.805 120.570 -0.224 0.000 2.382 160 I HA 0.333 4.502 4.170 -0.002 0.000 0.285 160 I C -0.221 175.851 176.117 -0.076 0.000 1.007 160 I CA -0.223 60.945 61.300 -0.220 0.000 1.142 160 I CB 1.355 39.007 38.000 -0.580 0.000 1.289 160 I HN -0.037 nan 8.210 nan 0.000 0.453 161 D N 4.411 124.831 120.400 0.032 0.000 2.362 161 D HA 0.723 5.362 4.640 -0.002 0.000 0.247 161 D C 0.350 176.686 176.300 0.060 0.000 1.050 161 D CA 0.029 54.052 54.000 0.038 0.000 0.839 161 D CB 1.936 42.763 40.800 0.044 0.000 1.283 161 D HN 1.049 nan 8.370 nan 0.000 0.477 162 G N 0.405 109.233 108.800 0.047 0.000 2.615 162 G HA2 0.052 4.011 3.960 -0.002 0.000 0.218 162 G HA3 0.052 4.011 3.960 -0.002 0.000 0.218 162 G C 0.275 175.212 174.900 0.062 0.000 1.339 162 G CA 0.019 45.148 45.100 0.047 0.000 0.884 162 G HN 1.459 nan 8.290 nan 0.000 0.559 163 E N -1.008 119.230 120.200 0.063 0.000 2.392 163 E HA 0.459 4.808 4.350 -0.002 0.000 0.264 163 E C -0.314 176.354 176.600 0.113 0.000 1.024 163 E CA -0.444 56.002 56.400 0.078 0.000 0.903 163 E CB 1.172 30.920 29.700 0.079 0.000 0.963 163 E HN 0.837 nan 8.360 nan 0.000 0.432 164 V N 5.527 125.494 119.914 0.089 0.000 2.525 164 V HA 0.307 4.426 4.120 -0.002 0.000 0.299 164 V C -0.254 175.870 176.094 0.050 0.000 1.034 164 V CA -0.643 61.704 62.300 0.078 0.000 0.863 164 V CB 1.238 33.076 31.823 0.025 0.000 0.999 164 V HN 0.661 nan 8.190 nan 0.000 0.423 165 I N 4.319 124.914 120.570 0.042 0.000 2.312 165 I HA 0.666 4.835 4.170 -0.002 0.000 0.290 165 I C 0.548 176.634 176.117 -0.052 0.000 1.008 165 I CA -0.364 60.924 61.300 -0.020 0.000 1.226 165 I CB 1.633 39.578 38.000 -0.091 0.000 1.371 165 I HN 0.669 nan 8.210 nan 0.000 0.468 166 A N 8.195 131.024 122.820 0.015 0.000 2.290 166 A HA 0.809 5.128 4.320 -0.002 0.000 0.310 166 A C -0.466 177.197 177.584 0.132 0.000 1.202 166 A CA -0.374 51.700 52.037 0.062 0.000 0.837 166 A CB 0.431 19.494 19.000 0.104 0.000 1.139 166 A HN 0.706 nan 8.150 nan 0.000 0.509 167 I N 2.079 122.685 120.570 0.061 0.000 2.447 167 I HA 0.689 4.858 4.170 -0.002 0.000 0.287 167 I C 0.486 176.755 176.117 0.253 0.000 1.023 167 I CA -0.163 61.181 61.300 0.073 0.000 1.083 167 I CB 2.245 40.166 38.000 -0.133 0.000 1.245 167 I HN 0.867 nan 8.210 nan 0.000 0.434 168 G N 4.108 113.129 108.800 0.367 0.000 2.356 168 G HA2 0.151 4.110 3.960 -0.002 0.000 0.294 168 G HA3 0.151 4.110 3.960 -0.002 0.000 0.294 168 G C -0.709 174.453 174.900 0.438 0.000 1.423 168 G CA -0.418 44.917 45.100 0.393 0.000 0.806 168 G HN 0.607 nan 8.290 nan 0.000 0.527 169 D N -0.730 119.878 120.400 0.346 0.000 2.360 169 D HA 0.222 4.861 4.640 -0.002 0.000 0.210 169 D C 0.998 177.458 176.300 0.268 0.000 1.047 169 D CA 0.588 54.760 54.000 0.286 0.000 0.854 169 D CB 1.030 41.964 40.800 0.224 0.000 0.936 169 D HN 0.689 nan 8.370 nan 0.000 0.514 170 G N -0.352 108.606 108.800 0.263 0.000 2.568 170 G HA2 0.265 4.223 3.960 -0.002 0.000 0.313 170 G HA3 0.265 4.223 3.960 -0.002 0.000 0.313 170 G C -0.338 174.668 174.900 0.176 0.000 1.227 170 G CA -0.804 44.420 45.100 0.207 0.000 0.979 170 G HN -0.003 nan 8.290 nan 0.000 0.486 171 Y N 0.300 120.635 120.300 0.058 0.000 2.274 171 Y HA -0.174 4.375 4.550 -0.002 0.000 0.290 171 Y C 3.009 178.925 175.900 0.026 0.000 1.145 171 Y CA 2.628 60.755 58.100 0.045 0.000 1.203 171 Y CB -0.053 38.435 38.460 0.047 0.000 0.984 171 Y HN 0.526 nan 8.280 nan 0.000 0.533 172 T N -3.012 111.579 114.554 0.061 0.000 2.915 172 T HA -0.144 4.205 4.350 -0.002 0.000 0.269 172 T C 1.488 176.088 174.700 -0.168 0.000 1.071 172 T CA 1.356 63.421 62.100 -0.058 0.000 1.132 172 T CB -0.305 68.546 68.868 -0.028 0.000 0.878 172 T HN 0.358 nan 8.240 nan 0.000 0.479 173 D N 0.414 120.720 120.400 -0.156 0.000 2.103 173 D HA -0.059 4.580 4.640 -0.002 0.000 0.199 173 D C 1.771 177.675 176.300 -0.659 0.000 0.978 173 D CA 1.092 54.960 54.000 -0.221 0.000 0.829 173 D CB -0.450 40.381 40.800 0.052 0.000 0.981 173 D HN 0.471 nan 8.370 nan 0.000 0.464 174 Y N 2.186 121.787 120.300 -1.165 0.000 2.151 174 Y HA -0.265 4.284 4.550 -0.002 0.000 0.284 174 Y C 2.356 177.864 175.900 -0.652 0.000 1.166 174 Y CA 1.789 59.120 58.100 -1.282 0.000 1.163 174 Y CB -0.345 37.567 38.460 -0.914 0.000 0.974 174 Y HN -0.040 nan 8.280 nan 0.000 0.511 175 Q N 0.036 119.369 119.800 -0.779 0.000 2.135 175 Q HA -0.220 4.119 4.340 -0.002 0.000 0.204 175 Q C 2.316 177.981 176.000 -0.558 0.000 0.981 175 Q CA 1.987 57.382 55.803 -0.680 0.000 0.856 175 Q CB -0.332 28.145 28.738 -0.436 0.000 0.902 175 Q HN 0.563 nan 8.270 nan 0.000 0.425 176 L N -0.642 120.312 121.223 -0.449 0.000 2.043 176 L HA -0.251 4.088 4.340 -0.002 0.000 0.212 176 L C 2.370 178.994 176.870 -0.411 0.000 1.075 176 L CA 1.510 56.117 54.840 -0.388 0.000 0.752 176 L CB -0.569 41.283 42.059 -0.345 0.000 0.891 176 L HN 0.300 nan 8.230 nan 0.000 0.432 177 Y N 0.679 120.677 120.300 -0.504 0.000 2.163 177 Y HA -0.254 4.295 4.550 -0.002 0.000 0.288 177 Y C 2.657 178.266 175.900 -0.484 0.000 1.136 177 Y CA 1.823 59.676 58.100 -0.411 0.000 1.147 177 Y CB -0.181 38.125 38.460 -0.256 0.000 0.987 177 Y HN 0.165 nan 8.280 nan 0.000 0.509 178 E N 0.063 119.786 120.200 -0.795 0.000 2.097 178 E HA -0.238 4.111 4.350 -0.002 0.000 0.196 178 E C 1.606 177.847 176.600 -0.598 0.000 1.000 178 E CA 1.504 57.471 56.400 -0.722 0.000 0.804 178 E CB 0.043 29.307 29.700 -0.727 0.000 0.740 178 E HN 0.275 nan 8.360 nan 0.000 0.454 179 K N -1.063 118.966 120.400 -0.618 0.000 2.418 179 K HA 0.041 4.360 4.320 -0.002 0.000 0.195 179 K C 1.269 177.437 176.600 -0.720 0.000 1.035 179 K CA 0.857 56.755 56.287 -0.649 0.000 1.003 179 K CB 0.517 32.565 32.500 -0.753 0.000 0.793 179 K HN 0.347 nan 8.250 nan 0.000 0.494 180 G N 0.706 109.109 108.800 -0.660 0.000 2.157 180 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.239 180 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.239 180 G C 0.601 175.266 174.900 -0.392 0.000 0.982 180 G CA 0.189 44.987 45.100 -0.504 0.000 0.650 180 G HN 0.184 nan 8.290 nan 0.000 0.527 181 Y N 0.363 120.366 120.300 -0.495 0.000 2.286 181 Y HA 0.495 5.045 4.550 -0.001 0.000 0.293 181 Y C 2.151 177.667 175.900 -0.640 0.000 1.124 181 Y CA 0.551 58.198 58.100 -0.756 0.000 1.178 181 Y CB -0.337 37.265 38.460 -1.430 0.000 1.010 181 Y HN 0.618 nan 8.280 nan 0.000 0.536 182 A N -0.156 122.475 122.820 -0.314 0.000 2.305 182 A HA 0.450 4.769 4.320 -0.002 0.000 0.322 182 A C 1.197 178.787 177.584 0.011 0.000 1.187 182 A CA 0.115 52.074 52.037 -0.130 0.000 0.825 182 A CB 0.310 19.271 19.000 -0.065 0.000 1.164 182 A HN 0.339 nan 8.150 nan 0.000 0.498 183 T N -0.890 113.703 114.554 0.066 0.000 3.067 183 T HA 0.159 4.508 4.350 -0.002 0.000 0.261 183 T C 0.534 175.397 174.700 0.270 0.000 1.110 183 T CA 1.049 63.229 62.100 0.133 0.000 1.113 183 T CB -0.218 68.696 68.868 0.076 0.000 0.917 183 T HN 0.664 nan 8.240 nan 0.000 0.499 184 K N -0.272 120.255 120.400 0.211 0.000 2.542 184 K HA 0.506 4.825 4.320 -0.002 0.000 0.259 184 K C -2.312 174.344 176.600 0.094 0.000 0.932 184 K CA -1.082 55.256 56.287 0.086 0.000 0.820 184 K CB 1.876 34.352 32.500 -0.039 0.000 1.345 184 K HN 0.058 nan 8.250 nan 0.000 0.432 185 F N 5.616 125.458 119.950 -0.180 0.000 2.467 185 F HA 0.554 5.080 4.527 -0.002 0.000 0.336 185 F C -1.350 174.455 175.800 0.008 0.000 1.123 185 F CA -1.022 56.928 58.000 -0.083 0.000 0.964 185 F CB 0.893 39.847 39.000 -0.077 0.000 1.136 185 F HN 0.353 nan 8.300 nan 0.000 0.447 186 I N 6.267 126.498 120.570 -0.566 0.000 2.355 186 I HA 0.465 4.634 4.170 -0.002 0.000 0.288 186 I C -0.080 175.535 176.117 -0.837 0.000 0.999 186 I CA -0.973 59.993 61.300 -0.556 0.000 1.163 186 I CB 1.518 39.382 38.000 -0.226 0.000 1.316 186 I HN 0.805 nan 8.210 nan 0.000 0.454 187 A N 6.706 129.007 122.820 -0.865 0.000 2.404 187 A HA 0.324 4.643 4.320 -0.002 0.000 0.273 187 A C -0.923 176.602 177.584 -0.099 0.000 1.144 187 A CA 0.202 51.966 52.037 -0.455 0.000 0.806 187 A CB 0.072 18.941 19.000 -0.220 0.000 1.080 187 A HN 0.654 nan 8.150 nan 0.000 0.509 191 H N -0.119 118.917 119.070 -0.056 0.000 2.654 191 H HA 0.442 4.997 4.556 -0.002 0.000 0.264 191 H C 0.524 175.846 175.328 -0.011 0.000 0.954 191 H CA 0.926 56.969 56.048 -0.009 0.000 1.199 191 H CB 1.448 31.225 29.762 0.025 0.000 1.446 191 H HN 0.167 nan 8.280 nan 0.000 0.516 192 I N 0.670 121.274 120.570 0.055 0.000 2.908 192 I HA 0.158 4.327 4.170 -0.002 0.000 0.300 192 I C -1.337 174.781 176.117 0.001 0.000 1.385 192 I CA -0.653 60.671 61.300 0.040 0.000 1.004 192 I CB 2.743 40.784 38.000 0.069 0.000 1.309 192 I HN -0.241 nan 8.210 nan 0.000 0.449 193 E N 6.477 126.677 120.200 -0.000 0.000 2.101 193 E HA 0.352 4.701 4.350 -0.002 0.000 0.260 193 E C -1.161 175.443 176.600 0.006 0.000 0.897 193 E CA -0.515 55.879 56.400 -0.011 0.000 0.744 193 E CB 1.370 31.058 29.700 -0.020 0.000 1.140 193 E HN 0.414 nan 8.360 nan 0.000 0.419 194 R N 2.581 123.092 120.500 0.020 0.000 2.280 194 R HA 0.146 4.485 4.340 -0.002 0.000 0.326 194 R C 0.728 177.040 176.300 0.020 0.000 1.080 194 R CA -0.492 55.625 56.100 0.028 0.000 1.002 194 R CB 0.854 31.189 30.300 0.058 0.000 1.136 194 R HN 0.251 nan 8.270 nan 0.000 0.509 195 E N 2.091 122.293 120.200 0.003 0.000 2.085 195 E HA -0.231 4.117 4.350 -0.002 0.000 0.194 195 E C 1.509 178.104 176.600 -0.008 0.000 0.994 195 E CA 1.417 57.813 56.400 -0.006 0.000 0.801 195 E CB 0.151 29.844 29.700 -0.012 0.000 0.743 195 E HN 0.409 nan 8.360 nan 0.000 0.453 196 K N 0.431 120.826 120.400 -0.010 0.000 2.063 196 K HA -0.116 4.203 4.320 -0.002 0.000 0.208 196 K C 2.020 178.615 176.600 -0.009 0.000 1.048 196 K CA 1.245 57.519 56.287 -0.021 0.000 0.928 196 K CB 0.099 32.576 32.500 -0.039 0.000 0.713 196 K HN -0.044 nan 8.250 nan 0.000 0.442 197 V N 1.015 120.952 119.914 0.037 0.000 2.407 197 V HA -0.180 3.939 4.120 -0.002 0.000 0.245 197 V C 2.145 178.284 176.094 0.076 0.000 1.041 197 V CA 1.380 63.727 62.300 0.079 0.000 1.040 197 V CB -0.293 31.637 31.823 0.178 0.000 0.671 197 V HN 0.294 nan 8.190 nan 0.000 0.455 198 I N 0.885 121.483 120.570 0.046 0.000 2.194 198 I HA -0.270 3.899 4.170 -0.002 0.000 0.246 198 I C 2.327 178.433 176.117 -0.018 0.000 1.093 198 I CA 1.576 62.882 61.300 0.009 0.000 1.355 198 I CB -0.497 37.496 38.000 -0.013 0.000 1.046 198 I HN 0.349 nan 8.210 nan 0.000 0.413 199 N N 0.614 119.297 118.700 -0.029 0.000 2.289 199 N HA -0.093 4.646 4.740 -0.002 0.000 0.184 199 N C 1.780 177.252 175.510 -0.064 0.000 1.016 199 N CA 1.128 54.151 53.050 -0.044 0.000 0.872 199 N CB -0.207 38.256 38.487 -0.041 0.000 0.973 199 N HN 0.372 nan 8.380 nan 0.000 0.433 200 L N 0.135 121.296 121.223 -0.103 0.000 2.341 200 L HA 0.064 4.403 4.340 -0.002 0.000 0.214 200 L C 0.819 177.667 176.870 -0.036 0.000 1.115 200 L CA 0.074 54.800 54.840 -0.190 0.000 0.820 200 L CB -0.144 41.528 42.059 -0.645 0.000 0.944 200 L HN 0.060 nan 8.230 nan 0.000 0.452 201 S N -0.850 114.864 115.700 0.024 0.000 2.554 201 S HA 0.165 4.634 4.470 -0.002 0.000 0.278 201 S C 0.624 175.150 174.600 -0.122 0.000 1.242 201 S CA -0.728 57.501 58.200 0.047 0.000 1.051 201 S CB 2.061 65.272 63.200 0.020 0.000 0.986 201 S HN 0.149 nan 8.310 nan 0.000 0.502 202 K N 1.238 121.476 120.400 -0.269 0.000 2.323 202 K HA 0.149 4.468 4.320 -0.002 0.000 0.197 202 K C -0.928 175.226 176.600 -0.743 0.000 1.043 202 K CA 0.324 56.281 56.287 -0.549 0.000 0.997 202 K CB 0.104 32.124 32.500 -0.799 0.000 0.807 202 K HN 0.733 nan 8.250 nan 0.000 0.497 203 Y N -0.034 120.173 120.300 -0.156 0.000 2.361 203 Y HA 0.429 4.978 4.550 -0.001 0.000 0.337 203 Y C -0.885 174.888 175.900 -0.211 0.000 0.965 203 Y CA -1.173 56.825 58.100 -0.169 0.000 1.091 203 Y CB 2.177 40.523 38.460 -0.190 0.000 1.182 203 Y HN -0.364 nan 8.280 nan 0.000 0.450 204 V N 2.590 122.492 119.914 -0.020 0.000 2.623 204 V HA 0.877 4.996 4.120 -0.002 0.000 0.304 204 V C -0.589 175.465 176.094 -0.067 0.000 1.054 204 V CA -0.980 61.270 62.300 -0.082 0.000 0.882 204 V CB 1.662 33.430 31.823 -0.090 0.000 1.002 204 V HN 0.871 nan 8.190 nan 0.000 0.424 205 A N 4.199 126.963 122.820 -0.094 0.000 2.365 205 A HA 0.823 5.142 4.320 -0.002 0.000 0.318 205 A C 0.221 177.609 177.584 -0.327 0.000 1.091 205 A CA -0.659 51.317 52.037 -0.102 0.000 0.763 205 A CB 1.370 20.400 19.000 0.050 0.000 1.248 205 A HN 0.844 nan 8.150 nan 0.000 0.442 206 R N 0.675 121.000 120.500 -0.292 0.000 2.543 206 R HA 0.177 4.516 4.340 -0.002 0.000 0.323 206 R C -0.655 175.440 176.300 -0.341 0.000 1.002 206 R CA 0.175 56.029 56.100 -0.410 0.000 1.106 206 R CB 0.194 30.343 30.300 -0.252 0.000 1.280 206 R HN 0.906 nan 8.270 nan 0.000 0.549 207 N N -2.901 115.692 118.700 -0.178 0.000 3.227 207 N HA -0.055 4.684 4.740 -0.002 0.000 0.241 207 N C 0.470 176.096 175.510 0.194 0.000 1.480 207 N CA -0.621 52.442 53.050 0.022 0.000 0.886 207 N CB 0.596 39.081 38.487 -0.002 0.000 1.406 207 N HN -0.200 nan 8.380 nan 0.000 0.514 208 V N -3.474 116.555 119.914 0.192 0.000 2.667 208 V HA 0.112 4.231 4.120 -0.002 0.000 0.252 208 V C 2.000 178.154 176.094 0.100 0.000 1.065 208 V CA 1.775 64.171 62.300 0.159 0.000 1.083 208 V CB -1.502 30.382 31.823 0.101 0.000 0.692 208 V HN 0.820 nan 8.190 nan 0.000 0.468 209 A N 0.753 123.616 122.820 0.072 0.000 1.873 209 A HA -0.173 4.146 4.320 -0.002 0.000 0.215 209 A C 2.181 179.790 177.584 0.041 0.000 1.186 209 A CA 1.834 53.899 52.037 0.047 0.000 0.616 209 A CB -0.627 18.393 19.000 0.033 0.000 0.823 209 A HN 0.626 nan 8.150 nan 0.000 0.442 210 E N -0.728 119.496 120.200 0.040 0.000 2.085 210 E HA -0.207 4.142 4.350 -0.002 0.000 0.194 210 E C 1.940 178.565 176.600 0.041 0.000 0.994 210 E CA 1.230 57.646 56.400 0.027 0.000 0.801 210 E CB -0.281 29.420 29.700 0.001 0.000 0.743 210 E HN 0.475 nan 8.360 nan 0.000 0.453 211 L N 1.105 122.383 121.223 0.092 0.000 2.017 211 L HA -0.135 4.204 4.340 -0.002 0.000 0.208 211 L C 2.265 179.148 176.870 0.020 0.000 1.073 211 L CA 2.095 56.988 54.840 0.089 0.000 0.745 211 L CB -0.772 41.398 42.059 0.185 0.000 0.894 211 L HN 0.035 nan 8.230 nan 0.000 0.432 212 A N -0.939 121.899 122.820 0.030 0.000 1.940 212 A HA -0.255 4.064 4.320 -0.002 0.000 0.219 212 A C 2.497 180.081 177.584 -0.001 0.000 1.176 212 A CA 2.221 54.263 52.037 0.008 0.000 0.631 212 A CB -1.213 17.802 19.000 0.026 0.000 0.814 212 A HN 0.680 nan 8.150 nan 0.000 0.446 213 S N -0.366 115.337 115.700 0.006 0.000 2.419 213 S HA -0.034 4.435 4.470 -0.002 0.000 0.233 213 S C 1.677 176.267 174.600 -0.017 0.000 1.016 213 S CA 1.396 59.597 58.200 0.002 0.000 0.974 213 S CB -0.536 62.669 63.200 0.008 0.000 0.786 213 S HN 0.460 nan 8.310 nan 0.000 0.492 214 L N 0.118 121.317 121.223 -0.040 0.000 2.446 214 L HA 0.409 4.748 4.340 -0.002 0.000 0.219 214 L C 0.819 177.612 176.870 -0.130 0.000 1.116 214 L CA 0.227 55.009 54.840 -0.096 0.000 0.844 214 L CB -0.165 41.818 42.059 -0.126 0.000 0.970 214 L HN 0.319 nan 8.230 nan 0.000 0.457 215 I N 0.000 120.516 120.570 -0.091 0.000 2.984 215 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 215 I CA 0.000 61.248 61.300 -0.087 0.000 1.566 215 I CB 0.000 37.884 38.000 -0.194 0.000 1.214 215 I HN 0.000 nan 8.210 nan 0.000 0.494