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 2vs6_1_B DATA FIRST_RESID 0 DATA SEQUENCE MDVSFRLSGA TSSSYGVFIS NLRKALPNER KLYDIPLLRS SLPGSQRYAL DATA SEQUENCE IHLTNYADET ISVAIDVTNV YIMGYRAGDT SYFFNEASAT EAAKYVFKDA DATA SEQUENCE MRKVTLPYSG NYERLQTAAG KIRENIPLGL PALDSAITTL FYYNANSAAS DATA SEQUENCE ALMVLIQSTS EAARYKFIEQ QIGAAVDATF LPSLAIISLE NSWSALSKQI DATA SEQUENCE QIASTNNGQF ESPVVLINAQ NQRVTITNVD AGVVTSNIAL LLNRNNMA 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.341 176.300 0.068 0.000 1.140 0 M CA 0.000 55.331 55.300 0.051 0.000 0.988 0 M CB 0.000 32.621 32.600 0.034 0.000 1.302 1 D N 2.764 123.225 120.400 0.101 0.000 2.264 1 D HA 0.685 5.821 4.640 0.827 0.000 0.249 1 D C -0.751 175.647 176.300 0.165 0.000 1.070 1 D CA -0.027 54.058 54.000 0.141 0.000 0.912 1 D CB 2.239 43.182 40.800 0.239 0.000 1.193 1 D HN 0.339 nan 8.370 nan 0.000 0.427 2 V N 0.745 120.773 119.914 0.190 0.000 3.001 2 V HA 0.635 5.251 4.120 0.827 0.000 0.314 2 V C -0.200 176.098 176.094 0.340 0.000 1.099 2 V CA -0.498 61.951 62.300 0.248 0.000 0.989 2 V CB 2.353 34.310 31.823 0.223 0.000 1.040 2 V HN 0.540 nan 8.190 nan 0.000 0.434 3 S N 1.755 117.666 115.700 0.352 0.000 2.588 3 S HA 0.834 5.800 4.470 0.827 0.000 0.275 3 S C -1.679 173.014 174.600 0.155 0.000 1.130 3 S CA -0.408 57.947 58.200 0.257 0.000 0.855 3 S CB 2.055 65.368 63.200 0.187 0.000 1.116 3 S HN 0.602 nan 8.310 nan 0.000 0.472 4 F N 1.704 121.473 119.950 -0.301 0.000 2.588 4 F HA 0.596 5.617 4.527 0.823 0.000 0.314 4 F C -1.238 174.383 175.800 -0.297 0.000 1.134 4 F CA -0.637 57.062 58.000 -0.501 0.000 0.961 4 F CB 1.256 39.468 39.000 -1.314 0.000 1.239 4 F HN 0.512 nan 8.300 nan 0.000 0.448 5 R N 6.261 126.217 120.500 -0.906 0.000 2.534 5 R HA 0.436 5.272 4.340 0.827 0.000 0.301 5 R C 0.324 175.994 176.300 -1.051 0.000 0.961 5 R CA -0.890 54.753 56.100 -0.761 0.000 0.871 5 R CB 1.917 31.986 30.300 -0.386 0.000 1.170 5 R HN 0.613 nan 8.270 nan 0.000 0.446 6 L N 0.954 121.637 121.223 -0.901 0.000 2.056 6 L HA -0.004 4.832 4.340 0.827 0.000 0.207 6 L C 0.366 176.885 176.870 -0.585 0.000 1.078 6 L CA 1.518 55.806 54.840 -0.920 0.000 0.749 6 L CB -0.607 40.674 42.059 -1.297 0.000 0.901 6 L HN 0.600 nan 8.230 nan 0.000 0.433 7 S N 0.548 116.025 115.700 -0.371 0.000 2.629 7 S HA 0.235 5.201 4.470 0.827 0.000 0.302 7 S C 1.358 175.953 174.600 -0.009 0.000 1.244 7 S CA 0.519 58.715 58.200 -0.006 0.000 1.098 7 S CB 0.068 63.252 63.200 -0.027 0.000 0.858 7 S HN 0.616 nan 8.310 nan 0.000 0.502 8 G N 1.919 110.778 108.800 0.097 0.000 2.175 8 G HA2 -0.197 4.259 3.960 0.827 0.000 0.265 8 G HA3 -0.197 4.259 3.960 0.827 0.000 0.265 8 G C 0.286 175.214 174.900 0.048 0.000 0.979 8 G CA 0.014 45.148 45.100 0.056 0.000 0.663 8 G HN 1.303 nan 8.290 nan 0.000 0.533 9 A N -0.175 122.661 122.820 0.027 0.000 2.466 9 A HA 0.719 5.535 4.320 0.827 0.000 0.238 9 A C 0.914 178.586 177.584 0.147 0.000 1.074 9 A CA 1.554 53.629 52.037 0.062 0.000 0.774 9 A CB 0.363 19.347 19.000 -0.028 0.000 1.015 9 A HN 1.988 nan 8.150 nan 0.000 0.498 10 T N -2.099 112.574 114.554 0.199 0.000 2.812 10 T HA 0.484 5.330 4.350 0.827 0.000 0.294 10 T C 0.922 175.746 174.700 0.205 0.000 1.159 10 T CA 0.113 62.311 62.100 0.163 0.000 1.008 10 T CB 0.989 69.929 68.868 0.120 0.000 1.289 10 T HN 0.411 nan 8.240 nan 0.000 0.514 11 S N 0.529 116.316 115.700 0.146 0.000 2.399 11 S HA -0.083 4.883 4.470 0.827 0.000 0.231 11 S C 2.156 176.865 174.600 0.181 0.000 1.022 11 S CA 1.580 59.872 58.200 0.154 0.000 0.983 11 S CB -0.633 62.619 63.200 0.086 0.000 0.803 11 S HN 0.706 nan 8.310 nan 0.000 0.480 12 S N 1.749 117.535 115.700 0.144 0.000 2.357 12 S HA -0.084 4.882 4.470 0.827 0.000 0.221 12 S C 2.369 177.063 174.600 0.156 0.000 1.031 12 S CA 1.216 59.489 58.200 0.122 0.000 0.982 12 S CB -0.413 62.842 63.200 0.092 0.000 0.853 12 S HN 0.773 nan 8.310 nan 0.000 0.458 13 S N 0.835 116.662 115.700 0.211 0.000 2.402 13 S HA -0.141 4.825 4.470 0.827 0.000 0.229 13 S C 1.768 176.587 174.600 0.364 0.000 1.021 13 S CA 0.958 59.324 58.200 0.276 0.000 0.974 13 S CB -0.754 62.625 63.200 0.297 0.000 0.800 13 S HN 0.567 nan 8.310 nan 0.000 0.484 14 Y N 2.863 123.285 120.300 0.203 0.000 2.242 14 Y HA 0.167 5.212 4.550 0.824 0.000 0.291 14 Y C 2.444 178.342 175.900 -0.004 0.000 1.137 14 Y CA 0.819 58.877 58.100 -0.069 0.000 1.181 14 Y CB -1.018 37.374 38.460 -0.113 0.000 0.989 14 Y HN 0.280 nan 8.280 nan 0.000 0.527 15 G N -0.064 108.747 108.800 0.017 0.000 2.421 15 G HA2 -0.272 4.184 3.960 0.827 0.000 0.216 15 G HA3 -0.272 4.184 3.960 0.827 0.000 0.216 15 G C 1.726 176.564 174.900 -0.104 0.000 1.171 15 G CA 1.861 46.913 45.100 -0.081 0.000 0.775 15 G HN 0.526 nan 8.290 nan 0.000 0.543 16 V N -1.291 118.623 119.914 -0.001 0.000 2.515 16 V HA -0.019 4.597 4.120 0.827 0.000 0.250 16 V C 2.356 178.452 176.094 0.004 0.000 1.058 16 V CA 1.813 64.120 62.300 0.012 0.000 1.064 16 V CB -0.739 31.126 31.823 0.071 0.000 0.675 16 V HN 0.229 nan 8.190 nan 0.000 0.461 17 F N 1.611 121.479 119.950 -0.137 0.000 2.075 17 F HA -0.078 4.943 4.527 0.824 0.000 0.297 17 F C 2.099 177.745 175.800 -0.257 0.000 1.113 17 F CA 1.885 59.784 58.000 -0.169 0.000 1.218 17 F CB -0.472 38.348 39.000 -0.301 0.000 0.984 17 F HN 0.113 nan 8.300 nan 0.000 0.472 18 I N 0.187 120.269 120.570 -0.813 0.000 2.286 18 I HA -0.244 4.422 4.170 0.827 0.000 0.248 18 I C 2.517 178.350 176.117 -0.472 0.000 1.115 18 I CA 1.339 62.141 61.300 -0.830 0.000 1.392 18 I CB -1.825 35.780 38.000 -0.658 0.000 1.065 18 I HN 0.188 nan 8.210 nan 0.000 0.418 19 S N 0.974 116.496 115.700 -0.296 0.000 2.356 19 S HA -0.173 4.793 4.470 0.827 0.000 0.223 19 S C 1.743 176.249 174.600 -0.156 0.000 1.032 19 S CA 1.558 59.654 58.200 -0.173 0.000 1.005 19 S CB -0.487 62.655 63.200 -0.097 0.000 0.867 19 S HN 0.548 nan 8.310 nan 0.000 0.449 20 N N 1.018 119.629 118.700 -0.148 0.000 2.120 20 N HA -0.092 5.144 4.740 0.827 0.000 0.188 20 N C 1.718 177.149 175.510 -0.132 0.000 1.024 20 N CA 0.938 53.937 53.050 -0.086 0.000 0.852 20 N CB -0.232 38.257 38.487 0.003 0.000 1.003 20 N HN 0.159 nan 8.380 nan 0.000 0.424 21 L N 1.944 122.995 121.223 -0.286 0.000 2.012 21 L HA -0.121 4.715 4.340 0.827 0.000 0.210 21 L C 2.007 178.767 176.870 -0.184 0.000 1.073 21 L CA 1.586 56.257 54.840 -0.280 0.000 0.748 21 L CB -0.453 41.286 42.059 -0.534 0.000 0.891 21 L HN 0.028 nan 8.230 nan 0.000 0.431 22 R N -0.436 119.947 120.500 -0.196 0.000 2.096 22 R HA -0.141 4.695 4.340 0.827 0.000 0.235 22 R C 2.214 178.467 176.300 -0.078 0.000 1.127 22 R CA 1.615 57.639 56.100 -0.127 0.000 0.968 22 R CB -0.284 29.942 30.300 -0.123 0.000 0.861 22 R HN 0.390 nan 8.270 nan 0.000 0.440 23 K N 0.019 120.375 120.400 -0.073 0.000 2.283 23 K HA -0.029 4.787 4.320 0.827 0.000 0.202 23 K C 1.805 178.387 176.600 -0.030 0.000 1.048 23 K CA 1.042 57.304 56.287 -0.042 0.000 0.948 23 K CB 0.097 32.578 32.500 -0.032 0.000 0.742 23 K HN 0.151 nan 8.250 nan 0.000 0.458 24 A N 0.940 123.739 122.820 -0.035 0.000 2.169 24 A HA 0.071 4.887 4.320 0.827 0.000 0.212 24 A C 0.765 178.337 177.584 -0.019 0.000 1.153 24 A CA 0.214 52.240 52.037 -0.017 0.000 0.756 24 A CB -0.109 18.886 19.000 -0.008 0.000 0.813 24 A HN 0.103 nan 8.150 nan 0.000 0.471 25 L N 1.339 122.546 121.223 -0.027 0.000 2.260 25 L HA 0.298 5.134 4.340 0.827 0.000 0.289 25 L C -2.550 174.310 176.870 -0.017 0.000 1.057 25 L CA -2.054 52.776 54.840 -0.018 0.000 0.811 25 L CB 0.802 42.853 42.059 -0.013 0.000 1.184 25 L HN -0.023 nan 8.230 nan 0.000 0.429 26 P HA 0.025 nan 4.420 nan 0.000 0.264 26 P C -0.972 176.317 177.300 -0.019 0.000 1.193 26 P CA 0.222 63.307 63.100 -0.024 0.000 0.763 26 P CB 0.359 32.038 31.700 -0.036 0.000 0.810 27 N N 1.515 120.204 118.700 -0.018 0.000 2.443 27 N HA 0.098 5.334 4.740 0.827 0.000 0.295 27 N C 0.782 176.279 175.510 -0.022 0.000 1.076 27 N CA -0.592 52.448 53.050 -0.016 0.000 0.919 27 N CB 1.497 39.976 38.487 -0.013 0.000 1.176 27 N HN 0.507 nan 8.380 nan 0.000 0.487 28 E N 1.916 122.101 120.200 -0.025 0.000 2.170 28 E HA -0.046 4.800 4.350 0.827 0.000 0.191 28 E C 0.053 176.634 176.600 -0.032 0.000 0.981 28 E CA 0.932 57.313 56.400 -0.031 0.000 0.830 28 E CB 0.385 30.063 29.700 -0.036 0.000 0.775 28 E HN 0.645 nan 8.360 nan 0.000 0.470 29 R N -2.011 118.470 120.500 -0.030 0.000 3.135 29 R HA 0.299 5.135 4.340 0.827 0.000 0.276 29 R C -1.554 174.727 176.300 -0.032 0.000 0.925 29 R CA -0.920 55.159 56.100 -0.034 0.000 0.809 29 R CB 0.307 30.580 30.300 -0.045 0.000 1.511 29 R HN -0.227 nan 8.270 nan 0.000 0.486 30 K N 0.339 120.715 120.400 -0.041 0.000 2.371 30 K HA 0.594 5.410 4.320 0.827 0.000 0.251 30 K C -1.312 175.245 176.600 -0.072 0.000 0.934 30 K CA -0.750 55.517 56.287 -0.033 0.000 0.798 30 K CB 2.197 34.685 32.500 -0.020 0.000 1.204 30 K HN 0.363 nan 8.250 nan 0.000 0.427 31 L N 4.017 125.205 121.223 -0.059 0.000 2.349 31 L HA 0.360 5.196 4.340 0.827 0.000 0.278 31 L C -0.909 175.931 176.870 -0.050 0.000 0.996 31 L CA -0.783 53.953 54.840 -0.174 0.000 0.825 31 L CB 0.956 42.951 42.059 -0.107 0.000 1.243 31 L HN 0.719 nan 8.230 nan 0.000 0.412 32 Y N 2.361 122.672 120.300 0.019 0.000 3.305 32 Y HA -0.315 4.730 4.550 0.826 0.000 0.212 32 Y C 0.893 176.808 175.900 0.026 0.000 1.248 32 Y CA 0.865 58.981 58.100 0.027 0.000 1.359 32 Y CB -2.103 36.382 38.460 0.041 0.000 1.407 32 Y HN 0.828 nan 8.280 nan 0.000 0.572 33 D N -1.807 118.645 120.400 0.086 0.000 3.079 33 D HA -0.230 4.906 4.640 0.827 0.000 0.214 33 D C -0.085 176.255 176.300 0.066 0.000 1.145 33 D CA 1.466 55.505 54.000 0.065 0.000 0.958 33 D CB -1.027 39.817 40.800 0.074 0.000 1.117 33 D HN 0.533 nan 8.370 nan 0.000 0.416 34 I N 0.876 121.495 120.570 0.082 0.000 2.339 34 I HA 0.248 4.914 4.170 0.827 0.000 0.290 34 I C -2.267 173.877 176.117 0.045 0.000 0.994 34 I CA -1.926 59.419 61.300 0.075 0.000 1.191 34 I CB 1.632 39.699 38.000 0.112 0.000 1.343 34 I HN -0.371 nan 8.210 nan 0.000 0.458 35 P HA -0.022 nan 4.420 nan 0.000 0.261 35 P C -0.763 176.552 177.300 0.026 0.000 1.183 35 P CA -0.100 63.012 63.100 0.020 0.000 0.761 35 P CB 0.425 32.135 31.700 0.017 0.000 0.785 36 L N 5.610 126.836 121.223 0.005 0.000 2.272 36 L HA 0.314 5.150 4.340 0.827 0.000 0.289 36 L C -0.708 176.160 176.870 -0.004 0.000 1.032 36 L CA -0.287 54.549 54.840 -0.007 0.000 0.810 36 L CB 0.146 42.187 42.059 -0.030 0.000 1.205 36 L HN 0.205 nan 8.230 nan 0.000 0.422 37 L N 4.741 125.970 121.223 0.011 0.000 2.464 37 L HA 0.359 5.194 4.340 0.827 0.000 0.264 37 L C 0.685 177.544 176.870 -0.017 0.000 1.199 37 L CA -0.771 54.079 54.840 0.016 0.000 0.818 37 L CB 0.129 42.230 42.059 0.070 0.000 1.102 37 L HN 0.575 nan 8.230 nan 0.000 0.473 38 R N 0.756 121.242 120.500 -0.023 0.000 2.643 38 R HA 0.013 4.849 4.340 0.827 0.000 0.270 38 R C 1.213 177.483 176.300 -0.050 0.000 1.061 38 R CA 0.256 56.331 56.100 -0.042 0.000 1.107 38 R CB 0.460 30.729 30.300 -0.051 0.000 0.999 38 R HN 0.804 nan 8.270 nan 0.000 0.460 39 S N -0.346 115.320 115.700 -0.057 0.000 2.461 39 S HA -0.034 4.932 4.470 0.827 0.000 0.228 39 S C 0.603 175.162 174.600 -0.068 0.000 1.005 39 S CA 0.432 58.594 58.200 -0.064 0.000 0.942 39 S CB 0.031 63.194 63.200 -0.062 0.000 0.776 39 S HN 0.711 nan 8.310 nan 0.000 0.514 40 S N -0.566 115.091 115.700 -0.072 0.000 2.586 40 S HA 0.685 5.651 4.470 0.827 0.000 0.277 40 S C -1.530 173.012 174.600 -0.097 0.000 1.131 40 S CA -1.133 57.016 58.200 -0.085 0.000 0.848 40 S CB 0.752 63.909 63.200 -0.072 0.000 1.091 40 S HN 0.297 nan 8.310 nan 0.000 0.453 41 L N 0.718 121.863 121.223 -0.130 0.000 2.465 41 L HA 0.622 5.458 4.340 0.827 0.000 0.257 41 L C -2.762 174.002 176.870 -0.177 0.000 0.988 41 L CA -2.182 52.571 54.840 -0.147 0.000 0.827 41 L CB 2.649 44.604 42.059 -0.175 0.000 1.397 41 L HN 0.506 nan 8.230 nan 0.000 0.410 42 P HA 0.077 nan 4.420 nan 0.000 0.269 42 P C 0.707 177.841 177.300 -0.278 0.000 1.209 42 P CA -0.076 62.935 63.100 -0.148 0.000 0.776 42 P CB 0.841 32.487 31.700 -0.089 0.000 0.876 43 G N 1.606 110.199 108.800 -0.345 0.000 2.505 43 G HA2 -0.328 4.128 3.960 0.827 0.000 0.220 43 G HA3 -0.328 4.128 3.960 0.827 0.000 0.220 43 G C 1.511 175.932 174.900 -0.798 0.000 1.145 43 G CA 1.277 45.860 45.100 -0.861 0.000 0.761 43 G HN 0.603 nan 8.290 nan 0.000 0.571 44 S N -0.775 114.735 115.700 -0.317 0.000 2.507 44 S HA -0.000 4.966 4.470 0.827 0.000 0.235 44 S C 1.891 176.421 174.600 -0.117 0.000 0.988 44 S CA 1.544 59.687 58.200 -0.095 0.000 0.944 44 S CB 0.028 63.243 63.200 0.024 0.000 0.762 44 S HN 0.395 nan 8.310 nan 0.000 0.526 45 Q N -0.254 119.424 119.800 -0.203 0.000 2.164 45 Q HA 0.410 5.246 4.340 0.827 0.000 0.226 45 Q C 1.660 177.501 176.000 -0.266 0.000 0.813 45 Q CA -0.075 55.627 55.803 -0.169 0.000 0.978 45 Q CB 0.246 28.910 28.738 -0.124 0.000 1.149 45 Q HN 0.555 nan 8.270 nan 0.000 0.489 46 R N -0.425 119.779 120.500 -0.494 0.000 2.240 46 R HA 0.073 4.909 4.340 0.827 0.000 0.203 46 R C -0.527 175.265 176.300 -0.847 0.000 1.011 46 R CA 0.658 56.310 56.100 -0.746 0.000 1.007 46 R CB 0.438 30.085 30.300 -1.089 0.000 0.911 46 R HN 0.052 nan 8.270 nan 0.000 0.468 47 Y N -0.978 119.262 120.300 -0.100 0.000 2.524 47 Y HA 0.675 5.723 4.550 0.830 0.000 0.344 47 Y C -0.102 175.776 175.900 -0.038 0.000 1.012 47 Y CA -1.194 56.873 58.100 -0.054 0.000 1.068 47 Y CB 2.004 40.430 38.460 -0.056 0.000 1.249 47 Y HN -0.076 nan 8.280 nan 0.000 0.468 48 A N 2.312 125.219 122.820 0.145 0.000 2.539 48 A HA 0.874 5.690 4.320 0.827 0.000 0.296 48 A C -1.803 175.814 177.584 0.053 0.000 1.073 48 A CA -0.828 51.254 52.037 0.076 0.000 0.700 48 A CB 1.322 20.353 19.000 0.051 0.000 1.296 48 A HN 0.716 nan 8.150 nan 0.000 0.405 49 L N 1.269 122.501 121.223 0.015 0.000 2.325 49 L HA 0.614 5.450 4.340 0.827 0.000 0.278 49 L C -0.844 175.947 176.870 -0.131 0.000 1.023 49 L CA -0.469 54.330 54.840 -0.069 0.000 0.811 49 L CB 1.660 43.642 42.059 -0.127 0.000 1.249 49 L HN 0.565 nan 8.230 nan 0.000 0.431 50 I N 1.474 121.968 120.570 -0.126 0.000 2.389 50 I HA 0.276 4.942 4.170 0.827 0.000 0.288 50 I C -0.802 175.237 176.117 -0.130 0.000 0.999 50 I CA -0.551 60.742 61.300 -0.013 0.000 1.129 50 I CB 1.456 39.555 38.000 0.165 0.000 1.288 50 I HN 0.556 nan 8.210 nan 0.000 0.444 51 H N 6.454 125.620 119.070 0.159 0.000 2.519 51 H HA 0.563 5.616 4.556 0.827 0.000 0.316 51 H C -0.804 174.540 175.328 0.025 0.000 1.065 51 H CA -0.418 55.688 56.048 0.097 0.000 1.264 51 H CB 1.093 30.902 29.762 0.079 0.000 1.413 51 H HN 0.356 nan 8.280 nan 0.000 0.465 52 L N 3.529 124.808 121.223 0.095 0.000 2.333 52 L HA 0.438 5.274 4.340 0.827 0.000 0.280 52 L C -0.327 176.495 176.870 -0.080 0.000 1.004 52 L CA -0.581 54.248 54.840 -0.018 0.000 0.820 52 L CB 1.829 43.885 42.059 -0.006 0.000 1.247 52 L HN 0.617 nan 8.230 nan 0.000 0.416 53 T N 1.664 116.109 114.554 -0.182 0.000 2.792 53 T HA 0.316 5.162 4.350 0.827 0.000 0.280 53 T C -0.103 174.404 174.700 -0.321 0.000 0.990 53 T CA -0.813 61.150 62.100 -0.229 0.000 0.960 53 T CB 1.306 70.046 68.868 -0.213 0.000 0.939 53 T HN 0.643 nan 8.240 nan 0.000 0.439 54 N N 1.443 119.964 118.700 -0.297 0.000 2.366 54 N HA 0.132 5.368 4.740 0.827 0.000 0.277 54 N C 0.574 175.898 175.510 -0.312 0.000 1.275 54 N CA -0.619 52.232 53.050 -0.330 0.000 0.964 54 N CB 0.107 38.470 38.487 -0.206 0.000 1.167 54 N HN 0.398 nan 8.380 nan 0.000 0.568 55 Y N -1.483 118.743 120.300 -0.124 0.000 2.403 55 Y HA 0.082 5.128 4.550 0.826 0.000 0.291 55 Y C 2.007 177.849 175.900 -0.097 0.000 1.143 55 Y CA 1.381 59.418 58.100 -0.105 0.000 1.257 55 Y CB -0.598 37.816 38.460 -0.076 0.000 0.984 55 Y HN 0.711 nan 8.280 nan 0.000 0.550 56 A N -0.660 122.173 122.820 0.022 0.000 2.370 56 A HA 0.151 4.967 4.320 0.827 0.000 0.238 56 A C 0.260 177.789 177.584 -0.092 0.000 1.289 56 A CA 0.439 52.464 52.037 -0.019 0.000 0.885 56 A CB -0.786 18.206 19.000 -0.013 0.000 0.961 56 A HN 0.484 nan 8.150 nan 0.000 0.499 57 D N -0.161 120.167 120.400 -0.121 0.000 2.837 57 D HA -0.147 4.989 4.640 0.827 0.000 0.230 57 D C -0.348 175.815 176.300 -0.228 0.000 1.152 57 D CA 1.359 55.269 54.000 -0.150 0.000 0.736 57 D CB -0.898 39.846 40.800 -0.094 0.000 1.084 57 D HN 0.769 nan 8.370 nan 0.000 0.429 58 E N 0.071 120.051 120.200 -0.366 0.000 2.175 58 E HA 0.480 5.326 4.350 0.827 0.000 0.278 58 E C -0.241 176.039 176.600 -0.534 0.000 0.969 58 E CA -0.416 55.563 56.400 -0.703 0.000 0.796 58 E CB 1.581 30.517 29.700 -1.274 0.000 1.104 58 E HN -0.032 nan 8.360 nan 0.000 0.395 59 T N 3.216 117.574 114.554 -0.326 0.000 2.855 59 T HA 0.580 5.426 4.350 0.827 0.000 0.281 59 T C -0.037 174.740 174.700 0.127 0.000 1.007 59 T CA -0.675 61.379 62.100 -0.077 0.000 1.009 59 T CB 0.589 69.453 68.868 -0.006 0.000 0.983 59 T HN 0.435 nan 8.240 nan 0.000 0.455 60 I N -1.130 119.517 120.570 0.128 0.000 2.689 60 I HA 0.815 5.481 4.170 0.827 0.000 0.299 60 I C -0.659 175.567 176.117 0.182 0.000 1.059 60 I CA -0.811 60.607 61.300 0.196 0.000 1.055 60 I CB 2.421 40.513 38.000 0.153 0.000 1.243 60 I HN 0.370 nan 8.210 nan 0.000 0.425 61 S N 3.930 119.744 115.700 0.189 0.000 2.449 61 S HA 0.619 5.585 4.470 0.827 0.000 0.310 61 S C -0.370 174.381 174.600 0.251 0.000 1.096 61 S CA -0.608 57.708 58.200 0.194 0.000 1.095 61 S CB 1.759 65.152 63.200 0.322 0.000 1.007 61 S HN 0.457 nan 8.310 nan 0.000 0.474 62 V N 2.640 122.670 119.914 0.193 0.000 2.435 62 V HA 0.722 5.338 4.120 0.827 0.000 0.290 62 V C 0.249 176.479 176.094 0.227 0.000 1.030 62 V CA -0.791 61.657 62.300 0.246 0.000 0.881 62 V CB 1.360 33.282 31.823 0.164 0.000 0.983 62 V HN 0.966 nan 8.190 nan 0.000 0.445 63 A N 6.685 129.663 122.820 0.264 0.000 2.290 63 A HA 0.893 5.709 4.320 0.827 0.000 0.310 63 A C -0.407 177.284 177.584 0.178 0.000 1.202 63 A CA -0.476 51.631 52.037 0.117 0.000 0.837 63 A CB 0.459 19.415 19.000 -0.073 0.000 1.139 63 A HN 0.988 nan 8.150 nan 0.000 0.509 64 I N -0.753 119.928 120.570 0.185 0.000 2.892 64 I HA 0.554 5.220 4.170 0.827 0.000 0.306 64 I C -0.987 175.312 176.117 0.302 0.000 1.078 64 I CA -0.928 60.510 61.300 0.230 0.000 1.032 64 I CB 2.252 40.347 38.000 0.159 0.000 1.229 64 I HN 0.470 nan 8.210 nan 0.000 0.435 65 D N 4.066 124.647 120.400 0.302 0.000 2.347 65 D HA 0.146 5.282 4.640 0.827 0.000 0.235 65 D C 1.074 177.433 176.300 0.099 0.000 1.149 65 D CA -0.382 53.746 54.000 0.214 0.000 0.850 65 D CB 2.042 42.971 40.800 0.214 0.000 1.061 65 D HN 0.593 nan 8.370 nan 0.000 0.487 66 V N 2.202 122.119 119.914 0.005 0.000 3.444 66 V HA -0.084 4.532 4.120 0.827 0.000 0.271 66 V C 1.687 177.786 176.094 0.009 0.000 1.188 66 V CA 1.727 64.029 62.300 0.004 0.000 1.168 66 V CB -1.227 30.577 31.823 -0.032 0.000 0.810 66 V HN 0.653 nan 8.190 nan 0.000 0.500 67 T N -1.451 113.101 114.554 -0.003 0.000 3.065 67 T HA 0.078 4.924 4.350 0.827 0.000 0.252 67 T C 1.151 175.910 174.700 0.097 0.000 1.099 67 T CA 0.874 62.980 62.100 0.010 0.000 1.063 67 T CB -0.675 68.164 68.868 -0.048 0.000 0.948 67 T HN 0.853 nan 8.240 nan 0.000 0.506 68 N N -0.182 118.621 118.700 0.172 0.000 1.986 68 N HA 0.168 5.404 4.740 0.827 0.000 0.227 68 N C 0.056 175.830 175.510 0.439 0.000 1.387 68 N CA 0.056 53.332 53.050 0.378 0.000 0.810 68 N CB 0.963 39.575 38.487 0.208 0.000 1.140 68 N HN 0.139 nan 8.380 nan 0.000 0.504 69 V N -0.200 119.857 119.914 0.238 0.000 3.191 69 V HA -0.297 4.319 4.120 0.827 0.000 0.181 69 V C -0.559 175.638 176.094 0.173 0.000 0.444 69 V CA 1.172 63.544 62.300 0.120 0.000 1.114 69 V CB -3.058 28.724 31.823 -0.067 0.000 1.275 69 V HN 0.398 nan 8.190 nan 0.000 1.153 70 Y N -0.098 120.245 120.300 0.071 0.000 2.377 70 Y HA 0.511 5.556 4.550 0.826 0.000 0.330 70 Y C 0.892 176.880 175.900 0.146 0.000 1.108 70 Y CA -0.855 57.295 58.100 0.083 0.000 1.308 70 Y CB 0.608 39.127 38.460 0.098 0.000 1.216 70 Y HN 0.244 nan 8.280 nan 0.000 0.518 71 I N 5.113 125.836 120.570 0.256 0.000 2.416 71 I HA -0.046 4.620 4.170 0.827 0.000 0.288 71 I C 0.905 177.332 176.117 0.517 0.000 1.051 71 I CA -0.061 61.444 61.300 0.341 0.000 1.375 71 I CB 0.917 39.121 38.000 0.339 0.000 1.407 71 I HN 0.695 nan 8.210 nan 0.000 0.516 72 M N 4.270 124.130 119.600 0.434 0.000 2.466 72 M HA 0.267 5.243 4.480 0.827 0.000 0.265 72 M C 0.877 177.415 176.300 0.397 0.000 1.122 72 M CA 0.405 55.992 55.300 0.479 0.000 1.157 72 M CB -0.374 32.426 32.600 0.335 0.000 1.352 72 M HN 0.794 nan 8.290 nan 0.000 0.464 73 G N -0.565 108.338 108.800 0.171 0.000 2.317 73 G HA2 0.384 4.840 3.960 0.827 0.000 0.293 73 G HA3 0.384 4.840 3.960 0.827 0.000 0.293 73 G C -2.200 172.731 174.900 0.052 0.000 1.287 73 G CA -0.581 44.434 45.100 -0.142 0.000 0.850 73 G HN 0.290 nan 8.290 nan 0.000 0.515 74 Y N -1.131 119.019 120.300 -0.249 0.000 2.655 74 Y HA 0.907 5.921 4.550 0.775 0.000 0.336 74 Y C -0.644 174.922 175.900 -0.556 0.000 1.154 74 Y CA -1.538 56.441 58.100 -0.202 0.000 1.055 74 Y CB 1.628 40.004 38.460 -0.140 0.000 1.295 74 Y HN 0.757 nan 8.280 nan 0.000 0.465 75 R N 1.745 121.836 120.500 -0.682 0.000 2.621 75 R HA 0.890 5.726 4.340 0.827 0.000 0.292 75 R C -1.928 174.235 176.300 -0.229 0.000 0.969 75 R CA -0.914 54.677 56.100 -0.848 0.000 0.887 75 R CB 1.864 31.289 30.300 -1.458 0.000 1.180 75 R HN 1.129 nan 8.270 nan 0.000 0.450 76 A N 3.226 125.933 122.820 -0.188 0.000 2.466 76 A HA 0.620 5.436 4.320 0.827 0.000 0.291 76 A C 0.407 177.862 177.584 -0.216 0.000 1.234 76 A CA 0.059 52.042 52.037 -0.090 0.000 0.752 76 A CB 0.923 19.867 19.000 -0.092 0.000 1.153 76 A HN 1.160 nan 8.150 nan 0.000 0.458 77 G N 1.968 110.695 108.800 -0.123 0.000 2.536 77 G HA2 -0.285 4.171 3.960 0.827 0.000 0.280 77 G HA3 -0.285 4.171 3.960 0.827 0.000 0.280 77 G C 0.336 175.159 174.900 -0.129 0.000 1.152 77 G CA 0.602 45.630 45.100 -0.119 0.000 0.970 77 G HN 0.640 nan 8.290 nan 0.000 0.549 78 D N 1.631 121.945 120.400 -0.143 0.000 2.328 78 D HA 0.238 5.374 4.640 0.827 0.000 0.221 78 D C 0.645 176.825 176.300 -0.200 0.000 1.072 78 D CA 1.118 55.037 54.000 -0.135 0.000 0.850 78 D CB 0.264 41.005 40.800 -0.100 0.000 0.922 78 D HN 0.345 nan 8.370 nan 0.000 0.516 79 T N 0.241 114.628 114.554 -0.279 0.000 2.829 79 T HA 0.402 5.248 4.350 0.827 0.000 0.280 79 T C 0.147 174.480 174.700 -0.613 0.000 0.999 79 T CA -0.740 61.096 62.100 -0.440 0.000 0.983 79 T CB 2.121 70.693 68.868 -0.493 0.000 0.968 79 T HN -0.066 nan 8.240 nan 0.000 0.446 80 S N 1.860 117.124 115.700 -0.727 0.000 2.532 80 S HA 0.766 5.732 4.470 0.827 0.000 0.301 80 S C -1.576 172.391 174.600 -1.055 0.000 1.083 80 S CA -0.844 56.864 58.200 -0.819 0.000 1.025 80 S CB 0.827 63.771 63.200 -0.427 0.000 1.056 80 S HN 0.584 nan 8.310 nan 0.000 0.494 81 Y N 0.829 120.510 120.300 -1.032 0.000 2.361 81 Y HA 0.669 5.717 4.550 0.831 0.000 0.337 81 Y C -0.905 174.490 175.900 -0.842 0.000 0.965 81 Y CA -1.131 56.462 58.100 -0.845 0.000 1.091 81 Y CB 1.323 39.172 38.460 -1.018 0.000 1.182 81 Y HN 0.678 nan 8.280 nan 0.000 0.450 82 F N 2.209 122.072 119.950 -0.144 0.000 2.532 82 F HA 0.544 5.568 4.527 0.828 0.000 0.321 82 F C -0.363 175.402 175.800 -0.058 0.000 1.089 82 F CA -1.243 56.707 58.000 -0.082 0.000 0.926 82 F CB 1.053 40.042 39.000 -0.020 0.000 1.168 82 F HN 0.264 nan 8.300 nan 0.000 0.459 83 F N 1.026 121.146 119.950 0.285 0.000 2.539 83 F HA 0.011 5.022 4.527 0.807 0.000 0.340 83 F C 1.171 177.068 175.800 0.161 0.000 1.185 83 F CA -0.065 58.062 58.000 0.211 0.000 1.333 83 F CB 0.293 39.434 39.000 0.234 0.000 1.152 83 F HN 0.434 nan 8.300 nan 0.000 0.602 84 N N 2.205 121.114 118.700 0.350 0.000 2.968 84 N HA 0.147 5.383 4.740 0.827 0.000 0.271 84 N C -1.313 174.307 175.510 0.183 0.000 1.174 84 N CA -0.076 53.094 53.050 0.200 0.000 1.096 84 N CB -0.315 38.254 38.487 0.136 0.000 1.403 84 N HN 0.712 nan 8.380 nan 0.000 0.522 85 E N -0.191 120.117 120.200 0.180 0.000 2.401 85 E HA 0.289 5.135 4.350 0.827 0.000 0.280 85 E C -0.076 176.591 176.600 0.113 0.000 1.039 85 E CA -0.981 55.500 56.400 0.135 0.000 0.814 85 E CB 0.396 30.181 29.700 0.141 0.000 1.275 85 E HN 0.055 nan 8.360 nan 0.000 0.448 86 A N 1.681 124.549 122.820 0.079 0.000 1.927 86 A HA -0.244 4.572 4.320 0.827 0.000 0.220 86 A C 2.066 179.696 177.584 0.076 0.000 1.185 86 A CA 2.610 54.683 52.037 0.060 0.000 0.639 86 A CB -1.044 17.983 19.000 0.045 0.000 0.820 86 A HN 0.549 nan 8.150 nan 0.000 0.451 87 S N -0.369 115.391 115.700 0.100 0.000 2.359 87 S HA -0.099 4.866 4.470 0.827 0.000 0.224 87 S C 2.330 177.024 174.600 0.156 0.000 1.035 87 S CA 1.442 59.720 58.200 0.131 0.000 1.018 87 S CB -0.573 62.710 63.200 0.139 0.000 0.876 87 S HN 0.869 nan 8.310 nan 0.000 0.448 88 A N 1.262 124.199 122.820 0.194 0.000 1.902 88 A HA -0.105 4.711 4.320 0.827 0.000 0.217 88 A C 2.344 179.919 177.584 -0.015 0.000 1.181 88 A CA 2.040 54.209 52.037 0.219 0.000 0.623 88 A CB -1.424 17.806 19.000 0.384 0.000 0.818 88 A HN 0.486 nan 8.150 nan 0.000 0.443 89 T N -0.206 114.334 114.554 -0.023 0.000 2.665 89 T HA -0.187 4.659 4.350 0.827 0.000 0.268 89 T C 1.902 176.521 174.700 -0.135 0.000 1.035 89 T CA 1.851 63.876 62.100 -0.125 0.000 1.151 89 T CB -0.275 68.564 68.868 -0.049 0.000 0.862 89 T HN 0.624 nan 8.240 nan 0.000 0.438 90 E N 1.535 121.723 120.200 -0.019 0.000 2.110 90 E HA -0.021 4.825 4.350 0.827 0.000 0.193 90 E C 2.165 178.814 176.600 0.082 0.000 0.988 90 E CA 1.368 57.808 56.400 0.067 0.000 0.804 90 E CB -0.598 29.194 29.700 0.153 0.000 0.745 90 E HN 0.460 nan 8.360 nan 0.000 0.458 91 A N 0.506 123.280 122.820 -0.076 0.000 2.014 91 A HA 0.102 4.918 4.320 0.827 0.000 0.218 91 A C 2.348 179.708 177.584 -0.373 0.000 1.163 91 A CA 1.477 53.254 52.037 -0.435 0.000 0.652 91 A CB -0.729 17.964 19.000 -0.511 0.000 0.808 91 A HN 0.353 nan 8.150 nan 0.000 0.449 92 A N -0.035 122.451 122.820 -0.557 0.000 2.125 92 A HA -0.114 4.702 4.320 0.827 0.000 0.219 92 A C 1.943 179.281 177.584 -0.411 0.000 1.156 92 A CA 1.578 53.097 52.037 -0.862 0.000 0.671 92 A CB -0.357 17.914 19.000 -1.215 0.000 0.794 92 A HN 0.560 nan 8.150 nan 0.000 0.459 93 K N -2.033 118.177 120.400 -0.318 0.000 2.366 93 K HA 0.003 4.819 4.320 0.827 0.000 0.198 93 K C 0.797 177.091 176.600 -0.511 0.000 1.044 93 K CA 1.056 57.101 56.287 -0.403 0.000 0.973 93 K CB -0.048 32.151 32.500 -0.502 0.000 0.767 93 K HN 0.704 nan 8.250 nan 0.000 0.475 94 Y N -0.511 119.707 120.300 -0.137 0.000 2.535 94 Y HA 0.073 5.118 4.550 0.824 0.000 0.264 94 Y C 0.773 176.607 175.900 -0.110 0.000 1.087 94 Y CA -0.724 57.336 58.100 -0.067 0.000 1.285 94 Y CB 0.763 39.267 38.460 0.073 0.000 1.200 94 Y HN -0.211 nan 8.280 nan 0.000 0.514 95 V N -4.316 115.552 119.914 -0.076 0.000 2.919 95 V HA 0.454 5.070 4.120 0.827 0.000 0.316 95 V C -0.083 175.952 176.094 -0.099 0.000 1.077 95 V CA -1.622 60.529 62.300 -0.249 0.000 0.977 95 V CB 1.228 32.671 31.823 -0.634 0.000 1.039 95 V HN 0.271 nan 8.190 nan 0.000 0.441 96 F N -0.050 119.973 119.950 0.121 0.000 3.090 96 F HA -0.216 4.807 4.527 0.827 0.000 0.282 96 F C 1.328 177.169 175.800 0.067 0.000 0.923 96 F CA 1.122 59.175 58.000 0.088 0.000 0.977 96 F CB -2.390 36.658 39.000 0.079 0.000 0.954 96 F HN 0.779 nan 8.300 nan 0.000 0.695 97 K N 0.579 121.072 120.400 0.156 0.000 2.209 97 K HA -0.165 4.650 4.320 0.827 0.000 0.204 97 K C 1.525 178.162 176.600 0.061 0.000 1.048 97 K CA 1.520 57.850 56.287 0.071 0.000 0.940 97 K CB -0.186 32.326 32.500 0.019 0.000 0.729 97 K HN 0.582 nan 8.250 nan 0.000 0.451 98 D N 0.071 120.521 120.400 0.083 0.000 2.342 98 D HA 0.045 5.181 4.640 0.827 0.000 0.221 98 D C 0.045 176.367 176.300 0.036 0.000 1.101 98 D CA -0.172 53.858 54.000 0.050 0.000 0.837 98 D CB 0.032 40.863 40.800 0.051 0.000 0.938 98 D HN -0.003 nan 8.370 nan 0.000 0.508 99 A N 0.503 123.351 122.820 0.046 0.000 2.407 99 A HA 0.361 5.177 4.320 0.827 0.000 0.248 99 A C 1.283 178.842 177.584 -0.042 0.000 1.082 99 A CA -0.368 51.659 52.037 -0.016 0.000 0.785 99 A CB 0.555 19.531 19.000 -0.040 0.000 1.020 99 A HN 0.155 nan 8.150 nan 0.000 0.489 100 M N 0.775 120.331 119.600 -0.073 0.000 2.435 100 M HA 0.072 5.047 4.480 0.827 0.000 0.265 100 M C 0.087 176.329 176.300 -0.097 0.000 1.104 100 M CA 0.831 56.088 55.300 -0.072 0.000 1.140 100 M CB -0.005 32.556 32.600 -0.065 0.000 1.372 100 M HN 0.531 nan 8.290 nan 0.000 0.456 101 R N 1.217 121.629 120.500 -0.147 0.000 2.561 101 R HA 0.484 5.320 4.340 0.827 0.000 0.297 101 R C -0.960 175.189 176.300 -0.251 0.000 0.969 101 R CA -0.440 55.548 56.100 -0.186 0.000 0.879 101 R CB 1.608 31.778 30.300 -0.215 0.000 1.178 101 R HN -0.020 nan 8.270 nan 0.000 0.445 102 K N 2.022 122.297 120.400 -0.208 0.000 2.358 102 K HA 0.487 5.303 4.320 0.827 0.000 0.260 102 K C -1.098 175.354 176.600 -0.247 0.000 0.956 102 K CA -0.606 55.565 56.287 -0.194 0.000 0.834 102 K CB 1.572 34.041 32.500 -0.052 0.000 1.102 102 K HN 0.311 nan 8.250 nan 0.000 0.431 103 V N 2.961 122.634 119.914 -0.402 0.000 2.555 103 V HA 0.350 4.966 4.120 0.827 0.000 0.302 103 V C -0.442 175.552 176.094 -0.167 0.000 1.038 103 V CA -0.766 61.325 62.300 -0.349 0.000 0.887 103 V CB 2.065 33.517 31.823 -0.619 0.000 0.991 103 V HN 0.824 nan 8.190 nan 0.000 0.434 104 T N 5.969 120.484 114.554 -0.065 0.000 2.743 104 T HA 0.524 5.370 4.350 0.827 0.000 0.292 104 T C -0.020 174.665 174.700 -0.024 0.000 0.972 104 T CA -0.280 61.822 62.100 0.003 0.000 0.967 104 T CB 0.428 69.307 68.868 0.017 0.000 0.926 104 T HN 0.356 nan 8.240 nan 0.000 0.459 105 L N 5.905 127.093 121.223 -0.058 0.000 2.485 105 L HA 0.176 5.012 4.340 0.827 0.000 0.275 105 L C -0.979 175.698 176.870 -0.323 0.000 1.207 105 L CA -1.451 53.243 54.840 -0.243 0.000 0.855 105 L CB 0.316 42.156 42.059 -0.364 0.000 1.114 105 L HN 0.423 nan 8.230 nan 0.000 0.485 106 P HA -0.013 nan 4.420 nan 0.000 0.269 106 P C -1.301 175.960 177.300 -0.065 0.000 1.461 106 P CA 0.503 63.492 63.100 -0.186 0.000 0.809 106 P CB -0.320 31.351 31.700 -0.049 0.000 1.503 107 Y N -3.472 116.961 120.300 0.221 0.000 2.677 107 Y HA 0.523 5.188 4.550 0.191 0.000 0.334 107 Y C 0.113 176.186 175.900 0.289 0.000 1.196 107 Y CA -1.882 56.347 58.100 0.215 0.000 1.059 107 Y CB -0.078 38.502 38.460 0.200 0.000 1.315 107 Y HN -0.154 nan 8.280 nan 0.000 0.455 108 S N -0.455 115.465 115.700 0.367 0.000 2.686 108 S HA 0.584 5.550 4.470 0.827 0.000 0.270 108 S C 0.929 175.425 174.600 -0.173 0.000 1.194 108 S CA -0.170 58.134 58.200 0.174 0.000 0.990 108 S CB 0.982 64.229 63.200 0.078 0.000 1.029 108 S HN 1.449 nan 8.310 nan 0.000 0.560 109 G N 0.531 108.867 108.800 -0.773 0.000 3.141 109 G HA2 0.121 4.577 3.960 0.827 0.000 0.218 109 G HA3 0.121 4.577 3.960 0.827 0.000 0.218 109 G C 0.450 174.953 174.900 -0.661 0.000 1.170 109 G CA -0.559 43.681 45.100 -1.434 0.000 0.769 109 G HN 0.845 nan 8.290 nan 0.000 0.546 110 N N -0.785 117.702 118.700 -0.355 0.000 2.476 110 N HA 0.121 5.356 4.740 0.827 0.000 0.275 110 N C 0.407 175.784 175.510 -0.221 0.000 1.190 110 N CA -0.641 52.222 53.050 -0.311 0.000 0.977 110 N CB 1.060 39.480 38.487 -0.113 0.000 1.200 110 N HN -0.057 nan 8.380 nan 0.000 0.515 111 Y N 0.039 120.299 120.300 -0.066 0.000 2.165 111 Y HA -0.166 4.877 4.550 0.822 0.000 0.286 111 Y C 2.570 178.449 175.900 -0.035 0.000 1.155 111 Y CA 1.294 59.363 58.100 -0.052 0.000 1.164 111 Y CB -0.561 37.878 38.460 -0.034 0.000 0.978 111 Y HN 0.683 nan 8.280 nan 0.000 0.513 112 E N 0.236 120.520 120.200 0.140 0.000 2.058 112 E HA -0.278 4.568 4.350 0.827 0.000 0.194 112 E C 2.240 178.874 176.600 0.057 0.000 0.997 112 E CA 1.426 57.878 56.400 0.085 0.000 0.801 112 E CB 0.029 29.772 29.700 0.072 0.000 0.746 112 E HN 0.231 nan 8.360 nan 0.000 0.450 113 R N 0.073 120.599 120.500 0.043 0.000 2.090 113 R HA 0.052 4.888 4.340 0.827 0.000 0.228 113 R C 2.408 178.713 176.300 0.007 0.000 1.110 113 R CA 0.639 56.767 56.100 0.047 0.000 0.973 113 R CB -0.327 30.014 30.300 0.068 0.000 0.869 113 R HN 0.218 nan 8.270 nan 0.000 0.440 114 L N 0.129 121.330 121.223 -0.038 0.000 2.056 114 L HA -0.168 4.668 4.340 0.827 0.000 0.207 114 L C 2.203 179.025 176.870 -0.080 0.000 1.078 114 L CA 1.343 56.101 54.840 -0.136 0.000 0.749 114 L CB -0.332 41.673 42.059 -0.090 0.000 0.901 114 L HN 0.265 nan 8.230 nan 0.000 0.433 115 Q N -0.935 118.865 119.800 -0.001 0.000 2.167 115 Q HA -0.154 4.682 4.340 0.827 0.000 0.202 115 Q C 2.113 178.108 176.000 -0.007 0.000 0.970 115 Q CA 1.752 57.553 55.803 -0.003 0.000 0.855 115 Q CB -0.160 28.587 28.738 0.015 0.000 0.911 115 Q HN 0.471 nan 8.270 nan 0.000 0.438 116 T N 0.843 115.400 114.554 0.005 0.000 2.737 116 T HA -0.099 4.747 4.350 0.827 0.000 0.265 116 T C 1.944 176.653 174.700 0.015 0.000 1.038 116 T CA 1.184 63.295 62.100 0.019 0.000 1.144 116 T CB -0.226 68.665 68.868 0.039 0.000 0.866 116 T HN 0.383 nan 8.240 nan 0.000 0.434 117 A N 1.264 124.083 122.820 -0.002 0.000 1.933 117 A HA 0.175 4.991 4.320 0.827 0.000 0.218 117 A C 2.484 180.055 177.584 -0.022 0.000 1.175 117 A CA 1.777 53.818 52.037 0.007 0.000 0.628 117 A CB -0.830 18.124 19.000 -0.078 0.000 0.814 117 A HN 0.504 nan 8.150 nan 0.000 0.444 118 A N -2.067 120.716 122.820 -0.062 0.000 2.123 118 A HA 0.394 5.210 4.320 0.827 0.000 0.214 118 A C 1.961 179.533 177.584 -0.021 0.000 1.152 118 A CA 1.299 53.308 52.037 -0.046 0.000 0.728 118 A CB -0.838 18.124 19.000 -0.062 0.000 0.814 118 A HN 1.886 nan 8.150 nan 0.000 0.464 119 G N -1.030 107.763 108.800 -0.012 0.000 2.153 119 G HA2 -0.267 4.189 3.960 0.827 0.000 0.252 119 G HA3 -0.267 4.189 3.960 0.827 0.000 0.252 119 G C 0.105 174.998 174.900 -0.011 0.000 0.994 119 G CA 0.925 46.022 45.100 -0.005 0.000 0.698 119 G HN 0.656 nan 8.290 nan 0.000 0.521 120 K N -0.601 119.788 120.400 -0.019 0.000 2.509 120 K HA 0.713 5.529 4.320 0.827 0.000 0.266 120 K C 0.246 176.827 176.600 -0.030 0.000 0.987 120 K CA -0.873 55.399 56.287 -0.025 0.000 0.868 120 K CB 2.091 34.572 32.500 -0.032 0.000 1.421 120 K HN 0.397 nan 8.250 nan 0.000 0.444 121 I N -1.987 118.560 120.570 -0.038 0.000 2.676 121 I HA 0.401 5.067 4.170 0.827 0.000 0.309 121 I C 0.983 177.053 176.117 -0.078 0.000 0.990 121 I CA -0.853 60.416 61.300 -0.052 0.000 1.168 121 I CB 1.602 39.573 38.000 -0.047 0.000 1.343 121 I HN 0.507 nan 8.210 nan 0.000 0.482 122 R N 1.841 122.268 120.500 -0.120 0.000 2.113 122 R HA -0.195 4.641 4.340 0.827 0.000 0.244 122 R C 1.747 177.968 176.300 -0.132 0.000 1.142 122 R CA 2.567 58.571 56.100 -0.161 0.000 0.953 122 R CB -0.464 29.666 30.300 -0.284 0.000 0.860 122 R HN 0.751 nan 8.270 nan 0.000 0.438 123 E N -0.068 120.067 120.200 -0.108 0.000 2.219 123 E HA -0.200 4.646 4.350 0.827 0.000 0.198 123 E C 0.799 177.356 176.600 -0.072 0.000 0.998 123 E CA 1.252 57.604 56.400 -0.080 0.000 0.818 123 E CB -0.204 29.463 29.700 -0.055 0.000 0.741 123 E HN 0.526 nan 8.360 nan 0.000 0.477 124 N N -0.008 118.650 118.700 -0.070 0.000 2.235 124 N HA 0.186 5.422 4.740 0.827 0.000 0.209 124 N C -0.509 174.957 175.510 -0.073 0.000 1.122 124 N CA -0.193 52.821 53.050 -0.061 0.000 0.845 124 N CB 0.713 39.173 38.487 -0.044 0.000 1.004 124 N HN -0.007 nan 8.380 nan 0.000 0.499 125 I N 1.661 122.172 120.570 -0.098 0.000 2.354 125 I HA 0.321 4.987 4.170 0.827 0.000 0.286 125 I C -2.384 173.637 176.117 -0.160 0.000 1.007 125 I CA -2.313 58.922 61.300 -0.107 0.000 1.167 125 I CB 1.588 39.532 38.000 -0.095 0.000 1.320 125 I HN -0.294 nan 8.210 nan 0.000 0.458 126 P HA 0.128 nan 4.420 nan 0.000 0.265 126 P C -0.762 176.357 177.300 -0.301 0.000 1.187 126 P CA 0.294 63.258 63.100 -0.226 0.000 0.766 126 P CB 0.582 32.202 31.700 -0.133 0.000 0.820 127 L N 1.697 122.589 121.223 -0.552 0.000 2.279 127 L HA 0.886 5.722 4.340 0.827 0.000 0.262 127 L C 0.689 177.331 176.870 -0.380 0.000 1.019 127 L CA -0.613 53.908 54.840 -0.532 0.000 0.823 127 L CB 1.990 43.600 42.059 -0.748 0.000 1.358 127 L HN 0.664 nan 8.230 nan 0.000 0.432 128 G N -0.474 108.256 108.800 -0.117 0.000 2.381 128 G HA2 -0.067 4.389 3.960 0.827 0.000 0.672 128 G HA3 -0.067 4.389 3.960 0.827 0.000 0.672 128 G C -0.033 174.854 174.900 -0.023 0.000 1.324 128 G CA -0.625 44.506 45.100 0.051 0.000 0.975 128 G HN 0.486 nan 8.290 nan 0.000 0.593 129 L N 0.158 121.370 121.223 -0.018 0.000 2.042 129 L HA -0.055 4.781 4.340 0.827 0.000 0.210 129 L C -0.021 176.888 176.870 0.065 0.000 1.076 129 L CA 2.270 57.119 54.840 0.015 0.000 0.749 129 L CB -1.368 40.729 42.059 0.062 0.000 0.893 129 L HN 0.399 nan 8.230 nan 0.000 0.432 130 P HA -0.143 nan 4.420 nan 0.000 0.217 130 P C 1.504 178.836 177.300 0.054 0.000 1.150 130 P CA 1.685 64.849 63.100 0.106 0.000 0.832 130 P CB 0.032 31.774 31.700 0.070 0.000 0.787 131 A N -0.793 122.033 122.820 0.010 0.000 1.930 131 A HA -0.141 4.675 4.320 0.827 0.000 0.217 131 A C 2.083 179.657 177.584 -0.017 0.000 1.175 131 A CA 1.205 53.228 52.037 -0.022 0.000 0.627 131 A CB -1.565 17.391 19.000 -0.072 0.000 0.815 131 A HN 0.148 nan 8.150 nan 0.000 0.443 132 L N 0.427 121.644 121.223 -0.010 0.000 2.056 132 L HA -0.120 4.716 4.340 0.827 0.000 0.207 132 L C 1.914 178.773 176.870 -0.019 0.000 1.078 132 L CA 2.719 57.558 54.840 -0.002 0.000 0.749 132 L CB -0.719 41.360 42.059 0.034 0.000 0.901 132 L HN 0.508 nan 8.230 nan 0.000 0.433 133 D N -1.203 119.184 120.400 -0.021 0.000 2.092 133 D HA -0.210 4.925 4.640 0.827 0.000 0.193 133 D C 2.057 178.357 176.300 -0.001 0.000 0.994 133 D CA 1.815 55.791 54.000 -0.041 0.000 0.828 133 D CB -0.036 40.799 40.800 0.058 0.000 0.963 133 D HN 0.381 nan 8.370 nan 0.000 0.450 134 S N -0.389 115.324 115.700 0.023 0.000 2.382 134 S HA -0.132 4.834 4.470 0.827 0.000 0.228 134 S C 2.079 176.684 174.600 0.008 0.000 1.027 134 S CA 1.009 59.222 58.200 0.023 0.000 0.991 134 S CB -0.503 62.707 63.200 0.016 0.000 0.823 134 S HN 0.492 nan 8.310 nan 0.000 0.469 135 A N 1.591 124.403 122.820 -0.013 0.000 1.877 135 A HA -0.055 4.761 4.320 0.827 0.000 0.216 135 A C 2.064 179.618 177.584 -0.050 0.000 1.186 135 A CA 1.244 53.261 52.037 -0.032 0.000 0.620 135 A CB -0.734 18.243 19.000 -0.038 0.000 0.822 135 A HN 0.485 nan 8.150 nan 0.000 0.443 136 I N -0.419 120.121 120.570 -0.051 0.000 2.208 136 I HA -0.241 4.425 4.170 0.827 0.000 0.245 136 I C 2.587 178.705 176.117 0.002 0.000 1.097 136 I CA 1.766 63.027 61.300 -0.064 0.000 1.363 136 I CB -0.669 37.277 38.000 -0.091 0.000 1.051 136 I HN 0.263 nan 8.210 nan 0.000 0.413 137 T N -0.124 114.455 114.554 0.041 0.000 2.708 137 T HA -0.171 4.675 4.350 0.827 0.000 0.266 137 T C 1.935 176.789 174.700 0.256 0.000 1.037 137 T CA 2.056 64.257 62.100 0.168 0.000 1.146 137 T CB -0.398 68.565 68.868 0.159 0.000 0.865 137 T HN 0.349 nan 8.240 nan 0.000 0.435 138 T N 2.403 117.036 114.554 0.132 0.000 2.720 138 T HA 0.002 4.848 4.350 0.827 0.000 0.268 138 T C 1.923 176.679 174.700 0.093 0.000 1.037 138 T CA 0.994 63.156 62.100 0.103 0.000 1.144 138 T CB -0.416 68.468 68.868 0.027 0.000 0.864 138 T HN 0.265 nan 8.240 nan 0.000 0.444 139 L N -0.530 120.694 121.223 0.002 0.000 2.179 139 L HA 0.093 4.929 4.340 0.827 0.000 0.208 139 L C 2.209 179.117 176.870 0.063 0.000 1.096 139 L CA 0.741 55.518 54.840 -0.105 0.000 0.779 139 L CB -0.486 41.215 42.059 -0.597 0.000 0.922 139 L HN 0.188 nan 8.230 nan 0.000 0.443 140 F N 0.292 120.201 119.950 -0.070 0.000 2.134 140 F HA -0.240 4.782 4.527 0.825 0.000 0.299 140 F C 1.847 177.544 175.800 -0.172 0.000 1.097 140 F CA 1.577 59.495 58.000 -0.136 0.000 1.264 140 F CB -0.170 38.661 39.000 -0.282 0.000 1.001 140 F HN -0.026 nan 8.300 nan 0.000 0.479 141 Y N -1.617 118.775 120.300 0.154 0.000 2.468 141 Y HA 0.097 5.138 4.550 0.818 0.000 0.268 141 Y C -0.158 175.818 175.900 0.126 0.000 1.177 141 Y CA -0.245 57.903 58.100 0.080 0.000 1.265 141 Y CB -1.036 37.498 38.460 0.123 0.000 1.103 141 Y HN 0.073 nan 8.280 nan 0.000 0.522 142 Y N 2.209 122.539 120.300 0.050 0.000 2.986 142 Y HA -0.358 4.623 4.550 0.719 0.000 0.200 142 Y C 0.165 176.101 175.900 0.059 0.000 1.324 142 Y CA -0.020 58.072 58.100 -0.013 0.000 0.825 142 Y CB -1.480 36.956 38.460 -0.039 0.000 1.251 142 Y HN 0.414 nan 8.280 nan 0.000 0.413 143 N N 2.531 121.197 118.700 -0.058 0.000 2.508 143 N HA 0.382 5.618 4.740 0.827 0.000 0.253 143 N C 1.404 176.750 175.510 -0.272 0.000 1.145 143 N CA 0.341 53.325 53.050 -0.111 0.000 0.973 143 N CB 0.409 38.882 38.487 -0.025 0.000 1.305 143 N HN 0.622 nan 8.380 nan 0.000 0.506 144 A N 4.157 126.677 122.820 -0.500 0.000 1.915 144 A HA -0.292 4.524 4.320 0.827 0.000 0.220 144 A C 1.745 179.226 177.584 -0.172 0.000 1.198 144 A CA 1.810 53.539 52.037 -0.513 0.000 0.647 144 A CB -0.737 18.019 19.000 -0.408 0.000 0.825 144 A HN 0.878 nan 8.150 nan 0.000 0.456 145 N N -0.620 118.017 118.700 -0.106 0.000 2.519 145 N HA -0.059 5.177 4.740 0.827 0.000 0.186 145 N C 0.849 176.343 175.510 -0.027 0.000 1.062 145 N CA 0.965 53.992 53.050 -0.039 0.000 0.910 145 N CB -0.028 38.440 38.487 -0.032 0.000 0.958 145 N HN 0.466 nan 8.380 nan 0.000 0.445 146 S N -0.792 114.884 115.700 -0.041 0.000 2.666 146 S HA 0.279 5.245 4.470 0.827 0.000 0.239 146 S C 1.674 176.266 174.600 -0.013 0.000 1.031 146 S CA -0.284 57.901 58.200 -0.025 0.000 1.015 146 S CB 0.663 63.849 63.200 -0.024 0.000 0.981 146 S HN 0.351 nan 8.310 nan 0.000 0.547 147 A N 2.431 125.252 122.820 0.001 0.000 1.873 147 A HA -0.024 4.792 4.320 0.827 0.000 0.218 147 A C 2.340 179.973 177.584 0.082 0.000 1.193 147 A CA 1.978 54.057 52.037 0.071 0.000 0.629 147 A CB -1.238 17.867 19.000 0.176 0.000 0.826 147 A HN 0.552 nan 8.150 nan 0.000 0.447 148 A N -0.782 122.050 122.820 0.019 0.000 1.865 148 A HA -0.181 4.635 4.320 0.827 0.000 0.217 148 A C 2.542 180.074 177.584 -0.086 0.000 1.191 148 A CA 2.583 54.492 52.037 -0.212 0.000 0.623 148 A CB -1.198 17.530 19.000 -0.453 0.000 0.826 148 A HN 0.732 nan 8.150 nan 0.000 0.444 149 S N -0.471 115.194 115.700 -0.058 0.000 2.383 149 S HA -0.055 4.911 4.470 0.827 0.000 0.229 149 S C 2.104 176.691 174.600 -0.022 0.000 1.030 149 S CA 1.670 59.848 58.200 -0.037 0.000 1.002 149 S CB -0.485 62.693 63.200 -0.036 0.000 0.829 149 S HN 0.880 nan 8.310 nan 0.000 0.467 150 A N 0.963 123.772 122.820 -0.019 0.000 1.968 150 A HA 0.182 4.998 4.320 0.827 0.000 0.217 150 A C 2.182 179.757 177.584 -0.016 0.000 1.169 150 A CA 1.026 53.048 52.037 -0.025 0.000 0.638 150 A CB -0.592 18.385 19.000 -0.038 0.000 0.812 150 A HN 0.579 nan 8.150 nan 0.000 0.446 151 L N -1.202 120.031 121.223 0.018 0.000 2.156 151 L HA -0.127 4.709 4.340 0.827 0.000 0.208 151 L C 2.745 179.673 176.870 0.096 0.000 1.095 151 L CA 1.050 55.935 54.840 0.075 0.000 0.770 151 L CB -0.373 41.806 42.059 0.199 0.000 0.914 151 L HN 0.414 nan 8.230 nan 0.000 0.439 152 M N -1.200 118.449 119.600 0.081 0.000 2.229 152 M HA -0.164 4.812 4.480 0.827 0.000 0.264 152 M C 2.241 178.595 176.300 0.090 0.000 1.063 152 M CA 1.207 56.589 55.300 0.136 0.000 1.114 152 M CB -0.198 32.474 32.600 0.120 0.000 1.387 152 M HN 0.087 nan 8.290 nan 0.000 0.420 153 V N 0.484 120.415 119.914 0.028 0.000 2.307 153 V HA -0.249 4.367 4.120 0.827 0.000 0.245 153 V C 2.301 178.413 176.094 0.030 0.000 1.045 153 V CA 1.456 63.756 62.300 -0.000 0.000 1.024 153 V CB -0.690 31.116 31.823 -0.029 0.000 0.651 153 V HN 0.401 nan 8.190 nan 0.000 0.449 154 L N 0.123 121.366 121.223 0.034 0.000 2.012 154 L HA -0.150 4.685 4.340 0.827 0.000 0.210 154 L C 2.182 179.101 176.870 0.081 0.000 1.073 154 L CA 1.929 56.799 54.840 0.049 0.000 0.748 154 L CB -0.567 41.500 42.059 0.014 0.000 0.891 154 L HN 0.226 nan 8.230 nan 0.000 0.431 155 I N -0.771 119.852 120.570 0.087 0.000 2.179 155 I HA -0.338 4.328 4.170 0.827 0.000 0.242 155 I C 2.502 178.667 176.117 0.079 0.000 1.088 155 I CA 1.562 62.904 61.300 0.070 0.000 1.357 155 I CB -0.386 37.638 38.000 0.040 0.000 1.051 155 I HN 0.425 nan 8.210 nan 0.000 0.409 156 Q N -0.016 119.851 119.800 0.112 0.000 2.172 156 Q HA -0.099 4.737 4.340 0.827 0.000 0.200 156 Q C 2.245 178.304 176.000 0.099 0.000 0.964 156 Q CA 1.405 57.268 55.803 0.101 0.000 0.855 156 Q CB -0.056 28.721 28.738 0.065 0.000 0.918 156 Q HN 0.404 nan 8.270 nan 0.000 0.444 157 S N 0.057 115.824 115.700 0.111 0.000 2.522 157 S HA -0.060 4.906 4.470 0.827 0.000 0.227 157 S C 1.710 176.454 174.600 0.239 0.000 0.986 157 S CA 1.296 59.609 58.200 0.188 0.000 0.929 157 S CB 0.008 63.304 63.200 0.159 0.000 0.769 157 S HN 0.576 nan 8.310 nan 0.000 0.529 158 T N -1.421 113.216 114.554 0.138 0.000 3.518 158 T HA 0.200 5.045 4.350 0.827 0.000 0.211 158 T C 1.850 176.526 174.700 -0.041 0.000 0.940 158 T CA 0.494 62.641 62.100 0.078 0.000 1.307 158 T CB -0.738 68.204 68.868 0.123 0.000 1.392 158 T HN 0.082 nan 8.240 nan 0.000 0.382 159 S N 2.018 117.688 115.700 -0.051 0.000 2.369 159 S HA -0.182 4.784 4.470 0.827 0.000 0.225 159 S C 2.114 176.591 174.600 -0.206 0.000 1.043 159 S CA 1.792 59.902 58.200 -0.151 0.000 1.074 159 S CB -0.626 62.470 63.200 -0.174 0.000 0.962 159 S HN 0.537 nan 8.310 nan 0.000 0.433 160 E N 1.466 121.608 120.200 -0.097 0.000 2.051 160 E HA -0.057 4.789 4.350 0.827 0.000 0.192 160 E C 2.453 179.063 176.600 0.018 0.000 0.991 160 E CA 1.141 57.526 56.400 -0.024 0.000 0.799 160 E CB -0.707 29.050 29.700 0.095 0.000 0.748 160 E HN 0.511 nan 8.360 nan 0.000 0.449 161 A N 1.755 124.591 122.820 0.027 0.000 1.908 161 A HA -0.126 4.690 4.320 0.827 0.000 0.218 161 A C 2.449 179.988 177.584 -0.075 0.000 1.181 161 A CA 2.273 54.330 52.037 0.034 0.000 0.627 161 A CB -0.631 18.417 19.000 0.079 0.000 0.818 161 A HN 0.277 nan 8.150 nan 0.000 0.445 162 A N -0.338 122.381 122.820 -0.168 0.000 1.930 162 A HA -0.134 4.682 4.320 0.827 0.000 0.217 162 A C 2.211 179.659 177.584 -0.227 0.000 1.175 162 A CA 1.511 53.413 52.037 -0.224 0.000 0.627 162 A CB -0.381 18.468 19.000 -0.250 0.000 0.815 162 A HN 0.564 nan 8.150 nan 0.000 0.443 163 R N -2.532 117.771 120.500 -0.329 0.000 2.153 163 R HA 0.052 4.888 4.340 0.827 0.000 0.218 163 R C -0.656 175.305 176.300 -0.565 0.000 1.072 163 R CA 0.644 56.407 56.100 -0.560 0.000 0.990 163 R CB -0.012 29.639 30.300 -1.082 0.000 0.889 163 R HN 0.546 nan 8.270 nan 0.000 0.452 164 Y N -0.351 119.927 120.300 -0.036 0.000 2.354 164 Y HA 0.258 5.302 4.550 0.824 0.000 0.330 164 Y C 0.475 176.416 175.900 0.068 0.000 1.011 164 Y CA -1.138 56.997 58.100 0.059 0.000 1.099 164 Y CB 1.732 40.258 38.460 0.111 0.000 1.179 164 Y HN -0.306 nan 8.280 nan 0.000 0.442 165 K N 1.747 122.287 120.400 0.234 0.000 2.147 165 K HA -0.183 4.633 4.320 0.827 0.000 0.205 165 K C 1.579 178.293 176.600 0.190 0.000 1.049 165 K CA 1.507 57.889 56.287 0.157 0.000 0.936 165 K CB -0.052 32.528 32.500 0.132 0.000 0.722 165 K HN 0.620 nan 8.250 nan 0.000 0.446 166 F N 1.808 121.830 119.950 0.119 0.000 2.102 166 F HA -0.149 4.873 4.527 0.826 0.000 0.298 166 F C 1.813 177.659 175.800 0.076 0.000 1.105 166 F CA 1.282 59.324 58.000 0.070 0.000 1.239 166 F CB -0.112 38.908 39.000 0.032 0.000 0.991 166 F HN -0.117 nan 8.300 nan 0.000 0.474 167 I N -0.025 120.610 120.570 0.108 0.000 2.252 167 I HA -0.253 4.413 4.170 0.827 0.000 0.245 167 I C 2.485 178.628 176.117 0.042 0.000 1.102 167 I CA 1.588 62.908 61.300 0.034 0.000 1.385 167 I CB -0.706 37.394 38.000 0.167 0.000 1.064 167 I HN 0.256 nan 8.210 nan 0.000 0.414 168 E N 0.994 121.247 120.200 0.089 0.000 2.049 168 E HA -0.317 4.529 4.350 0.827 0.000 0.198 168 E C 2.255 178.939 176.600 0.139 0.000 1.007 168 E CA 1.553 58.037 56.400 0.139 0.000 0.809 168 E CB -0.107 29.615 29.700 0.036 0.000 0.749 168 E HN 0.374 nan 8.360 nan 0.000 0.450 169 Q N 0.124 119.926 119.800 0.004 0.000 2.030 169 Q HA -0.218 4.618 4.340 0.827 0.000 0.204 169 Q C 2.165 178.072 176.000 -0.156 0.000 0.986 169 Q CA 1.609 57.377 55.803 -0.058 0.000 0.843 169 Q CB -0.175 28.506 28.738 -0.096 0.000 0.904 169 Q HN 0.345 nan 8.270 nan 0.000 0.420 170 Q N 0.273 119.884 119.800 -0.315 0.000 2.045 170 Q HA -0.140 4.696 4.340 0.827 0.000 0.206 170 Q C 2.358 178.213 176.000 -0.242 0.000 0.991 170 Q CA 1.517 57.065 55.803 -0.425 0.000 0.851 170 Q CB -0.495 27.946 28.738 -0.496 0.000 0.911 170 Q HN 0.495 nan 8.270 nan 0.000 0.418 171 I N -0.029 120.552 120.570 0.018 0.000 2.202 171 I HA -0.180 4.486 4.170 0.827 0.000 0.242 171 I C 2.314 178.320 176.117 -0.185 0.000 1.091 171 I CA 1.235 62.576 61.300 0.067 0.000 1.368 171 I CB -0.725 37.291 38.000 0.027 0.000 1.058 171 I HN 0.233 nan 8.210 nan 0.000 0.410 172 G N 0.427 109.124 108.800 -0.171 0.000 2.448 172 G HA2 -0.172 4.284 3.960 0.827 0.000 0.219 172 G HA3 -0.172 4.284 3.960 0.827 0.000 0.219 172 G C 1.765 176.630 174.900 -0.058 0.000 1.127 172 G CA 0.766 45.780 45.100 -0.144 0.000 0.766 172 G HN 0.497 nan 8.290 nan 0.000 0.552 173 A N 0.421 123.195 122.820 -0.077 0.000 2.067 173 A HA 0.566 5.382 4.320 0.827 0.000 0.217 173 A C 1.932 179.471 177.584 -0.075 0.000 1.156 173 A CA 1.133 53.123 52.037 -0.079 0.000 0.683 173 A CB -0.152 18.767 19.000 -0.134 0.000 0.808 173 A HN 0.715 nan 8.150 nan 0.000 0.455 174 A N 0.413 123.192 122.820 -0.069 0.000 3.037 174 A HA 0.494 5.310 4.320 0.827 0.000 0.272 174 A C 1.116 178.717 177.584 0.027 0.000 1.723 174 A CA -0.150 51.893 52.037 0.010 0.000 1.413 174 A CB -0.521 18.586 19.000 0.178 0.000 1.112 174 A HN 0.181 nan 8.150 nan 0.000 0.606 175 V N 1.020 120.947 119.914 0.023 0.000 2.302 175 V HA -0.092 4.524 4.120 0.827 0.000 0.243 175 V C 1.644 177.776 176.094 0.064 0.000 1.036 175 V CA 2.148 64.478 62.300 0.051 0.000 1.020 175 V CB -0.376 31.479 31.823 0.054 0.000 0.657 175 V HN 0.910 nan 8.190 nan 0.000 0.453 176 D N -0.641 119.782 120.400 0.040 0.000 2.643 176 D HA 0.525 5.661 4.640 0.827 0.000 0.244 176 D C -0.136 176.179 176.300 0.025 0.000 1.257 176 D CA 0.401 54.417 54.000 0.026 0.000 0.831 176 D CB 0.560 41.363 40.800 0.004 0.000 1.043 176 D HN 0.407 nan 8.370 nan 0.000 0.488 177 A N -0.307 122.539 122.820 0.044 0.000 2.586 177 A HA 0.689 5.505 4.320 0.827 0.000 0.291 177 A C -0.480 177.162 177.584 0.096 0.000 1.062 177 A CA -0.548 51.521 52.037 0.053 0.000 0.666 177 A CB 1.013 20.038 19.000 0.043 0.000 1.281 177 A HN 0.248 nan 8.150 nan 0.000 0.421 178 T N -1.299 113.314 114.554 0.099 0.000 2.940 178 T HA 0.923 5.769 4.350 0.827 0.000 0.288 178 T C -0.469 174.358 174.700 0.212 0.000 1.045 178 T CA -0.342 61.831 62.100 0.122 0.000 1.018 178 T CB 1.335 70.203 68.868 0.000 0.000 1.151 178 T HN 1.838 nan 8.240 nan 0.000 0.529 179 F N -0.880 119.049 119.950 -0.035 0.000 2.662 179 F HA 0.797 5.823 4.527 0.832 0.000 0.312 179 F C -2.275 173.505 175.800 -0.033 0.000 1.113 179 F CA -2.009 55.971 58.000 -0.033 0.000 0.951 179 F CB 0.532 39.508 39.000 -0.040 0.000 1.344 179 F HN 0.466 nan 8.300 nan 0.000 0.462 180 L N 4.068 125.278 121.223 -0.022 0.000 2.276 180 L HA 0.521 5.357 4.340 0.827 0.000 0.286 180 L C -2.130 174.728 176.870 -0.020 0.000 1.061 180 L CA -2.042 52.730 54.840 -0.113 0.000 0.807 180 L CB 0.413 42.456 42.059 -0.027 0.000 1.177 180 L HN 0.444 nan 8.230 nan 0.000 0.429 181 P HA 0.062 nan 4.420 nan 0.000 0.264 181 P C -0.391 176.959 177.300 0.082 0.000 1.193 181 P CA -0.239 62.876 63.100 0.026 0.000 0.763 181 P CB 0.666 32.320 31.700 -0.077 0.000 0.810 182 S N 2.820 118.614 115.700 0.157 0.000 2.624 182 S HA 0.177 5.143 4.470 0.827 0.000 0.263 182 S C 1.547 176.190 174.600 0.070 0.000 1.287 182 S CA -0.748 57.520 58.200 0.114 0.000 0.990 182 S CB 0.265 63.556 63.200 0.151 0.000 0.950 182 S HN 0.374 nan 8.310 nan 0.000 0.561 183 L N 0.745 121.992 121.223 0.040 0.000 2.265 183 L HA -0.078 4.758 4.340 0.827 0.000 0.215 183 L C 2.890 179.762 176.870 0.005 0.000 1.117 183 L CA 1.247 56.093 54.840 0.010 0.000 0.782 183 L CB -1.030 41.029 42.059 -0.000 0.000 0.914 183 L HN 0.941 nan 8.230 nan 0.000 0.441 184 A N 0.540 123.376 122.820 0.027 0.000 1.873 184 A HA -0.171 4.645 4.320 0.827 0.000 0.215 184 A C 2.201 179.795 177.584 0.018 0.000 1.186 184 A CA 1.389 53.414 52.037 -0.019 0.000 0.616 184 A CB -0.519 18.453 19.000 -0.047 0.000 0.823 184 A HN 0.309 nan 8.150 nan 0.000 0.442 185 I N 0.117 120.773 120.570 0.144 0.000 2.179 185 I HA -0.243 4.423 4.170 0.827 0.000 0.242 185 I C 2.224 178.341 176.117 0.001 0.000 1.088 185 I CA 1.009 62.382 61.300 0.122 0.000 1.357 185 I CB -0.331 37.761 38.000 0.152 0.000 1.051 185 I HN 0.256 nan 8.210 nan 0.000 0.409 186 I N 0.244 120.804 120.570 -0.017 0.000 2.163 186 I HA -0.303 4.363 4.170 0.827 0.000 0.243 186 I C 2.808 178.901 176.117 -0.040 0.000 1.085 186 I CA 1.566 62.829 61.300 -0.061 0.000 1.347 186 I CB -1.475 36.485 38.000 -0.066 0.000 1.044 186 I HN 0.242 nan 8.210 nan 0.000 0.408 187 S N 0.869 116.547 115.700 -0.037 0.000 2.359 187 S HA -0.144 4.822 4.470 0.827 0.000 0.224 187 S C 2.171 176.747 174.600 -0.041 0.000 1.035 187 S CA 1.220 59.402 58.200 -0.030 0.000 1.018 187 S CB -0.246 62.928 63.200 -0.044 0.000 0.876 187 S HN 0.371 nan 8.310 nan 0.000 0.448 188 L N 0.973 122.110 121.223 -0.143 0.000 2.017 188 L HA -0.127 4.709 4.340 0.827 0.000 0.208 188 L C 2.712 179.545 176.870 -0.063 0.000 1.073 188 L CA 1.812 56.442 54.840 -0.349 0.000 0.745 188 L CB -0.684 40.859 42.059 -0.859 0.000 0.894 188 L HN 0.410 nan 8.230 nan 0.000 0.432 189 E N 0.030 120.250 120.200 0.033 0.000 2.077 189 E HA -0.203 4.643 4.350 0.827 0.000 0.193 189 E C 1.911 178.677 176.600 0.276 0.000 0.989 189 E CA 1.239 57.774 56.400 0.225 0.000 0.800 189 E CB -0.201 29.583 29.700 0.140 0.000 0.746 189 E HN 0.473 nan 8.360 nan 0.000 0.452 190 N N 0.391 119.195 118.700 0.173 0.000 2.244 190 N HA -0.059 5.177 4.740 0.827 0.000 0.183 190 N C 1.259 176.891 175.510 0.203 0.000 1.016 190 N CA 0.867 54.023 53.050 0.176 0.000 0.866 190 N CB 0.012 38.558 38.487 0.099 0.000 0.980 190 N HN -0.039 nan 8.380 nan 0.000 0.430 191 S N -0.450 115.380 115.700 0.216 0.000 2.557 191 S HA 0.045 5.010 4.470 0.827 0.000 0.223 191 S C 1.063 175.858 174.600 0.325 0.000 0.969 191 S CA -0.684 57.646 58.200 0.218 0.000 0.927 191 S CB 0.090 63.385 63.200 0.158 0.000 0.806 191 S HN 0.442 nan 8.310 nan 0.000 0.489 192 W N 2.709 124.154 121.300 0.242 0.000 2.318 192 W HA -0.164 4.993 4.660 0.827 0.000 0.313 192 W C 2.344 178.932 176.519 0.115 0.000 1.221 192 W CA 1.361 58.844 57.345 0.231 0.000 1.266 192 W CB -0.785 28.793 29.460 0.198 0.000 1.150 192 W HN 0.248 nan 8.180 nan 0.000 0.496 193 S N -0.161 115.572 115.700 0.056 0.000 2.353 193 S HA -0.205 4.760 4.470 0.827 0.000 0.222 193 S C 2.042 176.550 174.600 -0.153 0.000 1.035 193 S CA 2.098 60.203 58.200 -0.157 0.000 1.025 193 S CB -0.990 62.209 63.200 -0.002 0.000 0.902 193 S HN 0.347 nan 8.310 nan 0.000 0.440 194 A N 1.171 123.965 122.820 -0.043 0.000 1.877 194 A HA -0.021 4.795 4.320 0.827 0.000 0.216 194 A C 2.176 179.689 177.584 -0.118 0.000 1.186 194 A CA 1.380 53.381 52.037 -0.059 0.000 0.620 194 A CB -0.831 18.175 19.000 0.010 0.000 0.822 194 A HN 0.527 nan 8.150 nan 0.000 0.443 195 L N -0.444 120.751 121.223 -0.047 0.000 2.017 195 L HA -0.184 4.652 4.340 0.827 0.000 0.208 195 L C 2.896 179.656 176.870 -0.183 0.000 1.073 195 L CA 1.585 56.391 54.840 -0.056 0.000 0.745 195 L CB -0.476 41.670 42.059 0.146 0.000 0.894 195 L HN 0.348 nan 8.230 nan 0.000 0.432 196 S N -0.515 115.035 115.700 -0.250 0.000 2.368 196 S HA -0.233 4.733 4.470 0.827 0.000 0.225 196 S C 1.951 176.391 174.600 -0.267 0.000 1.030 196 S CA 1.468 59.480 58.200 -0.314 0.000 0.999 196 S CB -0.153 62.692 63.200 -0.591 0.000 0.844 196 S HN 0.326 nan 8.310 nan 0.000 0.459 197 K N 0.727 120.965 120.400 -0.270 0.000 2.025 197 K HA -0.084 4.732 4.320 0.827 0.000 0.207 197 K C 2.157 178.596 176.600 -0.268 0.000 1.049 197 K CA 1.006 57.156 56.287 -0.227 0.000 0.933 197 K CB -0.068 32.320 32.500 -0.188 0.000 0.714 197 K HN 0.141 nan 8.250 nan 0.000 0.438 198 Q N 0.687 120.237 119.800 -0.415 0.000 2.124 198 Q HA -0.105 4.731 4.340 0.827 0.000 0.202 198 Q C 2.132 177.736 176.000 -0.659 0.000 0.977 198 Q CA 1.238 56.620 55.803 -0.700 0.000 0.850 198 Q CB -0.167 27.741 28.738 -1.383 0.000 0.901 198 Q HN 0.461 nan 8.270 nan 0.000 0.429 199 I N 0.528 120.816 120.570 -0.471 0.000 2.394 199 I HA -0.280 4.386 4.170 0.827 0.000 0.251 199 I C 2.228 178.360 176.117 0.026 0.000 1.136 199 I CA 1.047 62.277 61.300 -0.116 0.000 1.425 199 I CB -0.168 37.841 38.000 0.014 0.000 1.079 199 I HN 0.241 nan 8.210 nan 0.000 0.425 200 Q N 0.467 120.229 119.800 -0.063 0.000 2.123 200 Q HA -0.080 4.756 4.340 0.827 0.000 0.199 200 Q C 2.351 178.338 176.000 -0.023 0.000 0.966 200 Q CA 1.200 56.982 55.803 -0.034 0.000 0.845 200 Q CB 0.104 28.795 28.738 -0.078 0.000 0.907 200 Q HN 0.529 nan 8.270 nan 0.000 0.439 201 I N 0.494 121.027 120.570 -0.060 0.000 2.252 201 I HA -0.226 4.440 4.170 0.827 0.000 0.245 201 I C 2.327 178.463 176.117 0.031 0.000 1.102 201 I CA 0.821 62.101 61.300 -0.032 0.000 1.385 201 I CB -0.334 37.627 38.000 -0.064 0.000 1.064 201 I HN 0.151 nan 8.210 nan 0.000 0.414 202 A N 0.798 123.658 122.820 0.066 0.000 2.024 202 A HA -0.225 4.591 4.320 0.827 0.000 0.220 202 A C 2.444 180.157 177.584 0.216 0.000 1.164 202 A CA 2.027 54.168 52.037 0.173 0.000 0.643 202 A CB -0.766 18.396 19.000 0.270 0.000 0.806 202 A HN 0.554 nan 8.150 nan 0.000 0.451 203 S N -0.448 115.378 115.700 0.211 0.000 2.442 203 S HA -0.120 4.846 4.470 0.827 0.000 0.236 203 S C 1.519 176.160 174.600 0.068 0.000 1.007 203 S CA 1.764 60.052 58.200 0.146 0.000 0.965 203 S CB -0.905 62.299 63.200 0.007 0.000 0.773 203 S HN 0.824 nan 8.310 nan 0.000 0.504 204 T N -2.610 111.978 114.554 0.056 0.000 3.085 204 T HA 0.349 5.195 4.350 0.827 0.000 0.264 204 T C 0.459 175.185 174.700 0.043 0.000 1.019 204 T CA -0.227 61.892 62.100 0.032 0.000 0.910 204 T CB -0.309 68.565 68.868 0.010 0.000 1.059 204 T HN 0.337 nan 8.240 nan 0.000 0.542 205 N N 1.659 120.400 118.700 0.069 0.000 2.497 205 N HA 0.242 5.478 4.740 0.827 0.000 0.284 205 N C -0.590 174.968 175.510 0.079 0.000 1.459 205 N CA -0.451 52.639 53.050 0.066 0.000 0.899 205 N CB -0.742 37.785 38.487 0.068 0.000 1.316 205 N HN 0.364 nan 8.380 nan 0.000 0.500 206 N N -0.053 118.697 118.700 0.083 0.000 2.721 206 N HA -0.214 5.022 4.740 0.827 0.000 0.249 206 N C 0.694 176.263 175.510 0.098 0.000 1.072 206 N CA 0.815 53.915 53.050 0.084 0.000 0.710 206 N CB -1.187 37.332 38.487 0.053 0.000 0.993 206 N HN 0.514 nan 8.380 nan 0.000 0.547 207 G N -1.809 107.080 108.800 0.149 0.000 2.179 207 G HA2 -0.361 4.095 3.960 0.827 0.000 0.260 207 G HA3 -0.361 4.095 3.960 0.827 0.000 0.260 207 G C -0.173 174.784 174.900 0.094 0.000 0.977 207 G CA 0.393 45.559 45.100 0.110 0.000 0.641 207 G HN 0.433 nan 8.290 nan 0.000 0.533 208 Q N -0.333 119.540 119.800 0.122 0.000 2.241 208 Q HA 0.564 5.400 4.340 0.827 0.000 0.254 208 Q C -0.082 176.096 176.000 0.296 0.000 0.917 208 Q CA -0.679 55.204 55.803 0.134 0.000 0.919 208 Q CB 1.016 29.797 28.738 0.071 0.000 1.237 208 Q HN 0.139 nan 8.270 nan 0.000 0.434 209 F N 1.244 121.186 119.950 -0.013 0.000 2.410 209 F HA 0.015 5.038 4.527 0.827 0.000 0.334 209 F C 1.741 177.539 175.800 -0.004 0.000 1.134 209 F CA -0.447 57.548 58.000 -0.008 0.000 1.227 209 F CB 0.438 39.430 39.000 -0.013 0.000 1.194 209 F HN 0.681 nan 8.300 nan 0.000 0.571 210 E N 0.472 120.756 120.200 0.141 0.000 2.086 210 E HA -0.005 4.841 4.350 0.827 0.000 0.190 210 E C -0.269 176.381 176.600 0.083 0.000 0.975 210 E CA 0.719 57.165 56.400 0.076 0.000 0.813 210 E CB 0.356 30.069 29.700 0.022 0.000 0.768 210 E HN 0.513 nan 8.360 nan 0.000 0.457 211 S N 1.867 117.622 115.700 0.092 0.000 2.513 211 S HA 0.427 5.393 4.470 0.827 0.000 0.299 211 S C -2.609 172.094 174.600 0.173 0.000 1.087 211 S CA -1.362 56.893 58.200 0.091 0.000 1.012 211 S CB 1.973 65.199 63.200 0.043 0.000 1.044 211 S HN 0.152 nan 8.310 nan 0.000 0.485 212 P HA 0.328 nan 4.420 nan 0.000 0.277 212 P C -1.148 176.252 177.300 0.166 0.000 1.240 212 P CA -0.406 62.796 63.100 0.171 0.000 0.798 212 P CB 0.715 32.460 31.700 0.074 0.000 0.979 213 V N 3.095 123.136 119.914 0.211 0.000 2.409 213 V HA 0.206 4.822 4.120 0.827 0.000 0.291 213 V C 0.299 176.452 176.094 0.099 0.000 1.020 213 V CA -0.730 61.666 62.300 0.159 0.000 0.848 213 V CB 1.889 33.845 31.823 0.222 0.000 0.990 213 V HN 0.267 nan 8.190 nan 0.000 0.430 214 V N 6.838 126.790 119.914 0.064 0.000 2.394 214 V HA 0.552 5.168 4.120 0.827 0.000 0.282 214 V C 0.008 176.118 176.094 0.026 0.000 1.031 214 V CA -0.307 62.013 62.300 0.034 0.000 0.881 214 V CB 1.178 33.015 31.823 0.023 0.000 0.982 214 V HN 0.644 nan 8.190 nan 0.000 0.451 215 L N 4.515 125.742 121.223 0.006 0.000 2.235 215 L HA 0.701 5.537 4.340 0.827 0.000 0.260 215 L C -0.972 175.878 176.870 -0.033 0.000 1.025 215 L CA -1.006 53.825 54.840 -0.014 0.000 0.836 215 L CB 2.043 44.084 42.059 -0.029 0.000 1.395 215 L HN 0.324 nan 8.230 nan 0.000 0.443 216 I N 1.040 121.579 120.570 -0.052 0.000 2.465 216 I HA 0.278 4.944 4.170 0.827 0.000 0.291 216 I C -0.365 175.696 176.117 -0.093 0.000 1.014 216 I CA -0.401 60.866 61.300 -0.055 0.000 1.093 216 I CB 1.437 39.414 38.000 -0.037 0.000 1.267 216 I HN 0.766 nan 8.210 nan 0.000 0.431 217 N N 4.008 122.650 118.700 -0.096 0.000 2.476 217 N HA 0.429 5.665 4.740 0.827 0.000 0.287 217 N C 0.915 176.352 175.510 -0.122 0.000 1.262 217 N CA -0.573 52.389 53.050 -0.146 0.000 0.980 217 N CB 1.288 39.699 38.487 -0.126 0.000 1.163 217 N HN 0.535 nan 8.380 nan 0.000 0.592 218 A N -0.518 122.213 122.820 -0.149 0.000 2.178 218 A HA -0.147 4.669 4.320 0.827 0.000 0.218 218 A C 1.454 179.034 177.584 -0.006 0.000 1.157 218 A CA 1.149 53.161 52.037 -0.042 0.000 0.689 218 A CB -0.520 18.477 19.000 -0.004 0.000 0.787 218 A HN 0.734 nan 8.150 nan 0.000 0.465 219 Q N -0.429 119.354 119.800 -0.028 0.000 2.220 219 Q HA 0.171 5.007 4.340 0.827 0.000 0.205 219 Q C -0.030 175.961 176.000 -0.014 0.000 0.865 219 Q CA 0.001 55.795 55.803 -0.014 0.000 0.960 219 Q CB 0.297 29.023 28.738 -0.019 0.000 1.097 219 Q HN 0.574 nan 8.270 nan 0.000 0.493 220 N N 0.398 119.088 118.700 -0.018 0.000 2.741 220 N HA -0.187 5.049 4.740 0.827 0.000 0.251 220 N C -0.947 174.551 175.510 -0.020 0.000 1.112 220 N CA 0.833 53.874 53.050 -0.015 0.000 0.750 220 N CB -0.975 37.510 38.487 -0.004 0.000 1.119 220 N HN 0.486 nan 8.380 nan 0.000 0.561 221 Q N 0.275 120.058 119.800 -0.029 0.000 2.235 221 Q HA 0.354 5.190 4.340 0.827 0.000 0.250 221 Q C 0.258 176.239 176.000 -0.032 0.000 0.909 221 Q CA -0.408 55.378 55.803 -0.028 0.000 0.910 221 Q CB 1.374 30.093 28.738 -0.031 0.000 1.223 221 Q HN 0.082 nan 8.270 nan 0.000 0.432 222 R N 0.964 121.450 120.500 -0.025 0.000 2.389 222 R HA 0.271 5.107 4.340 0.827 0.000 0.295 222 R C -0.457 175.826 176.300 -0.028 0.000 1.075 222 R CA -0.264 55.822 56.100 -0.023 0.000 1.005 222 R CB 0.436 30.727 30.300 -0.015 0.000 0.987 222 R HN 0.417 nan 8.270 nan 0.000 0.452 223 V N -0.639 119.256 119.914 -0.031 0.000 2.709 223 V HA 0.496 5.112 4.120 0.827 0.000 0.308 223 V C -0.299 175.778 176.094 -0.027 0.000 1.062 223 V CA -0.850 61.428 62.300 -0.036 0.000 0.901 223 V CB 2.186 33.978 31.823 -0.051 0.000 1.003 223 V HN 0.622 nan 8.190 nan 0.000 0.425 224 T N 6.557 121.092 114.554 -0.033 0.000 2.756 224 T HA 0.616 5.462 4.350 0.827 0.000 0.290 224 T C -0.223 174.441 174.700 -0.060 0.000 0.985 224 T CA -0.200 61.884 62.100 -0.027 0.000 0.955 224 T CB 0.674 69.527 68.868 -0.026 0.000 0.930 224 T HN 0.572 nan 8.240 nan 0.000 0.451 225 I N 4.316 124.856 120.570 -0.049 0.000 2.331 225 I HA 0.319 4.985 4.170 0.827 0.000 0.292 225 I C 1.443 177.373 176.117 -0.312 0.000 0.998 225 I CA -0.482 60.727 61.300 -0.151 0.000 1.267 225 I CB 0.899 38.888 38.000 -0.018 0.000 1.386 225 I HN 0.779 nan 8.210 nan 0.000 0.476 226 T N 1.315 115.510 114.554 -0.598 0.000 3.041 226 T HA 0.192 5.038 4.350 0.827 0.000 0.276 226 T C 0.249 174.315 174.700 -1.058 0.000 0.948 226 T CA -0.389 61.303 62.100 -0.679 0.000 0.885 226 T CB 0.105 68.823 68.868 -0.251 0.000 1.175 226 T HN 0.679 nan 8.240 nan 0.000 0.529 227 N N 0.409 118.424 118.700 -1.142 0.000 2.732 227 N HA 0.268 5.503 4.740 0.827 0.000 0.259 227 N C 0.709 175.908 175.510 -0.519 0.000 1.402 227 N CA -0.271 52.361 53.050 -0.697 0.000 0.829 227 N CB 2.093 40.395 38.487 -0.308 0.000 1.495 227 N HN 0.066 nan 8.380 nan 0.000 0.511 228 V N -3.357 116.418 119.914 -0.232 0.000 3.510 228 V HA 0.081 4.697 4.120 0.827 0.000 0.270 228 V C 0.234 176.177 176.094 -0.251 0.000 1.201 228 V CA 1.102 63.246 62.300 -0.260 0.000 1.166 228 V CB -0.710 30.671 31.823 -0.737 0.000 0.825 228 V HN 0.544 nan 8.190 nan 0.000 0.484 229 D N 1.315 121.594 120.400 -0.201 0.000 2.340 229 D HA 0.390 5.526 4.640 0.827 0.000 0.217 229 D C 1.054 177.289 176.300 -0.109 0.000 1.081 229 D CA 0.716 54.635 54.000 -0.134 0.000 0.842 229 D CB 0.870 41.606 40.800 -0.108 0.000 0.934 229 D HN 0.647 nan 8.370 nan 0.000 0.511 230 A N 0.187 122.929 122.820 -0.130 0.000 2.351 230 A HA 0.494 5.310 4.320 0.827 0.000 0.257 230 A C 1.736 179.289 177.584 -0.053 0.000 1.087 230 A CA 0.160 52.135 52.037 -0.104 0.000 0.798 230 A CB 0.623 19.540 19.000 -0.138 0.000 1.033 230 A HN 0.155 nan 8.150 nan 0.000 0.488 231 G N 0.064 108.838 108.800 -0.043 0.000 2.469 231 G HA2 -0.182 4.274 3.960 0.827 0.000 0.220 231 G HA3 -0.182 4.274 3.960 0.827 0.000 0.220 231 G C 1.336 176.240 174.900 0.007 0.000 1.136 231 G CA 1.294 46.382 45.100 -0.020 0.000 0.759 231 G HN 1.019 nan 8.290 nan 0.000 0.562 232 V N 0.249 120.169 119.914 0.011 0.000 2.626 232 V HA -0.095 4.521 4.120 0.827 0.000 0.252 232 V C 2.749 178.917 176.094 0.123 0.000 1.067 232 V CA 1.839 64.178 62.300 0.065 0.000 1.081 232 V CB 0.009 31.873 31.823 0.069 0.000 0.686 232 V HN 0.208 nan 8.190 nan 0.000 0.468 233 V N 0.384 120.351 119.914 0.088 0.000 2.599 233 V HA -0.093 4.523 4.120 0.827 0.000 0.245 233 V C 2.691 178.827 176.094 0.070 0.000 1.046 233 V CA 1.950 64.307 62.300 0.096 0.000 1.065 233 V CB -0.436 31.423 31.823 0.060 0.000 0.703 233 V HN 0.773 nan 8.190 nan 0.000 0.464 234 T N -1.887 112.690 114.554 0.038 0.000 3.014 234 T HA -0.031 4.815 4.350 0.827 0.000 0.263 234 T C 1.213 175.947 174.700 0.057 0.000 1.078 234 T CA 1.296 63.419 62.100 0.039 0.000 1.135 234 T CB -0.045 68.831 68.868 0.014 0.000 0.895 234 T HN 0.468 nan 8.240 nan 0.000 0.480 235 S N -0.265 115.473 115.700 0.064 0.000 3.031 235 S HA 0.383 5.349 4.470 0.827 0.000 0.253 235 S C 0.458 175.122 174.600 0.108 0.000 0.996 235 S CA -0.724 57.522 58.200 0.075 0.000 1.098 235 S CB -0.247 62.987 63.200 0.058 0.000 1.042 235 S HN 0.628 nan 8.310 nan 0.000 0.593 236 N N 0.949 119.733 118.700 0.140 0.000 3.502 236 N HA 0.383 5.619 4.740 0.827 0.000 0.226 236 N C -0.151 175.518 175.510 0.265 0.000 1.133 236 N CA -0.462 52.717 53.050 0.215 0.000 1.143 236 N CB 0.286 38.901 38.487 0.212 0.000 1.346 236 N HN 0.254 nan 8.380 nan 0.000 0.720 237 I N 1.447 122.199 120.570 0.303 0.000 2.826 237 I HA -0.046 4.620 4.170 0.827 0.000 0.295 237 I C 0.343 176.509 176.117 0.083 0.000 1.213 237 I CA 0.298 61.708 61.300 0.183 0.000 1.436 237 I CB 1.019 39.147 38.000 0.214 0.000 1.348 237 I HN 0.463 nan 8.210 nan 0.000 0.570 238 A N 8.012 130.828 122.820 -0.006 0.000 2.469 238 A HA 0.491 5.307 4.320 0.827 0.000 0.245 238 A C 0.008 177.602 177.584 0.016 0.000 1.221 238 A CA -0.116 51.926 52.037 0.009 0.000 0.946 238 A CB 0.236 19.227 19.000 -0.016 0.000 1.049 238 A HN 0.588 nan 8.150 nan 0.000 0.529 239 L N 0.068 121.323 121.223 0.053 0.000 2.472 239 L HA 0.516 5.352 4.340 0.827 0.000 0.260 239 L C -1.419 175.638 176.870 0.312 0.000 0.963 239 L CA -0.512 54.421 54.840 0.156 0.000 0.829 239 L CB 2.371 44.514 42.059 0.140 0.000 1.348 239 L HN 0.061 nan 8.230 nan 0.000 0.408 240 L N 3.482 124.813 121.223 0.179 0.000 2.319 240 L HA 0.430 5.265 4.340 0.827 0.000 0.281 240 L C -0.558 176.235 176.870 -0.130 0.000 1.005 240 L CA -0.753 54.083 54.840 -0.007 0.000 0.828 240 L CB 1.906 43.944 42.059 -0.035 0.000 1.227 240 L HN 0.371 nan 8.230 nan 0.000 0.415 241 L N 3.613 124.483 121.223 -0.588 0.000 2.462 241 L HA 0.125 4.961 4.340 0.827 0.000 0.272 241 L C 0.430 177.096 176.870 -0.340 0.000 1.166 241 L CA 0.477 54.952 54.840 -0.608 0.000 0.880 241 L CB 0.358 41.667 42.059 -1.251 0.000 1.142 241 L HN 0.543 nan 8.230 nan 0.000 0.473 242 N N 2.812 121.401 118.700 -0.186 0.000 2.412 242 N HA -0.026 5.210 4.740 0.827 0.000 0.258 242 N C 1.281 176.698 175.510 -0.154 0.000 1.236 242 N CA 0.141 53.107 53.050 -0.140 0.000 0.882 242 N CB 0.527 38.958 38.487 -0.093 0.000 1.066 242 N HN 0.644 nan 8.380 nan 0.000 0.465 243 R N 3.110 123.528 120.500 -0.137 0.000 2.241 243 R HA -0.146 4.690 4.340 0.827 0.000 0.224 243 R C -0.272 175.968 176.300 -0.100 0.000 1.101 243 R CA 1.626 57.651 56.100 -0.126 0.000 0.995 243 R CB -0.486 29.748 30.300 -0.109 0.000 0.870 243 R HN 0.674 nan 8.270 nan 0.000 0.463 244 N N 0.360 119.006 118.700 -0.089 0.000 2.268 244 N HA -0.009 5.227 4.740 0.827 0.000 0.204 244 N C -0.111 175.352 175.510 -0.078 0.000 1.124 244 N CA -0.067 52.939 53.050 -0.074 0.000 0.838 244 N CB 0.250 38.700 38.487 -0.063 0.000 0.994 244 N HN 0.148 nan 8.380 nan 0.000 0.489 245 N N 0.562 119.205 118.700 -0.094 0.000 2.571 245 N HA 0.291 5.527 4.740 0.827 0.000 0.298 245 N C -0.169 175.273 175.510 -0.112 0.000 1.671 245 N CA -0.031 52.961 53.050 -0.097 0.000 0.900 245 N CB 0.223 38.653 38.487 -0.095 0.000 1.365 245 N HN 0.015 nan 8.380 nan 0.000 0.493 246 M N -1.574 117.965 119.600 -0.101 0.000 7.119 246 M HA -0.028 4.948 4.480 0.827 0.000 0.569 246 M C -1.191 175.041 176.300 -0.114 0.000 0.703 246 M CA 0.571 55.808 55.300 -0.105 0.000 1.280 246 M CB -1.339 31.216 32.600 -0.075 0.000 1.107 246 M HN 0.125 nan 8.290 nan 0.000 0.508 247 A N 0.000 122.720 122.820 -0.166 0.000 2.254 247 A HA 0.000 4.816 4.320 0.827 0.000 0.244 247 A CA 0.000 51.930 52.037 -0.179 0.000 0.836 247 A CB 0.000 18.925 19.000 -0.125 0.000 0.831 247 A HN 0.000 nan 8.150 nan 0.000 0.486